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Benzoic Acid, 2-hydroxy-, Mono-c14-18-alkyl Derivs., Calcium Salts (2:1)
| Flow Object ID | fo-c39b4e2ce3d791c9 | ||||||
|---|---|---|---|---|---|---|---|
| Type | Consensus | ||||||
| prefLabel |
|
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| Alt Labels |
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| CAS Numbers |
114959-46-5
|
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| EC Numbers |
931-276-9
|
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| Changes Applied | 26 |
Provenance
| Field | Value |
|---|---|
| Resolver | hybrid_name_cas_v1 |
| Seed Source | EF 3.1 |
| Seed Flow | 0b0a40c6-09b2-43b8-a77c-5eee0c9ec30b |
Properties
| Predicate | Value |
|---|---|
| InChIKey |
RPEMQNHWDRJDHW-UHFFFAOYSA-N, XLBQLQDIUSXFDG-UHFFFAOYSA-M
|
| InChI |
InChI=1S/C22H36O3.Ca.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(21(19)23)22(24)25;;/h15,17-18,23H,2-14,16H2,1H3,(H,24,25);;/q;+2;-1/p-1, InChI=1S/C23H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19-21(22(20)24)23(25)26/h16,18-19,24H,2-15,17H2,1H3,(H,25,26)
|
| IUPAC name |
3-cetyl-2-hydroxy-benzoic acid, 3-hexadecyl-2-hydroxy-benzoic acid, 3-hexadecyl-2-hydroxybenzoic acid, 3-hexadecyl-2-oxidanyl-benzoic acid, calcium;hydride;2-hydroxy-3-pentadecyl-benzoate, calcium;hydride;2-hydroxy-3-pentadecylbenzoate, calcium;hydride;2-oxidanyl-3-pentadecyl-benzoate
|
| Molecular formula |
C22H36CaO3, C23H38O3
|
| Molecular mass |
362.554
|
| Monoisotopic mass |
362.282095
|
| SMILES |
CCCCCCCCCCCCCCCCC1=C(C(=CC=C1)C(=O)O)O, CCCCCCCCCCCCCCCCc1cccc(C(=O)O)c1O, [H-].CCCCCCCCCCCCCCCC1=C(C(=CC=C1)C(=O)[O-])O.[Ca+2]
|
References
- https://commonchemistry.cas.org/detail?cas_rn=114959-46-5
- https://comptox.epa.gov/dashboard/DTXSID30880392
- https://pubchem.ncbi.nlm.nih.gov/compound/20849321
- https://pubchem.ncbi.nlm.nih.gov/compound/3086561
- https://www.wikidata.org/wiki/Q81981508
Linked Elementary Flows
| UUID | Source | Unit | Context | LCIA Factors | Consensus Changes |
|---|---|---|---|---|---|
6f809b87… |
EF 3.1 | kg | Environmental → Air → Aircraft cruise height | 4 | 2 |
0b0a40c6… |
EF 3.1 | kg | Environmental → Air → Ground level → Rural (<1000 people/square mile) | 0 | 2 |
6b52ae8e… |
EF 3.1 | kg | Environmental → Air → Ground level → Urban (>1000 people/square mile) | 4 | 2 |
ca34e045… |
EF 3.1 | kg | Environmental → Air → High stack, >150 meters | 4 | 2 |
161f8193… |
EF 3.1 | kg | Environmental → Air → Unknown | 4 | 2 |
dd3e3fca… |
EF 3.1 | kg | Environmental → Air → Unknown | 4 | 2 |
ff4761e9… |
EF 3.1 | kg | Environmental → Ground → Agricultural | 4 | 2 |
2b906786… |
EF 3.1 | kg | Environmental → Ground → Unknown | 4 | 2 |
3007877b… |
EF 3.1 | kg | Environmental → Water → Ocean | 4 | 2 |
cd41f435… |
EF 3.1 | kg | Environmental → Water → Surface water | 4 | 2 |
2fc9dd70… |
EF 3.1 | kg | Environmental → Water → Unknown | 4 | 2 |
▶
Changes Applied
| Elementary Flow | Field | Old Value | New Value | Comment |
|---|---|---|---|---|
0b0a40c6… |
altLabel |
— |
[{"@value":"Benzoic acid, 2-hydroxy-, mono-C<sub>14-18</sub>-alkyl derivs., calcium salts (2:1)","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:114959-46-5","https://commonchemistry.cas.org/detail?cas_rn=114959-46-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzoicacid,2-hydroxy-,mono-c14-18-alkylderivs.,calciumsalts(2:1)||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=114959-46-5; added Common Chemistry CAS names as altLabel: Benzoic acid, 2-hydroxy-, mono-C<sub>14-18</sub>-alkyl derivs., calcium salts (2:1); object_uuid=fo-c39b4e2ce3d791c9 |
