1,4-anhydro-6-o-dodecanoyl-d-glucitol
fo-82545deb46f9e544
Identity
- Type
- Molecular complex
- CAS
- 1338-39-2
- EC
- 215-663-3
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 54 across every transformer
Structure
This substance carries 7 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
45- Alkamuls S 20
- Alkamuls SML
- Arlacel 20
- Armotan ML
- Dehymuls SML
- Disponil SML 100
- Disponil SML 100N
- Emasol L 10
- Emasol L 10(F)
- Emasol L 10V
- Emasol Super L 10
- Emasol Super L 10F
- Glycomul L
- Glycomul LC
- Hodag SML
- Ionet S 20
- Kemotan S 20
- Lauric acid sorbitan ester
- Lonzest SML
- Montane 20
- Montane 20VGPha
- Newkalgen D 931
- Nikkol SL 10
- Nissan Nonion LP 20R
- Nissan Nonion LR 20R
- Nonion LP 20R
- Nonion LR 20R
- Pionin D 93-1
- Rheodol SP-L 10
- Rheodol Super SP-L 10
- S-MAZ 20
- S-MAZ 20M1
- Sorbitan lauric acid monoester
- Sorbitan ML
- Sorbitan monododecanoate
- Sorbitan monolauric acid ester
- Sorbitan, monododecanoate
- Sorbitan, monolaurate
- Sorbon S 20
- Sorgen 90
- SP-L 10
- Texnol SPT
- Tween 28
- Value SP 20
- Wallinat SML
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | KCFFTRNUGSQDSY-CIRFHOKZSA-N, LWZFANDGMFTDAV-BURFUSLBSA-N, LWZFANDGMFTDAV-IOVMHBDKSA-N, MPVXINJRXRIDDB-VCDGYCQFSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C12H24O2.C6H14O6/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;7-1-3(9)5(11)6(12)4(10)2-8/h2-11H2,1H3,(H,13,14);3-12H,1-2H2, InChI=1S/C12H24O2.C6H14O6/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;7-1-3(9)5(11)6(12)4(10)2-8/h2-11H2,1H3,(H,13,14);3-12H,1-2H2/t;3-,4+,5-,6-/m.1/s1, InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3/t14-,15+,17+,18+/m0/s1, InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3/t14-,15?,17+,18-/m1/s1, InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)24-15(12-19)18-17(22)14(20)13-23-18/h14-15,17-20,22H,2-13H2,1H3, InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)24-15(12-19)18-17(22)14(20)13-23-18/h14-15,17-20,22H,2-13H2,1H3/t14-,15+,17-,18+/m0/s1 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | CCCCCCCCCCCC(=O)O.C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O, CCCCCCCCCCCC(=O)OCC([C@@H]1[C@H]([C@@H](CO1)O)O)O, CCCCCCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)O)O)O, CCCCCCCCCCCC(=O)O[C@H](CO)[C@@H]1[C@H]([C@H](CO1)O)O |
| IUPAC name chemrof:IUPAC_name | (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;lauric acid, [(1R)-1-[(2S,3S,4S)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-ethyl] dodecanoate, [(1R)-1-[(2S,3S,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate, [(1R)-1-[(2S,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] dodecanoate, [(2R)-2-[(2R,3R,4S)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-ethyl] dodecanoate, [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate, [(2R)-2-[(2R,3R,4S)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] dodecanoate, [1-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dodecanoate, [1-(3,4-dihydroxytetrahydrofuran-2-yl)-2-hydroxy-ethyl] dodecanoate, [1-[3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-ethyl] dodecanoate, [2-[(2R,3S,4R)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-ethyl] dodecanoate, [2-[(2R,3S,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate, [2-[(2R,3S,4R)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] dodecanoate, dodecanoic acid [(1R)-1-[(2S,3S,4S)-3,4-dihydroxy-2-oxolanyl]-2-hydroxyethyl] ester, dodecanoic acid [(2R)-2-[(2R,3R,4S)-3,4-dihydroxy-2-oxolanyl]-2-hydroxyethyl] ester, dodecanoic acid [1-(3,4-dihydroxy-2-oxolanyl)-2-hydroxyethyl] ester, dodecanoic acid [2-[(2R,3S,4R)-3,4-dihydroxy-2-oxolanyl]-2-hydroxyethyl] ester, dodecanoic acid;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol, lauric acid [(1R)-1-[(2S,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] ester, lauric acid [(2R)-2-[(2R,3R,4S)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] ester, lauric acid [1-(3,4-dihydroxytetrahydrofuran-2-yl)-2-hydroxy-ethyl] ester, lauric acid [2-[(2R,3S,4R)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] ester |
| Molecular formula chemrof:molecular_formula | C18H34O6, C18H38O8 |
| SMILES string chemrof:smiles_string | CCCCCCCCCCCC(=O)O.OCC(O)C(O)C(O)C(O)CO, CCCCCCCCCCCC(=O)OC(CO)C1OCC(O)C1O, CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O |
Known URLs
19Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.
