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CHEBI:181189 - Methyl (2R,4R)-4-((3R,5R,9S,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxypentanoate

ChEBI IDCHEBI:181189
ChEBI NameMethyl (2R,4R)-4-((3R,5R,9S,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxypentanoate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H42O5
Net Charge0
Average Mass422.606
Monoisotopic Mass422.30322
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(C[C@H](O)[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)C[C@@H](O)C(=O)OC)[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C25H42O5/c1-14(11-21(27)23(29)30-4)18-7-8-19-17-6-5-15-12-16(26)9-10-24(15,2)20(17)13-22(28)25(18,19)3/h14-22,26-28H,5-13H2,1-4H3/t14-,15-,16-,17+,18-,19+,20+,21-,22+,24+,25-/m1/s1
InChIKeyCBTSGRWRWACHRS-IBYBTKKZSA-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)
Methyl (2R,4R)-4-((3R,5R,9S,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxypentanoate (CHEBI:181189) is a bile acid (CHEBI:3098)
IUPAC Name 
methyl (2R,4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-2-hydroxypentanoate