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CHEBI:182388 - (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R,5R)-5,7-Dihydroxyheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol

ChEBI IDCHEBI:182388
ChEBI Name(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R,5R)-5,7-Dihydroxyheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H46O5
Net Charge0
Average Mass438.649
Monoisotopic Mass438.33452
SMILES[H][C@@]12C[C@H](O)CCC1(C)[C@@]1([H])C[C@H](O)C3(C)[C@@H](C(C)CC[C@@H](O)CCO)CC[C@@]3([H])[C@]1([H])[C@H](O)C2
InChIInChI=1S/C26H46O5/c1-15(4-5-17(28)9-11-27)19-6-7-20-24-21(14-23(31)26(19,20)3)25(2)10-8-18(29)12-16(25)13-22(24)30/h15-24,27-31H,4-14H2,1-3H3/t15?,16-,17+,18+,19+,20-,21-,22+,23-,24-,25?,26?/m0/s1
InChIKeyPBXYLMVLLSYZLN-OSSPIOCLSA-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)
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R,5R)-5,7-Dihydroxyheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol (CHEBI:182388) is a bile acid (CHEBI:3098)
IUPAC Name 
(3R,5S,7R,8R,9S,12S,14S,17R)-17-[(5R)-5,7-dihydroxyheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol