(Q27155232)

beta-muricholic acid (English)

(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

9 October 2016

stereoisomer of

2 references

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

2 references

alpha-muricholic acid

1 reference

(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

(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

1 reference

1 reference

(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

1 reference

(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

(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

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

1 reference

omega-muricholic acid

1 reference

1 reference

C₂₄H₄₀O₅

1 reference

beta-muricholic acid (English)

9 October 2016

canonical SMILES

CC(CCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C

1 reference

beta-muricholic acid (English)

9 October 2016

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

1 reference

beta-muricholic acid (English)

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

9 October 2016

Identifiers

InChI

1 reference

beta-muricholic acid (English)

9 October 2016

2 references

beta-muricholic acid (English)

9 October 2016

stated in

ChEBI release 2020-09-01

2 references

beta-muricholic acid (English)

9 October 2016

https://commonchemistry.cas.org/detail?cas_rn=2393-59-1

10 April 2021

1 reference

(3alpha,5beta,6beta,7beta)-3,6,7-Trihydroxycholan-24-oic acid (English)

9 October 2016

2 references

beta-muricholic acid (English)

9 October 2016

ChEBI ID

81298

mapping relation type

2 references

beta-muricholic acid (English)

9 October 2016

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

SureChEMBL ID

SCHEMBL1272488

2 references

MSBNK-Nihon_Univ-NU000496

1 reference

MassBank accession ID

0 references

MSBNK-Nihon_Univ-NU000497

0 references

MSBNK-Nihon_Univ-NU000498

0 references

MSBNK-Nihon_Univ-NU000499

0 references

MSBNK-Nihon_Univ-NU000500

0 references

SPLASH

splash10-014i-9100300000-0377e3200e7ee2ad8a36

0 references

splash10-0a4i-3000900010-e72b7643fb021e483109

0 references

splash10-0a4i-2000900010-ac593a32314480870db4

0 references

splash10-0a71-5333910050-5299c5ab5a5ca898874c

0 references

Human Metabolome Database ID

HMDB0000415

2 references

0 references

1 reference

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

beta-muricholic acid (English)

9 October 2016

1 reference