0b0a40c6… |
cas_match_labels |
— |
{"114959-46-5":"exactMatch"} |
group_key=benzoicacid,2-hydroxy-,mono-c14-18-alkylderivs.,calciumsalts(2:1)||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); group_sources=[]; cas_sources={'114959-46-5': []}; assigned CAS labels from group consensus; object_uuid=fo-c39b4e2ce3d791c9: {'114959-46-5': 'exactMatch'} |
1363ec25… |
altLabel |
— |
[{"@value":"Benzoic acid, 2-hydroxy-, mono-C<sub>14-18</sub>-alkyl derivs., calcium salts (2:1)","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:114959-46-5","https://commonchemistry.cas.org/detail?cas_rn=114959-46-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzoicacid,2-hydroxy-,mono-c14-18-alkylderivs.,calciumsalts(2:1)||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=114959-46-5; added Common Chemistry CAS names as altLabel: Benzoic acid, 2-hydroxy-, mono-C<sub>14-18</sub>-alkyl derivs., calcium salts (2:1); object_uuid=fo-c39b4e2ce3d791c9 |
1363ec25… |
cas_match_labels |
— |
{"114959-46-5":"exactMatch"} |
group_key=benzoicacid,2-hydroxy-,mono-c14-18-alkylderivs.,calciumsalts(2:1)||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); group_sources=[]; cas_sources={'114959-46-5': []}; assigned CAS labels from group consensus; object_uuid=fo-c39b4e2ce3d791c9: {'114959-46-5': 'exactMatch'} |
161f8193… |
altLabel |
— |
[{"@value":"Benzoic acid, 2-hydroxy-, mono-C<sub>14-18</sub>-alkyl derivs., calcium salts (2:1)","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:114959-46-5","https://commonchemistry.cas.org/detail?cas_rn=114959-46-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzoicacid,2-hydroxy-,mono-c14-18-alkylderivs.,calciumsalts(2:1)||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=114959-46-5; added Common Chemistry CAS names as altLabel: Benzoic acid, 2-hydroxy-, mono-C<sub>14-18</sub>-alkyl derivs., calcium salts (2:1); object_uuid=fo-c39b4e2ce3d791c9 |
161f8193… |
cas_match_labels |
— |
{"114959-46-5":"exactMatch"} |
group_key=benzoicacid,2-hydroxy-,mono-c14-18-alkylderivs.,calciumsalts(2:1)||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); group_sources=[]; cas_sources={'114959-46-5': []}; assigned CAS labels from group consensus; object_uuid=fo-c39b4e2ce3d791c9: {'114959-46-5': 'exactMatch'} |
2b906786… |
altLabel |
— |
[{"@value":"Benzoic acid, 2-hydroxy-, mono-C<sub>14-18</sub>-alkyl derivs., calcium salts (2:1)","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:114959-46-5","https://commonchemistry.cas.org/detail?cas_rn=114959-46-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzoicacid,2-hydroxy-,mono-c14-18-alkylderivs.,calciumsalts(2:1)||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=114959-46-5; added Common Chemistry CAS names as altLabel: Benzoic acid, 2-hydroxy-, mono-C<sub>14-18</sub>-alkyl derivs., calcium salts (2:1); object_uuid=fo-c39b4e2ce3d791c9 |
2b906786… |
cas_match_labels |
— |
{"114959-46-5":"exactMatch"} |
group_key=benzoicacid,2-hydroxy-,mono-c14-18-alkylderivs.,calciumsalts(2:1)||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); group_sources=[]; cas_sources={'114959-46-5': []}; assigned CAS labels from group consensus; object_uuid=fo-c39b4e2ce3d791c9: {'114959-46-5': 'exactMatch'} |
2fc9dd70… |
altLabel |
— |
[{"@value":"Benzoic acid, 2-hydroxy-, mono-C<sub>14-18</sub>-alkyl derivs., calcium salts (2:1)","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:114959-46-5","https://commonchemistry.cas.org/detail?cas_rn=114959-46-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzoicacid,2-hydroxy-,mono-c14-18-alkylderivs.,calciumsalts(2:1)||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=114959-46-5; added Common Chemistry CAS names as altLabel: Benzoic acid, 2-hydroxy-, mono-C<sub>14-18</sub>-alkyl derivs., calcium salts (2:1); object_uuid=fo-c39b4e2ce3d791c9 |
2fc9dd70… |
cas_match_labels |
— |
{"114959-46-5":"exactMatch"} |
group_key=benzoicacid,2-hydroxy-,mono-c14-18-alkylderivs.,calciumsalts(2:1)||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); group_sources=[]; cas_sources={'114959-46-5': []}; assigned CAS labels from group consensus; object_uuid=fo-c39b4e2ce3d791c9: {'114959-46-5': 'exactMatch'} |
3007877b… |
altLabel |
— |
[{"@value":"Benzoic acid, 2-hydroxy-, mono-C<sub>14-18</sub>-alkyl derivs., calcium salts (2:1)","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:114959-46-5","https://commonchemistry.cas.org/detail?cas_rn=114959-46-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzoicacid,2-hydroxy-,mono-c14-18-alkylderivs.,calciumsalts(2:1)||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=114959-46-5; added Common Chemistry CAS names as altLabel: Benzoic acid, 2-hydroxy-, mono-C<sub>14-18</sub>-alkyl derivs., calcium salts (2:1); object_uuid=fo-c39b4e2ce3d791c9 |
3007877b… |
cas_match_labels |
— |
{"114959-46-5":"exactMatch"} |
group_key=benzoicacid,2-hydroxy-,mono-c14-18-alkylderivs.,calciumsalts(2:1)||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); group_sources=[]; cas_sources={'114959-46-5': []}; assigned CAS labels from group consensus; object_uuid=fo-c39b4e2ce3d791c9: {'114959-46-5': 'exactMatch'} |
6b52ae8e… |
altLabel |
— |
[{"@value":"Benzoic acid, 2-hydroxy-, mono-C<sub>14-18</sub>-alkyl derivs., calcium salts (2:1)","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:114959-46-5","https://commonchemistry.cas.org/detail?cas_rn=114959-46-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzoicacid,2-hydroxy-,mono-c14-18-alkylderivs.,calciumsalts(2:1)||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=114959-46-5; added Common Chemistry CAS names as altLabel: Benzoic acid, 2-hydroxy-, mono-C<sub>14-18</sub>-alkyl derivs., calcium salts (2:1); object_uuid=fo-c39b4e2ce3d791c9 |
6b52ae8e… |
cas_match_labels |
— |
{"114959-46-5":"exactMatch"} |
group_key=benzoicacid,2-hydroxy-,mono-c14-18-alkylderivs.,calciumsalts(2:1)||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); group_sources=[]; cas_sources={'114959-46-5': []}; assigned CAS labels from group consensus; object_uuid=fo-c39b4e2ce3d791c9: {'114959-46-5': 'exactMatch'} |
6f809b87… |
altLabel |
— |
