Oxepan-2-one
fo-65a66255ca9db827
Identity
- Type
- Neutral molecule
- CAS
- 502-44-3
- EC
- 207-938-1
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 55 across every transformer
Structure
Alternative labels
26- 1,6-hexanolide
- 1-Oxa-2-oxocycloheptane
- 2-oxacycloheptanone
- 2-Oxepanone
- 2-oxohexamethylene oxide
- 2-Oxooxopane
- 6-hexanolactone
- 6-Hexanolide
- 6-hydroxyhexanoic acid lactone
- 6-hydroxyhexanoic acid, epsilon-lactone
- caprolactone
- Caprolactone A
- epsilon-Caprolactone
- epsilon-caprolactone monomer
- Hexamethylene oxide, 2-oxo-
- hexan-6-olide
- hexano-6-lactone
- Hexanoic acid, 6-hydroxy-, lactone
- Hexanoic acid, 6-hydroxy-, ε-lactone
- hexanoic acid, epsilon-lactone
- Nyrim 1 Additive 6
- Placcel M
- Tone ECEQ
- Tone Monomer EC
- ε-Caprolactone
- ε-Hexanolactone
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | PAPBSGBWRJIAAV-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2 |
| IUPAC name chemrof:IUPAC_name | Oxepan-2-one |
| Molecular formula chemrof:molecular_formula | C6H10O2 |
| Molecular mass chemrof:molecular_mass | 114.144 |
| Monoisotopic mass chemrof:monoisotopic_mass | 114.06808 |
| SMILES string chemrof:smiles_string | O=C1CCCCCO1 |
Known URLs
23Where 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=24980-41-4 | enrich_references.pubchem_identifier_url |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=502-44-3 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17915 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.007.217 | enrich_references.pubchem_identifier_url |
| chemicalsafety.ilo.org | https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1741 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID4027159 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL373123 | enrich_references.pubchem_identifier_url |
| gmelin | gmelin:675457 | enrich_references.chebi_xrefs |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/56RE988L1R | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0060476 | enrich_references.chebi_xrefs |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.566K | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C01880 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C01880 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=51089 | enrich_references.pubchem_identifier_url |
| MetaCyc | https://metacyc.org/compound?orgid=META&id=CPD-101 | enrich_references.chebi_xrefs |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/10401 | enrich_references.pubchem_compound |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/24453135 | enrich_references.chebi_xrefs |
| reaxys | reaxys:106919 | enrich_references.chebi_xrefs |
| rxnav.nlm.nih.gov | https://rxnav.nlm.nih.gov/id/rxnorm/1998122 | enrich_references.pubchem_identifier_url |
| umbbd.compound | umbbd.compound:c0059 | enrich_references.chebi_xrefs |
| Wikidata | https://www.wikidata.org/wiki/Q288104 | enrich_references.pubchem_identifier_url |
| Wikidata | https://www.wikidata.org/wiki/Q72498352 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Caprolactone | enrich_references.chebi_xrefs |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 21084133-f947-487d-bca2-61ddd71d7847 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 949bf984-d809-4675-a063-7c048a7832db | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| ad12c34f-965a-4a82-9283-4ee20666e8b6 | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| c799fe62-8dd5-4167-97c6-d3cdeb48e69e | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 70fdb634-5b15-448d-bf4e-413c3a57351a | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| 3daa44e5-c895-4ece-ab29-39f135a59ae7 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 037103b7-5ace-4260-a777-1b2f77e94a98 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| cf9d227e-710e-4b3d-8166-4144e2ed9ea1 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| 8d9f5b37-312a-477c-8ac9-fa03c78dce3c | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 382e4353-d36c-46eb-9440-854ea489f2c7 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 06722220-43c4-4b9d-a5ab-9612fc728181 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 48d23f43-4845-4ec1-8419-be8d903eaccb | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| 50b2e23c-a6e5-4cb9-a0ef-37e2a140b5a4 | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (55 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-65a66255ca9db827",
"prefLabel": [
{
"@value": "Oxepan-2-one",
"@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": "1,6-hexanolide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_17915"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "1-Oxa-2-oxocycloheptane",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_17915"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "2-oxacycloheptanone",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_17915"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "2-Oxepanone",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_17915"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "2-oxohexamethylene oxide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_17915"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "2-Oxooxopane",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:502-44-3",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=502-44-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "6-hexanolactone",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_17915"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "6-Hexanolide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_17915"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "6-hydroxyhexanoic acid lactone",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_17915"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "6-hydroxyhexanoic acid, epsilon-lactone",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_17915"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "caprolactone",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_17915"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "Caprolactone A",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:502-44-3",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=502-44-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "epsilon-Caprolactone",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_17915"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "epsilon-caprolactone monomer",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_17915"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "Hexamethylene oxide, 2-oxo-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:502-44-3",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=502-44-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "hexan-6-olide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_17915"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "hexano-6-lactone",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_17915"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "Hexanoic acid, 6-hydroxy-, lactone",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:502-44-3",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=502-44-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Hexanoic acid, 6-hydroxy-, ε-lactone",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:502-44-3",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=502-44-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "hexanoic acid, epsilon-lactone",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_17915"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "Nyrim 1 Additive 6",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:502-44-3",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=502-44-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Placcel M",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:502-44-3",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=502-44-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Tone ECEQ",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:502-44-3",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=502-44-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Tone Monomer EC",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:502-44-3",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=502-44-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "ε-Caprolactone",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:502-44-3",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=502-44-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "ε-Hexanolactone",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:502-44-3",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=502-44-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C6H10O2"
],
"attested_by": {
"C6H10O2": [
"enrich_references.chebi_semantic",
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_17915"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
},
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:10401"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C1CCCCCO1"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"O=C1CCCCCO1"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Oxepan-2-one"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C1CCCCCO1"
]
}
],
"attested_by": {
"O=C1CCCCCO1": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Oxepan-2-one"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C1CCCCCO1"
]
}
],
"attested_by": {
"InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"PAPBSGBWRJIAAV-UHFFFAOYSA-N"
],
"attested_by": {
"PAPBSGBWRJIAAV-UHFFFAOYSA-N": [
"enrich_references.chebi_semantic",
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_17915"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.inchi_key_string"
},
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:10401"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C1CCCCCO1"
]
}
]
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"@value": [
114.144
],
"attested_by": {
"114.144": [
"enrich_references.chebi_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular mass",
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_17915"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.mass"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C1CCCCCO1"
]
}
]
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"@value": [
114.06808
],
"attested_by": {
"114.06808": [
"enrich_references.chebi_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Monoisotopic mass",
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_17915"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.monoisotopic_mass"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C1CCCCCO1"
]
}
]
},
"https://w3id.org/chemrof/elemental_charge": {
"@id": "https://w3id.org/chemrof/elemental_charge",
"@value": [
0
],
"attested_by": {
"0": [
"enrich_references.chebi_semantic"
]
},
"rdfs:label": "Elemental charge",
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/NUM",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_17915"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.charge"
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"Oxepan-2-one"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Oxepan-2-one"
]
},
"attested_by": {
"Oxepan-2-one": [
"opsin_iupac"
]
}
}
},
"references": [
{
"@id": "gmelin:675457",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_17915"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.566K",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:10401;CAS:502-44-3"
],
"prov:wasDerivedFrom": "pubchem.identifiers[502-44-3]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.007.217",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:10401;CAS:502-44-3"
],
"prov:wasDerivedFrom": "pubchem.identifiers[502-44-3]"
}
},
{
"@id": "https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1741",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:10401;CAS:502-44-3"
],
"prov:wasDerivedFrom": "pubchem.identifiers[502-44-3]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=24980-41-4",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:10401;CAS:502-44-3"
],
"prov:wasDerivedFrom": "pubchem.identifiers[502-44-3]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=502-44-3",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_17915"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID4027159",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:10401;CAS:502-44-3"
],
"prov:wasDerivedFrom": "pubchem.identifiers[502-44-3]"
}
},
{
"@id": "https://en.wikipedia.org/wiki/Caprolactone",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_17915"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/56RE988L1R",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:10401;CAS:502-44-3"
],
"prov:wasDerivedFrom": "pubchem.identifiers[502-44-3]"
}
},
{
"@id": "https://hmdb.ca/metabolites/HMDB0060476",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_17915"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://metacyc.org/compound?orgid=META&id=CPD-101",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_17915"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/10401",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:10401;CAS:502-44-3"
],
"prov:wasDerivedFrom": "pubchem.by_cas[502-44-3]"
}
},
{
"@id": "https://pubmed.ncbi.nlm.nih.gov/24453135",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_17915"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://rxnav.nlm.nih.gov/id/rxnorm/1998122",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:10401;CAS:502-44-3"
],
"prov:wasDerivedFrom": "pubchem.identifiers[502-44-3]"
}
},
{
"@id": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17915",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_id_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_17915"
],
"prov:wasDerivedFrom": "chebi.id"
}
},
{
"@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL373123",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:10401;CAS:502-44-3"
],
"prov:wasDerivedFrom": "pubchem.identifiers[502-44-3]"
}
},
{
"@id": "https://www.genome.jp/entry/C01880",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_17915"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://www.kegg.jp/entry/C01880",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:10401;CAS:502-44-3"
],
"prov:wasDerivedFrom": "pubchem.identifiers[502-44-3]"
}
},
{
"@id": "https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=51089",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:10401;CAS:502-44-3"
],
"prov:wasDerivedFrom": "pubchem.identifiers[502-44-3]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q288104",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:10401;CAS:502-44-3"
],
"prov:wasDerivedFrom": "pubchem.identifiers[502-44-3]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q72498352",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:10401;CAS:502-44-3"
],
"prov:wasDerivedFrom": "pubchem.identifiers[502-44-3]"
}
},
{
"@id": "reaxys:106919",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_17915"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "umbbd.compound:c0059",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_17915"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "037103b7-5ace-4260-a777-1b2f77e94a98",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "neutral_molecule",
"reason": "",
"types": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"502-44-3"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=502-44-3"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=502-44-3"
}
],
"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": [
"207-938-1"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=207-938-1"
],
"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,
"http://www.w3.org/2004/02/skos/core#definition": [
{
"@value": "A ε-lactone that is oxepane substituted by an oxo group at position 2.",
"@language": "en",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_definition",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_17915"
],
"prov:wasDerivedFrom": "chebi.definition"
}
}
],
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}
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