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16α,17,21-trihydroxypregna-1,4,9(11)-triene-3,20-dione 21-acetate

UUID 7b5dfbb3-28a7-41db-8975-71a241d33df2
Flow Object IDfo-3ab9e1917e631326
Source EF 3.1
Context Environmental → Air → Ground level → Urban (>1000 people/square mile)
CAS Numbers 77017-20-0
EC Numbers 278-593-2
prefLabel
Language Value Provenance
en 16α,17,21-trihydroxypregna-1,4,9(11)-triene-3,20-dione 21-acetate
altLabel ⓘ
Language Value Provenance
en (16a)-21-Acetyloxy-16,17-dihydroxy-pregna-1,4,9(11)-triene-3,20-dione
en (16α)-21-(Acetyloxy)-16,17-dihydroxypregna-1,4,9(11)-triene-3,20-dione
en Pregna-1,4,9(11)-triene-3,20-dione, 16α,17,21-trihydroxy-, 21-acetate
en Pregna-1,4,9(11)-triene-3,20-dione, 21-(acetyloxy)-16,17-dihydroxy-, (16α)-
References
Shared Properties
Predicate Value
InChIKey LUROGHOZLOFASD-UHFFFAOYSA-N, LUROGHOZLOFASD-ZPDKUKPCSA-N
InChI InChI=1S/C23H28O6/c1-13(24)29-12-20(27)23(28)19(26)11-18-16-5-4-14-10-15(25)6-8-21(14,2)17(16)7-9-22(18,23)3/h6-8,10,16,18-19,26,28H,4-5,9,11-12H2,1-3H3, InChI=1S/C23H28O6/c1-13(24)29-12-20(27)23(28)19(26)11-18-16-5-4-14-10-15(25)6-8-21(14,2)17(16)7-9-22(18,23)3/h6-8,10,16,18-19,26,28H,4-5,9,11-12H2,1-3H3/t16-,18+,19-,21+,22+,23+/m1/s1
IUPAC name [2-(16,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl] acetate, [2-(16,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate, [2-[(8S,10S,13S,14S,16R,17S)-10,13-dimethyl-16,17-bis(oxidanyl)-3-oxidanylidene-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] ethanoate, [2-[(8S,10S,13S,14S,16R,17S)-16,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate, [2-[(8S,10S,13S,14S,16R,17S)-16,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate, [2-[10,13-dimethyl-16,17-bis(oxidanyl)-3-oxidanylidene-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] ethanoate, acetic acid [2-(16,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] ester, acetic acid [2-(16,17-dihydroxy-3-keto-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-keto-ethyl] ester, acetic acid [2-[(8S,10S,13S,14S,16R,17S)-16,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester, acetic acid [2-[(8S,10S,13S,14S,16R,17S)-16,17-dihydroxy-3-keto-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester
Molecular formula C23H28O6
SMILES CC(=O)OCC(=O)C1(C(CC2C1(CC=C3C2CCC4=CC(=O)C=CC43C)C)O)O, CC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(CC=C3[C@H]2CCC4=CC(=O)C=C[C@@]43C)C)O)O

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 7b5dfbb3-28a7-41db-8975-71a241d33df2 16α,17,21-trihydroxypregna-1,4,9(11)-triene-3,20-dione 21-acetate

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 16α,17,21-trihydroxypregna-1,4,9(11)-triene-3,20-dione 21-acetate Emissions/Emissions to air/Emissions to urban air close to ground 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=16α,17,21-trihydroxypregna-1,4,9(11)-triene-3,20-dione21-acetate||dimension=Environmental > media=Air > indoor=Unknown; cas=77017-20-0; added Common Chemistry CAS names as altLabel: (16a)-21-Acetyloxy-16,17-dihydroxy-pregna-1,4,9(11)-triene-3,20-dione, (16α)-21-(Acetyloxy)-16,17-dihydroxypregna-1,4,9(11)-triene-3,20-dione, Pregna-1,4,9(11)-triene-3,20-dione, 16α,17,21-trihydroxy-, 21-acetate, Pregna-1,4,9(11)-triene-3,20-dione, 21-(acetyloxy)-16,17-dihydroxy-, (16α)-; object_uuid=fo-3ab9e1917e631326
cas_match_labels 1 — consensus_match group_key=16α,17,21-trihydroxypregna-1,4,9(11)-triene-3,20-dione21-acetate||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory']; cas_sources={'77017-20-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-3ab9e1917e631326: {'77017-20-0': 'exactMatch'}

Context Attributes

AttributeValue
dimensionEnvironmental
mediaAir
strataGround level
population_densityUrban (>1000 people/square mile)

Consensus Changes

Field Old Value New Value Comment
altLabel None [{'@value': '(16a)-21-Acetyloxy-16,17-dihydroxy-pregna-1,4,9(11)-triene-3,20-dione', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:77017-20-0', 'https://commonchemistry.cas.org/detail?cas_rn=77017-20-0'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '(16α)-21-(Acetyloxy)-16,17-dihydroxypregna-1,4,9(11)-triene-3,20-dione', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:77017-20-0', 'https://commonchemistry.cas.org/detail?cas_rn=77017-20-0'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Pregna-1,4,9(11)-triene-3,20-dione, 16α,17,21-trihydroxy-, 21-acetate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:77017-20-0', 'https://commonchemistry.cas.org/detail?cas_rn=77017-20-0'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Pregna-1,4,9(11)-triene-3,20-dione, 21-(acetyloxy)-16,17-dihydroxy-, (16α)-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:77017-20-0', 'https://commonchemistry.cas.org/detail?cas_rn=77017-20-0'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=16α,17,21-trihydroxypregna-1,4,9(11)-triene-3,20-dione21-acetate||dimension=Environmental > media=Air > indoor=Unknown; cas=77017-20-0; added Common Chemistry CAS names as altLabel: (16a)-21-Acetyloxy-16,17-dihydroxy-pregna-1,4,9(11)-triene-3,20-dione, (16α)-21-(Acetyloxy)-16,17-dihydroxypregna-1,4,9(11)-triene-3,20-dione, Pregna-1,4,9(11)-triene-3,20-dione, 16α,17,21-trihydroxy-, 21-acetate, Pregna-1,4,9(11)-triene-3,20-dione, 21-(acetyloxy)-16,17-dihydroxy-, (16α)-; object_uuid=fo-3ab9e1917e631326
cas_match_labels None {'77017-20-0': 'exactMatch'} group_key=16α,17,21-trihydroxypregna-1,4,9(11)-triene-3,20-dione21-acetate||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory']; cas_sources={'77017-20-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-3ab9e1917e631326: {'77017-20-0': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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        "[2-(16,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate",
        "[2-[(8S,10S,13S,14S,16R,17S)-10,13-dimethyl-16,17-bis(oxidanyl)-3-oxidanylidene-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] ethanoate",
        "[2-[(8S,10S,13S,14S,16R,17S)-16,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate",
        "[2-[(8S,10S,13S,14S,16R,17S)-16,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",
        "[2-[10,13-dimethyl-16,17-bis(oxidanyl)-3-oxidanylidene-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] ethanoate",
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        "acetic acid [2-[(8S,10S,13S,14S,16R,17S)-16,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester",
        "acetic acid [2-[(8S,10S,13S,14S,16R,17S)-16,17-dihydroxy-3-keto-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester"
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