(Q63409357)

English

(4R)-4-[(3S,5S,8R,9S,10S,12R,13R,14S,17R)-3,12-dihydroxy-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

chemical compound

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instance of

type of chemical entity

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subclass of

chemical compound

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mass

392.29265975999994 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

stereoisomer of

12-Epideoxycholic acid

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based on heuristic

inferred from InChIKey

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inferred from InChIKey

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inferred from InChIKey

1 reference

(4R)-4-[(3S,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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

1 reference

based on heuristic

inferred from InChI

3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid

1 reference

based on heuristic

inferred from InChI

3beta,12alpha-dihydroxy-5beta-cholan-24-oic acid

1 reference

based on heuristic

inferred from InChI

(4R)-4-[(3S,5R,8R,9S,10S,12R,13R,14S,17R)-3,12-dihydroxy-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

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₄H₄₀O₄

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canonical SMILES

CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C

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Identifiers

InChI

InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17+,18-,19+,20+,21-,23+,24-/m1/s1

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InChIKey

KXGVEGMKQFWNSR-QVJCARKASA-N

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1 reference

MassBank accession ID

MSBNK-Nihon_Univ-NU000296

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MSBNK-Nihon_Univ-NU000297

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MSBNK-Nihon_Univ-NU000298

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MSBNK-Nihon_Univ-NU000299

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MSBNK-Nihon_Univ-NU000300

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1 reference

http://www.lipidmaps.org/rest/compound/lm_id/LM/all/download

retrieved

30 June 2018

(Q63409357)

(4R)-4-[(3S,5S,8R,9S,10S,12R,13R,14S,17R)-3,12-dihydroxy-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

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