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CHEBI:182108 - 3alpha,7alpha,15alpha-Trihydroxy-5beta-cholane-24-oic acid methyl ester

ChEBI IDCHEBI:182108
ChEBI Name3alpha,7alpha,15alpha-Trihydroxy-5beta-cholane-24-oic acid methyl ester
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H42O5
Net Charge0
Average Mass422.606
Monoisotopic Mass422.30322
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])([C@@H](O)C[C@]3([H])[C@H](C)CCC(=O)OC)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C25H42O5/c1-14(5-6-21(29)30-4)18-13-20(28)23-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20+,22+,23+,24+,25-/m1/s1
InChIKeyGNGSNCPQCZJNBI-AKFBEHFKSA-N
Species of MetaboliteComponentSourceComments
Nippostrongylus brasiliensis (ncbitaxon:27835) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3486)
Mus musculus (ncbitaxon:10090) small intestine (BTO:0000651) MetaboLights (MTBLS3486) Strain: C57BL/6 Mouse [THESAURUS.OWL#C14424]
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3alpha,7alpha,15alpha-Trihydroxy-5beta-cholane-24-oic acid methyl ester (CHEBI:182108) is a bile acid (CHEBI:3098)
IUPAC Name 
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,15S,17R)-3,7,15-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]pentanoate