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CHEBI:182112 - Methyl (6R)-2-(hydroxymethyl)-6-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoate

ChEBI IDCHEBI:182112
ChEBI NameMethyl (6R)-2-(hydroxymethyl)-6-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H48O6
Net Charge0
Average Mass480.686
Monoisotopic Mass480.34509
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCCC(CO)C(=O)OC)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C28H48O6/c1-16(6-5-7-17(15-29)26(33)34-4)20-8-9-21-25-22(14-24(32)28(20,21)3)27(2)11-10-19(30)12-18(27)13-23(25)31/h16-25,29-32H,5-15H2,1-4H3/t16-,17?,18+,19-,20-,21+,22+,23-,24+,25+,27+,28-/m1/s1
InChIKeyDNRPEPTUACADRG-MXZLOEIUSA-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 (6R)-2-(hydroxymethyl)-6-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoate (CHEBI:182112) is a bile acid (CHEBI:3098)
IUPAC Name 
methyl (6R)-2-(hydroxymethyl)-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate