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Tricyclo[2.2.2.2~1,4~]decane-2,5-diyldimethanol
| Flow Object ID | fo-82463fdcdade6272 | ||||||
|---|---|---|---|---|---|---|---|
| Type | Consensus | ||||||
| prefLabel |
|
||||||
| Alt Labels |
|
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| CAS Numbers | 26896-48-0 | ||||||
| EC Numbers | 248-096-5 | ||||||
| Changes Applied | 26 |
Properties
| Predicate | Value |
|---|---|
| InChIKey |
FGUUNXDRMVKHCF-UHFFFAOYSA-N, KGEKLUUHTZCSIP-UHFFFAOYSA-N, OTLDLKLSNZMTTA-UHFFFAOYSA-N, ZFZDWMXUMXACHS-IACGZSPGSA-N, ZFZDWMXUMXACHS-UHFFFAOYSA-N
|
| InChI |
InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3, InChI=1S/C12H20O2/c13-5-7-1-10-8-3-9(6-14)11(4-8)12(10)2-7/h7-14H,1-6H2, InChI=1S/C12H20O2/c13-5-7-1-10-8-3-9(6-14)11(4-8)12(10)2-7/h7-14H,1-6H2/t7?,8-,9?,10?,11-,12?/m0/s1, InChI=1S/C12H20O2/c13-5-7-1-2-10-11-4-8(12(7)10)3-9(11)6-14/h7-14H,1-6H2, InChI=1S/C12H20O2/c13-7-11-5-3-9(6-11)10-2-1-4-12(10,11)8-14/h9-10,13-14H,1-8H2
|
| IUPAC name |
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate, (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) ethanoate, (1,7,7-trimethylnorbornan-2-yl) acetate, (2-methylol-1-tricyclo[5.2.1.02,6]decanyl)methanol, (8-methylol-3-tricyclo[5.2.1.02,6]decanyl)methanol, (8-methylol-4-tricyclo[5.2.1.02,6]decanyl)methanol, [(1R,7R)-8-(hydroxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methanol, [(1R,7R)-8-methylol-4-tricyclo[5.2.1.02,6]decanyl]methanol, [2-(hydroxymethyl)-1-tricyclo[5.2.1.02,6]decanyl]methanol, [8-(hydroxymethyl)-3-tricyclo[5.2.1.02,6]decanyl]methanol, [8-(hydroxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methanol, acetic acid (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) ester, acetic acid 2-bornyl ester
|
| Molecular formula |
C12H20O2
|
| SMILES |
C1C(CC2C1C3CC(C2C3)CO)CO, C1CC2C3CC(C2C1CO)CC3CO, C1CC2C3CCC(C3)(C2(C1)CO)CO, C1[C@@H]2CC([C@H]1C3C2CC(C3)CO)CO, CC(=O)OC1CC2CCC1(C2(C)C)C
|
References
- http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J250.659I
- http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.659.028I
- http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J47.111I
- https://chem.echa.europa.eu/100.043.156
- https://chem.echa.europa.eu/100.043.709
- https://chem.echa.europa.eu/100.044.401
- https://chem.echa.europa.eu/100.063.589
- https://commonchemistry.cas.org/detail?cas_rn=26160-83-8
- https://commonchemistry.cas.org/detail?cas_rn=26896-48-0
- https://commonchemistry.cas.org/detail?cas_rn=68398-16-3
- https://comptox.epa.gov/dashboard/DTXSID60865415
- https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=163480
- https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=407158
- https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=759844
- https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=76048
- https://en.wikipedia.org/wiki/Bornyl_acetate
- https://gsrs.ncats.nih.gov/ginas/app/beta/substances/61GSS6WMRM
- https://gsrs.ncats.nih.gov/ginas/app/beta/substances/WQS3ZG4ZGF
- https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C142964
- https://pubchem.ncbi.nlm.nih.gov/compound/10921470
- https://pubchem.ncbi.nlm.nih.gov/compound/160138
- https://pubchem.ncbi.nlm.nih.gov/compound/22347887
- https://pubchem.ncbi.nlm.nih.gov/compound/6448
- https://pubchem.ncbi.nlm.nih.gov/compound/98091
- https://www.drugbank.ca/drugs/DB14665
- https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:232534
- https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1439452
- https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3184469
- https://www.femaflavor.org/flavor-library/bornyl-acetate
- https://www.wikidata.org/wiki/Q27263343
- https://www.wikidata.org/wiki/Q27292780
- https://www.wikidata.org/wiki/Q780165
Linked Elementary Flows
| UUID | Source | Unit | Context | LCIA Factors | Consensus Changes |
|---|---|---|---|---|---|
d348edd3… |
EF 3.1 | kg | Environmental → Air → Aircraft cruise height | 4 | 2 |
d45740cb… |
EF 3.1 | kg | Environmental → Air → Ground level → Rural (<1000 people/square mile) | 0 | 2 |
0f760b9b… |
EF 3.1 | kg | Environmental → Air → Ground level → Urban (>1000 people/square mile) | 4 | 2 |
d20284fd… |
EF 3.1 | kg | Environmental → Air → High stack, >150 meters | 4 | 2 |
08492014… |
EF 3.1 | kg | Environmental → Air → Unknown | 4 | 2 |
09486857… |
EF 3.1 | kg | Environmental → Air → Unknown | 4 | 2 |
640f39c1… |
EF 3.1 | kg | Environmental → Ground → Agricultural | 4 | 2 |
4c605aa5… |
EF 3.1 | kg | Environmental → Ground → Unknown | 4 | 2 |
75d41ffd… |
EF 3.1 | kg | Environmental → Water → Ocean | 4 | 2 |
6f686f05… |
EF 3.1 | kg | Environmental → Water → Surface water | 4 | 2 |
3f8923d8… |
EF 3.1 | kg | Environmental → Water → Unknown | 4 | 2 |
▶
Changes Applied
| Elementary Flow | Field | Old Value | New Value | Comment |
|---|---|---|---|---|
08492014… |
altLabel |
— |
[{"@value":"Tricyclodecanedimethanol","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:26896-48-0","https://commonchemistry.cas.org/detail?cas_rn=26896-48-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=tricyclo[2.2.2.2~1,4~]decane-2,5-diyldimethanol||dimension=Environmental > media=Air > indoor=Unknown; cas=26896-48-0; added Common Chemistry CAS names as altLabel: Tricyclodecanedimethanol; object_uuid=fo-82463fdcdade6272 |
08492014… |
cas_match_labels |
— |
{"26896-48-0":"exactMatch"} |
group_key=tricyclo[2.2.2.2~1,4~]decane-2,5-diyldimethanol||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory']; cas_sources={'26896-48-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-82463fdcdade6272: {'26896-48-0': 'exactMatch'} |
09486857… |
altLabel |
— |
[{"@value":"Tricyclodecanedimethanol","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:26896-48-0","https://commonchemistry.cas.org/detail?cas_rn=26896-48-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=tricyclo[2.2.2.2~1,4~]decane-2,5-diyldimethanol||dimension=Environmental > media=Air > indoor=Unknown; cas=26896-48-0; added Common Chemistry CAS names as altLabel: Tricyclodecanedimethanol; object_uuid=fo-82463fdcdade6272 |
09486857… |
cas_match_labels |
— |
{"26896-48-0":"exactMatch"} |
group_key=tricyclo[2.2.2.2~1,4~]decane-2,5-diyldimethanol||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory']; cas_sources={'26896-48-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-82463fdcdade6272: {'26896-48-0': 'exactMatch'} |
0f760b9b… |
altLabel |
— |
[{"@value":"Tricyclodecanedimethanol","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:26896-48-0","https://commonchemistry.cas.org/detail?cas_rn=26896-48-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=tricyclo[2.2.2.2~1,4~]decane-2,5-diyldimethanol||dimension=Environmental > media=Air > indoor=Unknown; cas=26896-48-0; added Common Chemistry CAS names as altLabel: Tricyclodecanedimethanol; object_uuid=fo-82463fdcdade6272 |
0f760b9b… |
cas_match_labels |
— |
{"26896-48-0":"exactMatch"} |
group_key=tricyclo[2.2.2.2~1,4~]decane-2,5-diyldimethanol||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory']; cas_sources={'26896-48-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-82463fdcdade6272: {'26896-48-0': 'exactMatch'} |
3f8923d8… |
altLabel |
— |
[{"@value":"Tricyclodecanedimethanol","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:26896-48-0","https://commonchemistry.cas.org/detail?cas_rn=26896-48-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=tricyclo[2.2.2.2~1,4~]decane-2,5-diyldimethanol||dimension=Environmental > media=Air > indoor=Unknown; cas=26896-48-0; added Common Chemistry CAS names as altLabel: Tricyclodecanedimethanol; object_uuid=fo-82463fdcdade6272 |
3f8923d8… |
cas_match_labels |
— |
{"26896-48-0":"exactMatch"} |
group_key=tricyclo[2.2.2.2~1,4~]decane-2,5-diyldimethanol||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory']; cas_sources={'26896-48-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-82463fdcdade6272: {'26896-48-0': 'exactMatch'} |
4c605aa5… |
altLabel |
— |
