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CHEBI:182128 - Homocholic acid

ChEBI IDCHEBI:182128
ChEBI NameHomocholic acid
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])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCCC(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C25H42O5/c1-14(5-4-6-22(29)30)17-7-8-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,4-13H2,1-3H3,(H,29,30)/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1
InChIKeyXOUBHVKCXRSUEN-SRNOMOOLSA-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]
ChEBI Ontology
Outgoing Relation(s)
Homocholic acid (CHEBI:182128) is a 7-hydroxy steroid (CHEBI:36844)
IUPAC Name 
(5R)-5-[(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]hexanoic acid
Manual XrefsDatabases
LMST04070030LIPID MAPS
113385556ChemSpider