[{"@value":"Benzoic acid, 2-hydroxy-, mono-C<sub>14-18</sub>-alkyl derivs., calcium salts (2:1)","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:114959-46-5","https://commonchemistry.cas.org/detail?cas_rn=114959-46-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzoicacid,2-hydroxy-,mono-c14-18-alkylderivs.,calciumsalts(2:1)||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=114959-46-5; added Common Chemistry CAS names as altLabel: Benzoic acid, 2-hydroxy-, mono-C<sub>14-18</sub>-alkyl derivs., calcium salts (2:1); object_uuid=fo-c39b4e2ce3d791c9 |
6f809b87… |
cas_match_labels |
— |
{"114959-46-5":"exactMatch"} |
group_key=benzoicacid,2-hydroxy-,mono-c14-18-alkylderivs.,calciumsalts(2:1)||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); group_sources=[]; cas_sources={'114959-46-5': []}; assigned CAS labels from group consensus; object_uuid=fo-c39b4e2ce3d791c9: {'114959-46-5': 'exactMatch'} |
a77e409a… |
altLabel |
— |
[{"@value":"Benzoic acid, 2-hydroxy-, mono-C<sub>14-18</sub>-alkyl derivs., calcium salts (2:1)","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:114959-46-5","https://commonchemistry.cas.org/detail?cas_rn=114959-46-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzoicacid,2-hydroxy-,mono-c14-18-alkylderivs.,calciumsalts(2:1)||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=114959-46-5; added Common Chemistry CAS names as altLabel: Benzoic acid, 2-hydroxy-, mono-C<sub>14-18</sub>-alkyl derivs., calcium salts (2:1); object_uuid=fo-c39b4e2ce3d791c9 |
a77e409a… |
cas_match_labels |
— |
{"114959-46-5":"exactMatch"} |
group_key=benzoicacid,2-hydroxy-,mono-c14-18-alkylderivs.,calciumsalts(2:1)||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); group_sources=[]; cas_sources={'114959-46-5': []}; assigned CAS labels from group consensus; object_uuid=fo-c39b4e2ce3d791c9: {'114959-46-5': 'exactMatch'} |
ca34e045… |
altLabel |
— |
[{"@value":"Benzoic acid, 2-hydroxy-, mono-C<sub>14-18</sub>-alkyl derivs., calcium salts (2:1)","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:114959-46-5","https://commonchemistry.cas.org/detail?cas_rn=114959-46-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzoicacid,2-hydroxy-,mono-c14-18-alkylderivs.,calciumsalts(2:1)||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=114959-46-5; added Common Chemistry CAS names as altLabel: Benzoic acid, 2-hydroxy-, mono-C<sub>14-18</sub>-alkyl derivs., calcium salts (2:1); object_uuid=fo-c39b4e2ce3d791c9 |
ca34e045… |
cas_match_labels |
— |
{"114959-46-5":"exactMatch"} |
group_key=benzoicacid,2-hydroxy-,mono-c14-18-alkylderivs.,calciumsalts(2:1)||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); group_sources=[]; cas_sources={'114959-46-5': []}; assigned CAS labels from group consensus; object_uuid=fo-c39b4e2ce3d791c9: {'114959-46-5': 'exactMatch'} |
cd41f435… |
altLabel |
— |
[{"@value":"Benzoic acid, 2-hydroxy-, mono-C<sub>14-18</sub>-alkyl derivs., calcium salts (2:1)","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:114959-46-5","https://commonchemistry.cas.org/detail?cas_rn=114959-46-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzoicacid,2-hydroxy-,mono-c14-18-alkylderivs.,calciumsalts(2:1)||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=114959-46-5; added Common Chemistry CAS names as altLabel: Benzoic acid, 2-hydroxy-, mono-C<sub>14-18</sub>-alkyl derivs., calcium salts (2:1); object_uuid=fo-c39b4e2ce3d791c9 |
cd41f435… |
cas_match_labels |
— |
{"114959-46-5":"exactMatch"} |
