CHEBI:181786 - (2R,3R,6R)-6-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methylheptanoic acid

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name (2R,3R,6R)-6-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methylheptanoic acid
ChEBI ID CHEBI:181786
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H46O5
Net Charge 0
Average Mass 450.660
Monoisotopic Mass 450.33452
InChI InChI=1S/C27H46O5/c1-15(5-8-22(29)16(2)25(31)32)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(28)13-17(26)14-23(24)30/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16-,17+,18-,19-,20+,21+,22-,23?,24?,26+,27-/m1/s1
InChIKey MCVJTZAENNGXTM-OPGOPQEGSA-N
SMILES OC1C2[C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O)[C@@H](C)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H]
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in small intestine (BTO:0000651). of strain C57BL/6 Mouse [THESAURUS.OWL#C14424] See: MetaboLights Study
Nippostrongylus brasiliensis (NCBI:txid27835) Found in Whole Organism (THESAURUS.OWL#C13413). See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing (2R,3R,6R)-6-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methylheptanoic acid (CHEBI:181786) is a bile acid (CHEBI:3098)
IUPAC Name
(2R,3R,6R)-6-[(3R,5S,7R,9S,10S,13R,14S,17R)-3,7-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]-3-hydroxy-2-methylheptanoic acid