| Resource | URL | Recorded by |
|---|---|---|
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=1338-39-2 | enrich_references.consensus_cas_link |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=5959-89-7 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.014.240 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.111.766 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID9027609 | enrich_references.pubchem_identifier_url |
| drugbank.ca | https://www.drugbank.ca/drugs/DB20157 | enrich_references.pubchem_identifier_url |
| drugcentral.org | https://drugcentral.org/drugcard/3552 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3706389 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/6W9PS8B71J | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J223.909D | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=44102 | enrich_references.pubchem_identifier_url |
| ncithesaurus.nci.nih.gov | https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C75653 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/11046239 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/14926 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/21960595 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/86758344 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/98045654 | enrich_references.pubchem_compound |
| rxnav.nlm.nih.gov | https://rxnav.nlm.nih.gov/id/rxnorm/1363055 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Sorbitan_monolaurate | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 71097573-34f1-443a-b186-20c65a7fef4a | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| c364cee8-394a-4f7f-b2a3-5cc2a08ec398 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| 7c69a9b7-6d1e-4e95-b468-e85afae13592 | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| 6bcd53b9-a64a-4608-b8b3-48140f654239 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 241b386a-1e28-4aef-b4db-b8c6a4f9e8db | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| da0df615-8406-4b5d-bbda-35e397c28d89 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| f3b56a6a-83ca-4fff-8ab1-f2e62478b87c | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 659a7ef8-9f33-45e9-b96c-1a14e46a8a2a | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| d63d2250-6813-4bba-9040-861a4b329a0e | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 135143a8-9c5e-4f97-aea3-ceafb7f30931 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 66a10986-2ad4-4b11-8abe-982cbcd192fa | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 14f52b99-5ff9-4189-a6e1-20b4b261275e | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| 7b6721fb-7dc9-4741-bc46-a8aab4cd6a6c | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (54 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-82545deb46f9e544",
"prefLabel": [
{
"@value": "1,4-anhydro-6-o-dodecanoyl-d-glucitol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "bootstrap_labels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "legacy name field"
}
}
],
"altLabel": [
{
"@value": "Alkamuls S 20",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Alkamuls SML",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Arlacel 20",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Armotan ML",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Dehymuls SML",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Disponil SML 100",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Disponil SML 100N",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Emasol L 10",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Emasol L 10(F)",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Emasol L 10V",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Emasol Super L 10",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Emasol Super L 10F",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Glycomul L",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Glycomul LC",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Hodag SML",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Ionet S 20",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Kemotan S 20",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Lauric acid sorbitan ester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Lonzest SML",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Montane 20",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Montane 20VGPha",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Newkalgen D 931",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Nikkol SL 10",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Nissan Nonion LP 20R",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Nissan Nonion LR 20R",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Nonion LP 20R",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Nonion LR 20R",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Pionin D 93-1",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Rheodol SP-L 10",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Rheodol Super SP-L 10",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "S-MAZ 20",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "S-MAZ 20M1",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Sorbitan lauric acid