group_key=benzoicacid,2-hydroxy-,mono-c14-18-alkylderivs.,calciumsalts(2:1)||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); group_sources=[]; cas_sources={'114959-46-5': []}; assigned CAS labels from group consensus; object_uuid=fo-c39b4e2ce3d791c9: {'114959-46-5': 'exactMatch'} |
dd3e3fca… |
altLabel |
— |
[{"@value":"Benzoic acid, 2-hydroxy-, mono-C<sub>14-18</sub>-alkyl derivs., calcium salts (2:1)","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:114959-46-5","https://commonchemistry.cas.org/detail?cas_rn=114959-46-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzoicacid,2-hydroxy-,mono-c14-18-alkylderivs.,calciumsalts(2:1)||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=114959-46-5; added Common Chemistry CAS names as altLabel: Benzoic acid, 2-hydroxy-, mono-C<sub>14-18</sub>-alkyl derivs., calcium salts (2:1); object_uuid=fo-c39b4e2ce3d791c9 |
dd3e3fca… |
cas_match_labels |
— |
{"114959-46-5":"exactMatch"} |
group_key=benzoicacid,2-hydroxy-,mono-c14-18-alkylderivs.,calciumsalts(2:1)||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); group_sources=[]; cas_sources={'114959-46-5': []}; assigned CAS labels from group consensus; object_uuid=fo-c39b4e2ce3d791c9: {'114959-46-5': 'exactMatch'} |
ff4761e9… |
altLabel |
— |
[{"@value":"Benzoic acid, 2-hydroxy-, mono-C<sub>14-18</sub>-alkyl derivs., calcium salts (2:1)","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:114959-46-5","https://commonchemistry.cas.org/detail?cas_rn=114959-46-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzoicacid,2-hydroxy-,mono-c14-18-alkylderivs.,calciumsalts(2:1)||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=114959-46-5; added Common Chemistry CAS names as altLabel: Benzoic acid, 2-hydroxy-, mono-C<sub>14-18</sub>-alkyl derivs., calcium salts (2:1); object_uuid=fo-c39b4e2ce3d791c9 |
ff4761e9… |
cas_match_labels |
— |
{"114959-46-5":"exactMatch"} |
group_key=benzoicacid,2-hydroxy-,mono-c14-18-alkylderivs.,calciumsalts(2:1)||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); group_sources=[]; cas_sources={'114959-46-5': []}; assigned CAS labels from group consensus; object_uuid=fo-c39b4e2ce3d791c9: {'114959-46-5': 'exactMatch'} |
Flow Object JSON
{
"flow_object_id": "fo-c39b4e2ce3d791c9",
"prefLabel": [
{
"@value": "Benzoic Acid, 2-hydroxy-, Mono-c14-18-alkyl Derivs., Calcium Salts (2:1)",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "prefLabel"
}
}
],
"altLabel": [
{
"@value": "Benzoic acid, 2-hydroxy-, mono-C<sub>14-18</sub>-alkyl derivs., calcium salts (2:1)",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "altLabel"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C22H36CaO3",
"C23H38O3"
],
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:3086561",
"CID:20849321"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCCCCCCC1=C(C(=CC=C1)C(=O)O)O"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"RPEMQNHWDRJDHW-UHFFFAOYSA-N",
"XLBQLQDIUSXFDG-UHFFFAOYSA-M"
],
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:3086561",
"CID:20849321"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCCCCCCC1=C(C(=CC=C1)C(=O)O)O"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"@value": [
"CCCCCCCCCCCCCCCCC1=C(C(=CC=C1)C(=O)O)O",
"CCCCCCCCCCCCCCCCc1cccc(C(=O)O)c1O",
"[H-].CCCCCCCCCCCCCCCC1=C(C(=CC=C1)C(=O)[O-])O.[Ca+2]"
],
"rdfs:label": "SMILES",
"provenance": [
{
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