Methyl 3,7-diacetoxy-12-hydroxycholan-24-oate

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Methyl 3,7-diacetoxy-12-hydroxycholan-24-oate

UUID 9d61fc04-fc15-4414-a699-7a2c2173bd49

Flow Object ID fo-b10ca8f7c4ffdcb7

Source EF 3.1

Context Environmental → Air → Ground level → Rural (<1000 people/square mile)

CAS Numbers 3749-87-9

EC Numbers 223-151-6

prefLabel

Language	Value	Provenance
`en`	`Methyl 3,7-diacetoxy-12-hydroxycholan-24-oate`

altLabel ⓘ

Language	Value	Provenance
`en`	`3α,7α-Diacetoxy-12α-hydroxy-5β-cholan-24-oic acid methyl ester`
`en`	`Cholan-24-oic acid, 3,7-bis(acetyloxy)-12-hydroxy-, methyl ester, (3α,5β,7α,12α)-`
`en`	`Cholic acid, methyl ester, 3,7-diacetate`
`en`	`Methyl (3α,5β,7α,12α)-3,7-bis(acetyloxy)-12-hydroxycholan-24-oate`
`en`	`Methyl 3,7-di-<em>O</em>-acetylcholate`

References

Shared Properties

Predicate	Value
InChIKey	`VKXXPYARELKQOY-CXFLVZIOSA-N, VKXXPYARELKQOY-UHFFFAOYSA-N, ZOMATQMEHRJKLO-UHFFFAOYSA-N`
InChI	`InChI=1S/C29H46O7/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(32)29(21,22)5)28(4)12-11-20(35-17(2)30)13-19(28)14-24(27)36-18(3)31/h16,19-25,27,32H,7-15H2,1-6H3, InChI=1S/C29H46O7/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(32)29(21,22)5)28(4)12-11-20(35-17(2)30)13-19(28)14-24(27)36-18(3)31/h16,19-25,27,32H,7-15H2,1-6H3/t16-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1, InChI=1S/C4H6N2O/c7-3-4-5-1-2-6-4/h1-2,7H,3H2,(H,5,6)`
IUPAC name	(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-diacetoxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid methyl ester, (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-diacetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid methyl ester, 1H-imidazol-2-ylmethanol, 4-(3,7-diacetoxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)valeric acid methyl ester, 4-(3,7-diacetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid methyl ester, methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-diacetoxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate, methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-12-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate, methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-diacetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate, methyl 4-(3,7-diacetoxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate, methyl 4-(3,7-diacetyloxy-10,13-dimethyl-12-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate, methyl 4-(3,7-diacetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
Molecular formula	`C29H46O7, C4H6N2O`
SMILES	`C1=CN=C(N1)CO, CC(CCC(=O)OC)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OC(=O)C)C)OC(=O)C)O)C, C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)OC(=O)C)O)C`

Source List References

List	Version	Source Flow UUID	Source Flow Name
EF	3.1	`9d61fc04-fc15-4414-a699-7a2c2173bd49`	methyl 3,7-diacetoxy-12-hydroxycholan-24-oate

Concept Associations

Source List	Source Flow	Source Context	Unit	Match Type	Conversion	Provenance
EF 3.1	methyl 3,7-diacetoxy-12-hydroxycholan-24-oate	Emissions/Emissions to air/Emissions to air, unspecified (long-term)	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=methyl3,7-diacetoxy-12-hydroxycholan-24-oate\|\|dimension=Environmental > media=Water > water_body=Surface water; cas=3749-87-9; added Common Chemistry CAS names as altLabel: 3α,7α-Diacetoxy-12α-hydroxy-5β-cholan-24-oic acid methyl ester, Cholan-24-oic acid, 3,7-bis(acetyloxy)-12-hydroxy-, methyl ester, (3α,5β,7α,12α)-, Cholic acid, methyl ester, 3,7-diacetate, Methyl (3α,5β,7α,12α)-3,7-bis(acetyloxy)-12-hydroxycholan-24-oate, Methyl 3,7-di-<em>O</em>-acetylcholate; object_uuid=fo-b10ca8f7c4ffdcb7
`cas_match_labels`	1	`—`	consensus_match	group_key=methyl3,7-diacetoxy-12-hydroxycholan-24-oate\|\|dimension=Environmental > media=Water > water_body=Surface water; group_sources=['ec_inventory']; cas_sources={'3749-87-9': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-b10ca8f7c4ffdcb7: {'3749-87-9': 'exactMatch'}

Context Attributes

Attribute	Value
dimension	Environmental
media	Air
strata	Ground level
population_density	Rural (<1000 people/square mile)

Consensus Changes

Field	Old Value	New Value	Comment
`altLabel`	`None`	[{'@value': '3α,7α-Diacetoxy-12α-hydroxy-5β-cholan-24-oic acid methyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3749-87-9', 'https://commonchemistry.cas.org/detail?cas_rn=3749-87-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Cholan-24-oic acid, 3,7-bis(acetyloxy)-12-hydroxy-, methyl ester, (3α,5β,7α,12α)-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3749-87-9', 'https://commonchemistry.cas.org/detail?cas_rn=3749-87-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Cholic acid, methyl ester, 3,7-diacetate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3749-87-9', 'https://commonchemistry.cas.org/detail?cas_rn=3749-87-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Methyl (3α,5β,7α,12α)-3,7-bis(acetyloxy)-12-hydroxycholan-24-oate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3749-87-9', 'https://commonchemistry.cas.org/detail?cas_rn=3749-87-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Methyl 3,7-di-<em>O</em>-acetylcholate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3749-87-9', 'https://commonchemistry.cas.org/detail?cas_rn=3749-87-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}]	group_key=methyl3,7-diacetoxy-12-hydroxycholan-24-oate\|\|dimension=Environmental > media=Water > water_body=Surface water; cas=3749-87-9; added Common Chemistry CAS names as altLabel: 3α,7α-Diacetoxy-12α-hydroxy-5β-cholan-24-oic acid methyl ester, Cholan-24-oic acid, 3,7-bis(acetyloxy)-12-hydroxy-, methyl ester, (3α,5β,7α,12α)-, Cholic acid, methyl ester, 3,7-diacetate, Methyl (3α,5β,7α,12α)-3,7-bis(acetyloxy)-12-hydroxycholan-24-oate, Methyl 3,7-di-<em>O</em>-acetylcholate; object_uuid=fo-b10ca8f7c4ffdcb7
`cas_match_labels`	`None`	`{'3749-87-9': 'exactMatch'}`	group_key=methyl3,7-diacetoxy-12-hydroxycholan-24-oate\|\|dimension=Environmental > media=Water > water_body=Surface water; group_sources=['ec_inventory']; cas_sources={'3749-87-9': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-b10ca8f7c4ffdcb7: {'3749-87-9': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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        "(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-diacetoxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid methyl ester",
        "(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-diacetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid methyl ester",
        "1H-imidazol-2-ylmethanol",
        "4-(3,7-diacetoxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)valeric acid methyl ester",
        "4-(3,7-diacetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid methyl ester",
        "methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-diacetoxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate",
        "methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-12-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate",
        "methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-diacetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate",
        "methyl 4-(3,7-diacetoxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate",
        "methyl 4-(3,7-diacetyloxy-10,13-dimethyl-12-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate",
        "methyl 4-(3,7-diacetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate"
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