[{"@value":"Tricyclodecanedimethanol","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:26896-48-0","https://commonchemistry.cas.org/detail?cas_rn=26896-48-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=tricyclo[2.2.2.2~1,4~]decane-2,5-diyldimethanol||dimension=Environmental > media=Air > indoor=Unknown; cas=26896-48-0; added Common Chemistry CAS names as altLabel: Tricyclodecanedimethanol; object_uuid=fo-82463fdcdade6272 |
4c605aa5… |
cas_match_labels |
— |
{"26896-48-0":"exactMatch"} |
group_key=tricyclo[2.2.2.2~1,4~]decane-2,5-diyldimethanol||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory']; cas_sources={'26896-48-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-82463fdcdade6272: {'26896-48-0': 'exactMatch'} |
640f39c1… |
altLabel |
— |
[{"@value":"Tricyclodecanedimethanol","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:26896-48-0","https://commonchemistry.cas.org/detail?cas_rn=26896-48-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=tricyclo[2.2.2.2~1,4~]decane-2,5-diyldimethanol||dimension=Environmental > media=Air > indoor=Unknown; cas=26896-48-0; added Common Chemistry CAS names as altLabel: Tricyclodecanedimethanol; object_uuid=fo-82463fdcdade6272 |
640f39c1… |
cas_match_labels |
— |
{"26896-48-0":"exactMatch"} |
group_key=tricyclo[2.2.2.2~1,4~]decane-2,5-diyldimethanol||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory']; cas_sources={'26896-48-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-82463fdcdade6272: {'26896-48-0': 'exactMatch'} |
6f686f05… |
altLabel |
— |
[{"@value":"Tricyclodecanedimethanol","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:26896-48-0","https://commonchemistry.cas.org/detail?cas_rn=26896-48-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=tricyclo[2.2.2.2~1,4~]decane-2,5-diyldimethanol||dimension=Environmental > media=Air > indoor=Unknown; cas=26896-48-0; added Common Chemistry CAS names as altLabel: Tricyclodecanedimethanol; object_uuid=fo-82463fdcdade6272 |
6f686f05… |
cas_match_labels |
— |
{"26896-48-0":"exactMatch"} |
group_key=tricyclo[2.2.2.2~1,4~]decane-2,5-diyldimethanol||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory']; cas_sources={'26896-48-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-82463fdcdade6272: {'26896-48-0': 'exactMatch'} |
75d41ffd… |
altLabel |
— |
[{"@value":"Tricyclodecanedimethanol","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:26896-48-0","https://commonchemistry.cas.org/detail?cas_rn=26896-48-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=tricyclo[2.2.2.2~1,4~]decane-2,5-diyldimethanol||dimension=Environmental > media=Air > indoor=Unknown; cas=26896-48-0; added Common Chemistry CAS names as altLabel: Tricyclodecanedimethanol; object_uuid=fo-82463fdcdade6272 |
75d41ffd… |
cas_match_labels |
— |
{"26896-48-0":"exactMatch"} |
group_key=tricyclo[2.2.2.2~1,4~]decane-2,5-diyldimethanol||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory']; cas_sources={'26896-48-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-82463fdcdade6272: {'26896-48-0': 'exactMatch'} |
95e80aae… |
altLabel |
— |
[{"@value":"Tricyclodecanedimethanol","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:26896-48-0","https://commonchemistry.cas.org/detail?cas_rn=26896-48-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=tricyclo[2.2.2.2~1,4~]decane-2,5-diyldimethanol||dimension=Environmental > media=Air > indoor=Unknown; cas=26896-48-0; added Common Chemistry CAS names as altLabel: Tricyclodecanedimethanol; object_uuid=fo-82463fdcdade6272 |
95e80aae… |
cas_match_labels |
— |
{"26896-48-0":"exactMatch"} |
group_key=tricyclo[2.2.2.2~1,4~]decane-2,5-diyldimethanol||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory']; cas_sources={'26896-48-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-82463fdcdade6272: {'26896-48-0': 'exactMatch'} |
973149c2… |
altLabel |
— |
[{"@value":"Tricyclodecanedimethanol","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:26896-48-0","https://commonchemistry.cas.org/detail?cas_rn=26896-48-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=tricyclo[2.2.2.2~1,4~]decane-2,5-diyldimethanol||dimension=Environmental > media=Air > indoor=Unknown; cas=26896-48-0; added Common Chemistry CAS names as altLabel: Tricyclodecanedimethanol; object_uuid=fo-82463fdcdade6272 |
973149c2… |
cas_match_labels |
— |
{"26896-48-0":"exactMatch"} |
group_key=tricyclo[2.2.2.2~1,4~]decane-2,5-diyldimethanol||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory']; cas_sources={'26896-48-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-82463fdcdade6272: {'26896-48-0': 'exactMatch'} |
d20284fd… |
altLabel |
— |
[{"@value":"Tricyclodecanedimethanol","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:26896-48-0","https://commonchemistry.cas.org/detail?cas_rn=26896-48-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=tricyclo[2.2.2.2~1,4~]decane-2,5-diyldimethanol||dimension=Environmental > media=Air > indoor=Unknown; cas=26896-48-0; added Common Chemistry CAS names as altLabel: Tricyclodecanedimethanol; object_uuid=fo-82463fdcdade6272 |
d20284fd… |
cas_match_labels |
— |
{"26896-48-0":"exactMatch"} |
group_key=tricyclo[2.2.2.2~1,4~]decane-2,5-diyldimethanol||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory']; cas_sources={'26896-48-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-82463fdcdade6272: {'26896-48-0': 'exactMatch'} |
d348edd3… |
altLabel |
— |
[{"@value":"Tricyclodecanedimethanol","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:26896-48-0","https://commonchemistry.cas.org/detail?cas_rn=26896-48-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=tricyclo[2.2.2.2~1,4~]decane-2,5-diyldimethanol||dimension=Environmental > media=Air > indoor=Unknown; cas=26896-48-0; added Common Chemistry CAS names as altLabel: Tricyclodecanedimethanol; object_uuid=fo-82463fdcdade6272 |
d348edd3… |
cas_match_labels |
— |
{"26896-48-0":"exactMatch"} |
group_key=tricyclo[2.2.2.2~1,4~]decane-2,5-diyldimethanol||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory']; cas_sources={'26896-48-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-82463fdcdade6272: {'26896-48-0': 'exactMatch'} |
d45740cb… |
altLabel |
— |
[{"@value":"Tricyclodecanedimethanol","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:26896-48-0","https://commonchemistry.cas.org/detail?cas_rn=26896-48-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=tricyclo[2.2.2.2~1,4~]decane-2,5-diyldimethanol||dimension=Environmental > media=Air > indoor=Unknown; cas=26896-48-0; added Common Chemistry CAS names as altLabel: Tricyclodecanedimethanol; object_uuid=fo-82463fdcdade6272 |
d45740cb… |
cas_match_labels |
— |
{"26896-48-0":"exactMatch"} |
group_key=tricyclo[2.2.2.2~1,4~]decane-2,5-diyldimethanol||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory']; cas_sources={'26896-48-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-82463fdcdade6272: {'26896-48-0': 'exactMatch'} |
Flow Object JSON
{
"flow_object_id": "fo-82463fdcdade6272",
"prefLabel": [
{
"@value": "Tricyclo[2.2.2.2~1,4~]decane-2,5-diyldimethanol",
"@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": "Tricyclodecanedimethanol",
"@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": [
"C12H20O2"
],
"rdfs:label": "Molecular formula",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:6448",
"CID:98091",
"CID:160138",
"CID:10921470",
"CID:22347887"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
}
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"FGUUNXDRMVKHCF-UHFFFAOYSA-N",
"KGEKLUUHTZCSIP-UHFFFAOYSA-N",
"OTLDLKLSNZMTTA-UHFFFAOYSA-N",
"ZFZDWMXUMXACHS-IACGZSPGSA-N",
"ZFZDWMXUMXACHS-UHFFFAOYSA-N"
],
"rdfs:label": "InChIKey",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:6448",
"CID:98091",
"CID:160138",
"CID:10921470",
"CID:22347887"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
}
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"@value": [
"C1C(CC2C1C3CC(C2C3)CO)CO",
"C1CC2C3CC(C2C1CO)CC3CO",
"C1CC2C3CCC(C3)(C2(C1)CO)CO",
"C1[C@@H]2CC([C@H]1C3C2CC(C3)CO)CO",
"CC(=O)OC1CC2CCC1(C2(C)C)C"
],
"rdfs:label": "SMILES",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
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