(Q63392099)

English

(4R)-4-[(3R,5R,7R,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-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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1 reference

408.2875743799999 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

stereoisomer of

(4S)-4-[(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-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 InChIKey

(4R)-4-[(3S,5R,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

3alpha,7alpha,12beta-Trihydroxy-5beta-cholanic acid

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(4R)-4-[(3R,5R,7S,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-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

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(4R)-4-[(3S,5R,7R,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-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

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(4R)-4-[(3R,5S,7S,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-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 InChIKey

(4R)-4-[(3S,5R,7S,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-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

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

3beta,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic Acid

2 references

based on heuristic

inferred from InChIKey

1 reference

1 reference

(4R)-4-[(3R,5R,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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

(4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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

(4R)-4-[(3S,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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

(4R)-4-[(3S,5S,7S,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-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

1 reference

(4R)-4-[(3S,5S,7R,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-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

C₂₄H₄₀O₅

0 references

canonical SMILES

CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(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]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C

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Identifiers

InChI

InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1

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InChIKey

BHQCQFFYRZLCQQ-OFYMMLAUSA-N

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PubChem CID

5283874

1 reference

matched by identifier from

InChIKey

BHQCQFFYRZLCQQ-OFYMMLAUSA-N

1 reference

MassBank accession ID

MSBNK-Nihon_Univ-NU000331

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MSBNK-Nihon_Univ-NU000332

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MSBNK-Nihon_Univ-NU000333

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MSBNK-Nihon_Univ-NU000334

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MSBNK-Nihon_Univ-NU000335

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1 reference

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

retrieved

30 June 2018

(Q63392099)

(4R)-4-[(3R,5R,7R,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-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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