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CHEBI:181174 - (2R,3S,6R)-6-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methylheptanoic acid

ChEBI IDCHEBI:181174
ChEBI Name(2R,3S,6R)-6-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methylheptanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H46O5
Net Charge0
Average Mass450.660
Monoisotopic Mass450.33452
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CC[C@H](O)[C@@H](C)C(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=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
InChIKeyMCVJTZAENNGXTM-QEJMFMBHSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
(2R,3S,6R)-6-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methylheptanoic acid (CHEBI:181174) is a bile acid (CHEBI:3098)
IUPAC Name 
(2R,3S,6R)-6-[(3R,5S,7R,8R,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