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CHEBI:181168 - (3R,5R,6R,7S,9S,10R,13R,17R)-17-((R)-5-Methoxy-5-oxopentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triyl triacetate

ChEBI IDCHEBI:181168
ChEBI Name(3R,5R,6R,7S,9S,10R,13R,17R)-17-((R)-5-Methoxy-5-oxopentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triyl triacetate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H48O8
Net Charge0
Average Mass548.717
Monoisotopic Mass548.33492
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCC(=O)OC)[C@@]1(C)CC[C@]1([H])[C@@]3(C)CCC(OC(C)=O)C[C@@]3([H])C(OC(C)=O)C(OC(C)=O)[C@@]21[H]
InChIInChI=1S/C31H48O8/c1-17(8-11-26(35)36-7)22-9-10-23-27-24(13-15-30(22,23)5)31(6)14-12-21(37-18(2)32)16-25(31)28(38-19(3)33)29(27)39-20(4)34/h17,21-25,27-29H,8-16H2,1-7H3/t17-,21?,22-,23+,24+,25+,27+,28?,29?,30-,31-/m1/s1
InChIKeySCZJGLWPRVUGAT-DXVIVOHRSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) small intestine (BTO:0000651) MetaboLights (MTBLS3486) Strain: C57BL/6 Mouse [THESAURUS.OWL#C14424]
Nippostrongylus brasiliensis (ncbitaxon:27835) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3486)
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,5R,6R,7S,9S,10R,13R,17R)-17-((R)-5-Methoxy-5-oxopentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triyl triacetate (CHEBI:181168) is a bile acid (CHEBI:3098)
IUPAC Name 
methyl (4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-3,6,7-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate