(Q63392648)

English

(4R)-4-[(3S,5R,6S,7R,8S,9S,10R,13R,14S,17R)-3,6,7-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

0 references

1 reference

408.2875743799999 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

stereoisomer of

alpha-muricholic acid

2 references

based on heuristic

inferred from InChIKey

2 references

inferred from InChIKey

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

(4R)-4-[(3R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-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,6S,7R,8S,9S,10R,13R,14S,17R)-3,6,7-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,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-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,6S,7S,8S,9S,10R,13R,14S,17R)-3,6,7-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

3beta,6alpha,7alpha-trihydroxy-5beta-cholan-24-oic acid

1 reference

based on heuristic

inferred from InChI

omega-muricholic acid

1 reference

based on heuristic

inferred from InChI

3alpha,6beta,7alpha-Trihydroxy-5alpha-cholan-24-oic Acid

1 reference

based on heuristic

inferred from InChI

(4R)-4-[(3R,5S,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-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)C(O)C4CC(O)CCC4(C)C3CCC12C

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

0 references

Identifiers

InChI

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

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InChIKey

DKPMWHFRUGMUKF-UGHKWEQFSA-N

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PubChem CID

5283857

1 reference

matched by identifier from

InChIKey

DKPMWHFRUGMUKF-UGHKWEQFSA-N

ChEBI ID

182111

mapping relation type

exact match

2 references

stated in

ChEBI release 2022-06-13

matched by identifier from

International Chemical Identifier

InChI

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

1 reference

MassBank accession ID

MSBNK-Nihon_Univ-NU000516

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MSBNK-Nihon_Univ-NU000517

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MSBNK-Nihon_Univ-NU000518

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MSBNK-Nihon_Univ-NU000519

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MSBNK-Nihon_Univ-NU000520

0 references

1 reference

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

retrieved

30 June 2018

(Q63392648)

(4R)-4-[(3S,5R,6S,7R,8S,9S,10R,13R,14S,17R)-3,6,7-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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