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CHEBI:181785 - (3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-7-Hydroxy-6-(hydroxymethyl)heptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol

ChEBI IDCHEBI:181785
ChEBI Name(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-7-Hydroxy-6-(hydroxymethyl)heptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H48O5
Net Charge0
Average Mass452.676
Monoisotopic Mass452.35017
SMILES[H][C@]12C[C@@H](O)CCC1(C)[C@@]1([H])C[C@H](O)C3(C)[C@@H](C(C)CCCC(CO)CO)CC[C@@]3([H])[C@]1([H])[C@H](O)C2
InChIInChI=1S/C27H48O5/c1-16(5-4-6-17(14-28)15-29)20-7-8-21-25-22(13-24(32)27(20,21)3)26(2)10-9-19(30)11-18(26)12-23(25)31/h16-25,28-32H,4-15H2,1-3H3/t16?,18-,19+,20-,21+,22+,23-,24+,25+,26?,27?/m1/s1
InChIKeyJNMALBXXJSWZQY-MSNDDBFCSA-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)
(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-7-Hydroxy-6-(hydroxymethyl)heptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol (CHEBI:181785) is a bile acid (CHEBI:3098)
IUPAC Name 
(3S,5R,7R,8R,9S,12S,14S,17R)-17-[7-hydroxy-6-(hydroxymethyl)heptan-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
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