monoester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Sorbitan ML",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Sorbitan monododecanoate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Sorbitan monolauric acid ester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Sorbitan, monododecanoate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Sorbitan, monolaurate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Sorbon S 20",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Sorgen 90",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "SP-L 10",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Texnol SPT",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Tween 28",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Value SP 20",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Wallinat SML",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1338-39-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C18H34O6",
"C18H38O8"
],
"attested_by": {
"C18H34O6": [
"enrich_references.pubchem_semantic"
],
"C18H38O8": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:14926",
"CID:11046239",
"CID:21960595",
"CID:86758344",
"CID:98045654"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCC(=O)O.C(C(C(C(C(CO)O)O)O)O)O"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"KCFFTRNUGSQDSY-CIRFHOKZSA-N",
"LWZFANDGMFTDAV-BURFUSLBSA-N",
"LWZFANDGMFTDAV-IOVMHBDKSA-N",
"MPVXINJRXRIDDB-VCDGYCQFSA-N"
],
"attested_by": {
"KCFFTRNUGSQDSY-CIRFHOKZSA-N": [
"enrich_references.pubchem_semantic"
],
"LWZFANDGMFTDAV-BURFUSLBSA-N": [
"enrich_references.pubchem_semantic"
],
"LWZFANDGMFTDAV-IOVMHBDKSA-N": [
"enrich_references.pubchem_semantic"
],
"MPVXINJRXRIDDB-VCDGYCQFSA-N": [
"enrich_references.pubchem_semantic"
]
},
"rdfs:label": "InChIKey",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:14926",
"CID:11046239",
"CID:21960595",
"CID:86758344",
"CID:98045654"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
}
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"@value": [
"CCCCCCCCCCCC(=O)O.OCC(O)C(O)C(O)C(O)CO",
"CCCCCCCCCCCC(=O)OC(CO)C1OCC(O)C1O",
"CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O"
],
"attested_by": {
"CCCCCCCCCCCC(=O)O.C(C(C(C(C(CO)O)O)O)O)O": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
],
"CCCCCCCCCCCC(=O)O.C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O": [
"enrich_references.pubchem_semantic"
],
"CCCCCCCCCCCC(=O)OC(CO)C1C(C(CO1)O)O": [
"enrich_references.pubchem_semantic"
],
"CCCCCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O": [
"enrich_references.pubchem_semantic"
],
"CCCCCCCCCCCC(=O)OCC([C@@H]1[C@H]([C@@H](CO1)O)O)O": [
"enrich_references.pubchem_semantic"
],
"CCCCCCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)O)O)O": [
"enrich_references.pubchem_semantic"
],
"CCCCCCCCCCCC(=O)O[C@H](CO)[C@@H]1[C@H]([C@H](CO1)O)O": [
"enrich_references.pubchem_semantic"
]
},
"rdfs:label": "SMILES",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:14926",
"CID:11046239",
"CID:21960595",
"CID:86758344",
"CID:98045654"
],
"prov:wasDerivedFrom": "pubchem.props.SMILES"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCC(=O)O.C(C(C(C(C(CO)O)O)O)O)O"
]
},
{
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCC(=O)O.C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O",
"CCCCCCCCCCCC(=O)OCC([C@@H]1[C@H]([C@@H](CO1)O)O)O",
"CCCCCCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)O)O)O",
"CCCCCCCCCCCC(=O)O[C@H](CO)[C@@H]1[C@H]([C@H](CO1)O)O"
],
"prov:wasDerivedFrom": "smiles_string.stereochemistry_removed"
}
]
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"@value": [
"InChI=1S/C12H24O2.C6H14O6/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;7-1-3(9)5(11)6(12)4(10)2-8/h2-11H2,1H3,(H,13,14);3-12H,1-2H2",
"InChI=1S/C12H24O2.C6H14O6/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;7-1-3(9)5(11)6(12)4(10)2-8/h2-11H2,1H3,(H,13,14);3-12H,1-2H2/t;3-,4+,5-,6-/m.1/s1",
"InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3/t14-,15+,17+,18+/m0/s1",
"InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3/t14-,15?,17+,18-/m1/s1",
"InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)24-15(12-19)18-17(22)14(20)13-23-18/h14-15,17-20,22H,2-13H2,1H3",
"InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)24-15(12-19)18-17(22)14(20)13-23-18/h14-15,17-20,22H,2-13H2,1H3/t14-,15+,17-,18+/m0/s1"
],
"attested_by": {
"InChI=1S/C12H24O2.C6H14O6/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;7-1-3(9)5(11)6(12)4(10)2-8/h2-11H2,1H3,(H,13,14);3-12H,1-2H2/t;3-,4+,5-,6-/m.1/s1": [
"enrich_references.pubchem_semantic"
],
"InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3/t14-,15+,17+,18+/m0/s1": [
"enrich_references.pubchem_semantic"
],
"InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3/t14-,15?,17+,18-/m1/s1": [
"enrich_references.pubchem_semantic"
],
"InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)24-15(12-19)18-17(22)14(20)13-23-18/h14-15,17-20,22H,2-13H2,1H3": [
"enrich_references.pubchem_semantic"
],
"InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)24-15(12-19)18-17(22)14(20)13-23-18/h14-15,17-20,22H,2-13H2,1H3/t14-,15+,17-,18+/m0/s1": [
"enrich_references.pubchem_semantic"
],
"InChI=1S/C12H24O2.C6H14O6/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;7-1-3(9)5(11)6(12)4(10)2-8/h2-11H2,1H3,(H,13,14);3-12H,1-2H2": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"rdfs:label": "InChI",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:14926",
"CID:11046239",
"CID:21960595",
"CID:86758344",
"CID:98045654"
],
"prov:wasDerivedFrom": "pubchem.props.InChI"
},
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCC(=O)O.C(C(C(C(C(CO)O)O)O)O)O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCC(=O)O.C(C(C(C(C(CO)O)O)O)O)O"
]
}
]
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"@value": [
"(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;lauric acid",
"[(1R)-1-[(2S,3S,4S)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-ethyl] dodecanoate",
"[(1R)-1-[(2S,3S,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate",
"[(1R)-1-[(2S,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] dodecanoate",
"[(2R)-2-[(2R,3R,4S)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-ethyl] dodecanoate",
"[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate",
"[(2R)-2-[(2R,3R,4S)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] dodecanoate",
"[1-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dodecanoate",
"[1-(3,4-dihydroxytetrahydrofuran-2-yl)-2-hydroxy-ethyl] dodecanoate",
"[1-[3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-ethyl] dodecanoate",
"[2-[(2R,3S,4R)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-ethyl] dodecanoate",
"[2-[(2R,3S,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate",
"[2-[(2R,3S,4R)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] dodecanoate",
"dodecanoic acid [(1R)-1-[(2S,3S,4S)-3,4-dihydroxy-2-oxolanyl]-2-hydroxyethyl] ester",
"dodecanoic acid [(2R)-2-[(2R,3R,4S)-3,4-dihydroxy-2-oxolanyl]-2-hydroxyethyl] ester",
"dodecanoic acid [1-(3,4-dihydroxy-2-oxolanyl)-2-hydroxyethyl] ester",
"dodecanoic acid [2-[(2R,3S,4R)-3,4-dihydroxy-2-oxolanyl]-2-hydroxyethyl] ester",
"dodecanoic acid;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol",
"lauric acid [(1R)-1-[(2S,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] ester",
"lauric acid [(2R)-2-[(2R,3R,4S)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] ester",
"lauric acid [1-(3,4-dihydroxytetrahydrofuran-2-yl)-2-hydroxy-ethyl] ester",
"lauric acid [2-[(2R,3S,4R)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] ester"
],
"attested_by": {
"(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;lauric acid": [
"enrich_references.pubchem_semantic"
],
"[(1R)-1-[(2S,3S,4S)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-ethyl] dodecanoate": [
"enrich_references.pubchem_semantic"
],
"[(1R)-1-[(2S,3S,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate": [
"enrich_references.pubchem_semantic"
],
"[(1R)-1-[(2S,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] dodecanoate": [
"enrich_references.pubchem_semantic"
],
"[(2R)-2-[(2R,3R,4S)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-ethyl] dodecanoate": [
"enrich_references.pubchem_semantic"
],
"[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate": [
"enrich_references.pubchem_semantic"
],
"[(2R)-2-[(2R,3R,4S)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] dodecanoate": [
"enrich_references.pubchem_semantic"
],
"[1-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] dodecanoate": [
"enrich_references.pubchem_semantic"
],
"[1-(3,4-dihydroxytetrahydrofuran-2-yl)-2-hydroxy-ethyl] dodecanoate": [
"enrich_references.pubchem_semantic"
],
"[1-[3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-ethyl] dodecanoate": [
"enrich_references.pubchem_semantic"
],
"[2-[(2R,3S,4R)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-ethyl] dodecanoate": [
"enrich_references.pubchem_semantic"
],
"[2-[(2R,3S,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate": [
"enrich_references.pubchem_semantic"
],
"[2-[(2R,3S,4R)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] dodecanoate": [
"enrich_references.pubchem_semantic"
],
"dodecanoic acid [(1R)-1-[(2S,3S,4S)-3,4-dihydroxy-2-oxolanyl]-2-hydroxyethyl] ester": [
"enrich_references.pubchem_semantic"
],
"dodecanoic acid [(2R)-2-[(2R,3R,4S)-3,4-dihydroxy-2-oxolanyl]-2-hydroxyethyl] ester": [
"enrich_references.pubchem_semantic"
],
"dodecanoic acid [1-(3,4-dihydroxy-2-oxolanyl)-2-hydroxyethyl] ester": [
"enrich_references.pubchem_semantic"
],
"dodecanoic acid [2-[(2R,3S,4R)-3,4-dihydroxy-2-oxolanyl]-2-hydroxyethyl] ester": [
"enrich_references.pubchem_semantic"
],
"dodecanoic acid;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol": [
"enrich_references.pubchem_semantic"
],
"lauric acid [(1R)-1-[(2S,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] ester": [
"enrich_references.pubchem_semantic"
],
"lauric acid [(2R)-2-[(2R,3R,4S)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] ester": [
"enrich_references.pubchem_semantic"
],
"lauric acid [1-(3,4-dihydroxytetrahydrofuran-2-yl)-2-hydroxy-ethyl] ester": [
"enrich_references.pubchem_semantic"
],
"lauric acid [2-[(2R,3S,4R)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] ester": [
"enrich_references.pubchem_semantic"
]
},
"rdfs:label": "IUPAC name",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:14926",
"CID:11046239",
"CID:21960595",
"CID:86758344",
"CID:98045654"
],
"prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
}
},
"https://w3id.org/chemrof/isomeric_smiles_string": {
"rdfs:label": "isomeric smiles string",
"@value": [
"CCCCCCCCCCCC(=O)O.C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O",
"CCCCCCCCCCCC(=O)OCC([C@@H]1[C@H]([C@@H](CO1)O)O)O",
"CCCCCCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)O)O)O",
"CCCCCCCCCCCC(=O)O[C@H](CO)[C@@H]1[C@H]([C@H](CO1)O)O"
],
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:14926",
"CID:11046239",
"CID:21960595",
"CID:86758344",
"CID:98045654"
],
"prov:wasDerivedFrom": "pubchem.props.SMILES"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCC(=O)O.C(C(C(C(C(CO)O)O)O)O)O"
]
},
{
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "smiles_string"
}
]
}
},
"references": [
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J223.909D",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:11046239;CAS:1338-39-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1338-39-2]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.014.240",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:11046239;CAS:1338-39-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1338-39-2]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.111.766",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:11046239;CAS:1338-39-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1338-39-2]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=1338-39-2",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1338-39-2"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=5959-89-7",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:11046239;CAS:1338-39-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1338-39-2]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID9027609",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:11046239;CAS:1338-39-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1338-39-2]"
}
},
{
"@id": "https://drugcentral.org/drugcard/3552",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:11046239;CAS:1338-39-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1338-39-2]"
}
},
{
"@id": "https://en.wikipedia.org/wiki/Sorbitan_monolaurate",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:11046239;CAS:1338-39-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1338-39-2]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/6W9PS8B71J",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:11046239;CAS:1338-39-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1338-39-2]"
}
},
{
"@id": "https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C75653",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:11046239;CAS:1338-39-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1338-39-2]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/11046239",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:11046239;CAS:1338-39-2"
],
"prov:wasDerivedFrom": "pubchem.by_cas[1338-39-2]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/14926",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:14926;CAS:1338-39-2"
],
"prov:wasDerivedFrom": "pubchem.by_cas[1338-39-2]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/21960595",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:21960595;CAS:1338-39-2"
],
"prov:wasDerivedFrom": "pubchem.by_cas[1338-39-2]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/86758344",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:86758344;CAS:1338-39-2"
],
"prov:wasDerivedFrom": "pubchem.by_cas[1338-39-2]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/98045654",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:98045654;CAS:1338-39-2"
],
"prov:wasDerivedFrom": "pubchem.by_cas[1338-39-2]"
}
},
{
"@id": "https://rxnav.nlm.nih.gov/id/rxnorm/1363055",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:11046239;CAS:1338-39-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1338-39-2]"
}
},
{
"@id": "https://www.drugbank.ca/drugs/DB20157",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:11046239;CAS:1338-39-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1338-39-2]"
}
},
{
"@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3706389",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:11046239;CAS:1338-39-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1338-39-2]"
}
},
{
"@id": "https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=44102",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:11046239;CAS:1338-39-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1338-39-2]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "135143a8-9c5e-4f97-aea3-ceafb7f30931",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "multi_component_neutral",
"reason": "",
"types": [
"https://w3id.org/chemrof/MolecularComplex"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "semantic_typing.rule.multi_component_neutral"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"1338-39-2"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=1338-39-2"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
"http://semanticscience.org/resource/CHEMINF_000447": {
"@value": [
"215-663-3"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=215-663-3"
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "ec_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/MolecularComplex"
]
}Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works