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9β,11β-epoxy-17,21-dihydroxypregna-1,4-diene-3,20-dione 21-acetate

UUID b102d876-b32f-46bc-b719-f9ca132cff2a
Flow Object IDfo-d4830025dacc099d
Source EF 3.1
Context Environmental → Air → Unknown
CAS Numbers 38680-83-0
EC Numbers 254-079-3
prefLabel
Language Value Provenance
en 9β,11β-epoxy-17,21-dihydroxypregna-1,4-diene-3,20-dione 21-acetate
altLabel ⓘ
Language Value Provenance
en (9β,11β)-21-(Acetyloxy)-9,11-epoxy-17-hydroxypregna-1,4-diene-3,20-dione
en 9β-Pregna-1,4-diene-3,20-dione, 9,11β-epoxy-17,21-dihydroxy-, 21-acetate
en Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9,11-epoxy-17-hydroxy-, (9β,11β)-
References
Shared Properties
Predicate Value
InChIKey DBNHODAAFAHQNY-BOBJEENNSA-N, DBNHODAAFAHQNY-GEERKEFZSA-N, DBNHODAAFAHQNY-UHFFFAOYSA-N, DBNHODAAFAHQNY-WWUWEVONSA-N
InChI InChI=1S/C23H28O6/c1-13(24)28-12-18(26)22(27)9-7-16-17-5-4-14-10-15(25)6-8-20(14,2)23(17)19(29-23)11-21(16,22)3/h6,8,10,16-17,19,27H,4-5,7,9,11-12H2,1-3H3, InChI=1S/C23H28O6/c1-13(24)28-12-18(26)22(27)9-7-16-17-5-4-14-10-15(25)6-8-20(14,2)23(17)19(29-23)11-21(16,22)3/h6,8,10,16-17,19,27H,4-5,7,9,11-12H2,1-3H3/t16-,17-,19-,20-,21-,22-,23+/m0/s1, InChI=1S/C23H28O6/c1-13(24)28-12-18(26)22(27)9-7-16-17-5-4-14-10-15(25)6-8-20(14,2)23(17)19(29-23)11-21(16,22)3/h6,8,10,16-17,19,27H,4-5,7,9,11-12H2,1-3H3/t16-,17-,19-,20?,21?,22-,23+/m0/s1, InChI=1S/C23H28O6/c1-13(24)28-12-18(26)22(27)9-7-16-17-5-4-14-10-15(25)6-8-20(14,2)23(17)19(29-23)11-21(16,22)3/h6,8,10,16-17,19,27H,4-5,7,9,11-12H2,1-3H3/t16-,17-,19?,20-,21-,22-,23+/m0/s1
IUPAC name [2-(14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl)-2-oxo-ethyl] acetate, [2-(14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl)-2-oxoethyl] acetate, [2-(2,15-dimethyl-14-oxidanyl-5-oxidanylidene-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl)-2-oxidanylidene-ethyl] ethanoate, [2-[(1S,10S,11S,14R,17S)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxo-ethyl] acetate, [2-[(1S,10S,11S,14R,17S)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate, [2-[(1S,10S,11S,14R,17S)-2,15-dimethyl-14-oxidanyl-5-oxidanylidene-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxidanylidene-ethyl] ethanoate, [2-[(1S,2S,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxo-ethyl] acetate, [2-[(1S,2S,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate, [2-[(1S,2S,10S,11S,14R,15S)-2,15-dimethyl-14-oxidanyl-5-oxidanylidene-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxidanylidene-ethyl] ethanoate, [2-[(1S,2S,10S,11S,14R,15S,17S)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxo-ethyl] acetate, [2-[(1S,2S,10S,11S,14R,15S,17S)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate, [2-[(1S,2S,10S,11S,14R,15S,17S)-2,15-dimethyl-14-oxidanyl-5-oxidanylidene-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxidanylidene-ethyl] ethanoate, acetic acid [2-(14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl)-2-oxoethyl] ester, acetic acid [2-(14-hydroxy-5-keto-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl)-2-keto-ethyl] ester, acetic acid [2-[(1S,10S,11S,14R,17S)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] ester, acetic acid [2-[(1S,10S,11S,14R,17S)-14-hydroxy-5-keto-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-keto-ethyl] ester, acetic acid [2-[(1S,2S,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] ester, acetic acid [2-[(1S,2S,10S,11S,14R,15S)-14-hydroxy-5-keto-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-keto-ethyl] ester, acetic acid [2-[(1S,2S,10S,11S,14R,15S,17S)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] ester, acetic acid [2-[(1S,2S,10S,11S,14R,15S,17S)-14-hydroxy-5-keto-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-keto-ethyl] ester
Molecular formula C23H28O6
SMILES CC(=O)OCC(=O)C1(CCC2C1(CC3C4(C2CCC5=CC(=O)C=CC54C)O3)C)O, CC(=O)OCC(=O)[C@]1(CC[C@@H]2C1(C[C@H]3[C@@]4([C@H]2CCC5=CC(=O)C=CC54C)O3)C)O, CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC3[C@@]4([C@H]2CCC5=CC(=O)C=C[C@@]54C)O3)C)O, CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@H]3[C@@]4([C@H]2CCC5=CC(=O)C=C[C@@]54C)O3)C)O

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 b102d876-b32f-46bc-b719-f9ca132cff2a 9β,11β-epoxy-17,21-dihydroxypregna-1,4-diene-3,20-dione 21-acetate

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 9β,11β-epoxy-17,21-dihydroxypregna-1,4-diene-3,20-dione 21-acetate Emissions/Emissions to air/Emissions to air, unspecified kg exactMatch —

Consolidated Field Provenance

0 total PROV activity record(s) for this flow.

Field Change Count Latest Time Transformers Latest Comment
altLabel 1 — consensus_match group_key=9β,11β-epoxy-17,21-dihydroxypregna-1,4-diene-3,20-dione21-acetate||dimension=Environmental > media=Air > indoor=Unknown; cas=38680-83-0; added Common Chemistry CAS names as altLabel: (9β,11β)-21-(Acetyloxy)-9,11-epoxy-17-hydroxypregna-1,4-diene-3,20-dione, 9β-Pregna-1,4-diene-3,20-dione, 9,11β-epoxy-17,21-dihydroxy-, 21-acetate, Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9,11-epoxy-17-hydroxy-, (9β,11β)-; object_uuid=fo-d4830025dacc099d
cas_match_labels 1 — consensus_match group_key=9β,11β-epoxy-17,21-dihydroxypregna-1,4-diene-3,20-dione21-acetate||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory']; cas_sources={'38680-83-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-d4830025dacc099d: {'38680-83-0': 'exactMatch'}

