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CHEBI:181790 - (6R)-2-Methyl-6-((2R,3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2,3,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid

ChEBI IDCHEBI:181790
ChEBI Name(6R)-2-Methyl-6-((2R,3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2,3,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H46O6
Net Charge0
Average Mass466.659
Monoisotopic Mass466.32944
SMILES[H][C@@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C(=O)O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)C[C@@H](O)[C@@H](O)C2
InChIInChI=1S/C27H46O6/c1-14(6-5-7-15(2)25(32)33)17-8-9-18-24-19(12-23(31)27(17,18)4)26(3)13-22(30)20(28)10-16(26)11-21(24)29/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/t14-,15?,16-,17-,18+,19+,20+,21-,22-,23+,24+,26+,27-/m1/s1
InChIKeyCGPYXOCZBMZIIR-LBXCLDAWSA-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)
(6R)-2-Methyl-6-((2R,3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2,3,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid (CHEBI:181790) is a bile acid (CHEBI:3098)
IUPAC Name 
(6R)-2-methyl-6-[(2R,3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2,3,7,12-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid