(Q27155233)

omega-muricholic acid (English)

9 October 2016

2 references

(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

(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,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

alpha-muricholic acid

1 reference

1 reference

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

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

1 reference

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

1 reference

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

chemical formula

C₂₄H₄₀O₅

1 reference

omega-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

omega-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

omega-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

omega-muricholic acid (English)

9 October 2016

2 references

omega-muricholic acid (English)

9 October 2016

stated in

ChEBI release 2020-09-01

CAS Registry Number

6830-03-1

1 reference

https://commonchemistry.cas.org/detail?cas_rn=6830-03-1

10 April 2021

1 reference

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

9 October 2016

2 references

omega-muricholic acid (English)

9 October 2016

ChEBI ID

81299

mapping relation type

2 references

omega-Muricholate (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

1 reference

MassBank accession ID

MSBNK-Nihon_Univ-NU000486

0 references

MSBNK-Nihon_Univ-NU000487

0 references

MSBNK-Nihon_Univ-NU000488

0 references

MSBNK-Nihon_Univ-NU000489

0 references

SPLASH

splash10-014i-9100300000-95926c33b695e736de5e

0 references

splash10-0a4i-3000900010-3ac0351b4625325b357d

0 references

splash10-0a4i-2000900010-c69856e5c8df5d98e2ff

0 references

splash10-0a4i-0001900000-d3a03d40e1e660b47856

0 references

splash10-01p7-4920000000-7110ab8e5a5670619051

0 references

splash10-0a4i-4984300000-003497742d7b2b6ee004

0 references

DSSTox substance ID

DTXSID10415287

2 references

stated in

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

DSSTOX compound identifier

DTXCID00366138

0 references

Human Metabolome Database ID

HMDB0000364

2 references

0 references

1 reference

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

omega-Muricholate (English)

9 October 2016

1 reference