Context Attributes

AttributeValue
dimensionEnvironmental
mediaAir
strataUnknown

Consensus Changes

Field Old Value New Value Comment
altLabel None [{'@value': '(9β,11β)-21-(Acetyloxy)-9,11-epoxy-17-hydroxypregna-1,4-diene-3,20-dione', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:38680-83-0', 'https://commonchemistry.cas.org/detail?cas_rn=38680-83-0'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '9β-Pregna-1,4-diene-3,20-dione, 9,11β-epoxy-17,21-dihydroxy-, 21-acetate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:38680-83-0', 'https://commonchemistry.cas.org/detail?cas_rn=38680-83-0'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9,11-epoxy-17-hydroxy-, (9β,11β)-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:38680-83-0', 'https://commonchemistry.cas.org/detail?cas_rn=38680-83-0'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=9β,11β-epoxy-17,21-dihydroxypregna-1,4-diene-3,20-dione21-acetate||dimension=Environmental > media=Air > indoor=Unknown; cas=38680-83-0; added Common Chemistry CAS names as altLabel: (9β,11β)-21-(Acetyloxy)-9,11-epoxy-17-hydroxypregna-1,4-diene-3,20-dione, 9β-Pregna-1,4-diene-3,20-dione, 9,11β-epoxy-17,21-dihydroxy-, 21-acetate, Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9,11-epoxy-17-hydroxy-, (9β,11β)-; object_uuid=fo-d4830025dacc099d
cas_match_labels None {'38680-83-0': 'exactMatch'} group_key=9β,11β-epoxy-17,21-dihydroxypregna-1,4-diene-3,20-dione21-acetate||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory']; cas_sources={'38680-83-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-d4830025dacc099d: {'38680-83-0': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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  "name": null,
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  "context": {
    "dimension": "Environmental",
    "media": "Air",
    "strata": "Unknown"
  },
  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [
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      "method_uuid": "05316e7a-b254-4bea-9cf0-6bf33eb5c630",
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      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
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      "characterization_factor": 1880.5
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    {
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      "name": "Ecotoxicity, freshwater_organics",
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      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 1880.5
    }
  ],
  "source": "EF 3.1",
  "identifier": "b102d876-b32f-46bc-b719-f9ca132cff2a",
  "input_datasets": [
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      "list_version": "3.1",
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      "source_flow_name": "9β,11β-epoxy-17,21-dihydroxypregna-1,4-diene-3,20-dione 21-acetate",
      "source_metadata": {
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  "context_iri": "https://vocab.brightway.one/flow-contexts/envi-air-unkn",
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  "properties": {
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        "DBNHODAAFAHQNY-WWUWEVONSA-N"
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        "CC(=O)OCC(=O)[C@]1(CC[C@@H]2C1(C[C@H]3[C@@]4([C@H]2CCC5=CC(=O)C=CC54C)O3)C)O",
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        "InChI=1S/C23H28O6/c1-13(24)28-12-18(26)22(27)9-7-16-17-5-4-14-10-15(25)6-8-20(14,2)23(17)19(29-23)11-21(16,22)3/h6,8,10,16-17,19,27H,4-5,7,9,11-12H2,1-3H3",
        "InChI=1S/C23H28O6/c1-13(24)28-12-18(26)22(27)9-7-16-17-5-4-14-10-15(25)6-8-20(14,2)23(17)19(29-23)11-21(16,22)3/h6,8,10,16-17,19,27H,4-5,7,9,11-12H2,1-3H3/t16-,17-,19-,20-,21-,22-,23+/m0/s1",
        "InChI=1S/C23H28O6/c1-13(24)28-12-18(26)22(27)9-7-16-17-5-4-14-10-15(25)6-8-20(14,2)23(17)19(29-23)11-21(16,22)3/h6,8,10,16-17,19,27H,4-5,7,9,11-12H2,1-3H3/t16-,17-,19-,20?,21?,22-,23+/m0/s1",
        "InChI=1S/C23H28O6/c1-13(24)28-12-18(26)22(27)9-7-16-17-5-4-14-10-15(25)6-8-20(14,2)23(17)19(29-23)11-21(16,22)3/h6,8,10,16-17,19,27H,4-5,7,9,11-12H2,1-3H3/t16-,17-,19?,20-,21-,22-,23+/m0/s1"
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    "https://w3id.org/chemrof/IUPAC_name": {
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      "@value": [
        "[2-(14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl)-2-oxo-ethyl] acetate",
        "[2-(14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl)-2-oxoethyl] acetate",
        "[2-(2,15-dimethyl-14-oxidanyl-5-oxidanylidene-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl)-2-oxidanylidene-ethyl] ethanoate",
        "[2-[(1S,10S,11S,14R,17S)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxo-ethyl] acetate",
        "[2-[(1S,10S,11S,14R,17S)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate",
        "[2-[(1S,10S,11S,14R,17S)-2,15-dimethyl-14-oxidanyl-5-oxidanylidene-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxidanylidene-ethyl] ethanoate",
        "[2-[(1S,2S,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxo-ethyl] acetate",
        "[2-[(1S,2S,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate",
        "[2-[(1S,2S,10S,11S,14R,15S)-2,15-dimethyl-14-oxidanyl-5-oxidanylidene-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxidanylidene-ethyl] ethanoate",
        "[2-[(1S,2S,10S,11S,14R,15S,17S)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxo-ethyl] acetate",
        "[2-[(1S,2S,10S,11S,14R,15S,17S)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate",
        "[2-[(1S,2S,10S,11S,14R,15S,17S)-2,15-dimethyl-14-oxidanyl-5-oxidanylidene-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxidanylidene-ethyl] ethanoate",
        "acetic acid [2-(14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl)-2-oxoethyl] ester",
        "acetic acid [2-(14-hydroxy-5-keto-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl)-2-keto-ethyl] ester",
        "acetic acid [2-[(1S,10S,11S,14R,17S)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] ester",
        "acetic acid [2-[(1S,10S,11S,14R,17S)-14-hydroxy-5-keto-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-keto-ethyl] ester",
        "acetic acid [2-[(1S,2S,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] ester",
        "acetic acid [2-[(1S,2S,10S,11S,14R,15S)-14-hydroxy-5-keto-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-keto-ethyl] ester",
        "acetic acid [2-[(1S,2S,10S,11S,14R,15S,17S)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] ester",
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