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CHEBI:230259 - 3alpha,7alpha,12alpha,25-Tetrahydroxy-5beta-cholestane-24-one

ChEBI IDCHEBI:230259
ChEBI Name3alpha,7alpha,12alpha,25-Tetrahydroxy-5beta-cholestane-24-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H46O5
Net Charge0
Average Mass450.660
Monoisotopic Mass450.33452
SMILESC[C@H](CCC(=O)C(C)(C)O)[C@H]1CC[C@@H]2[C@@H]3[C@@H](C[C@@H](O)[C@@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1C[C@@H]3O
InChIInChI=1S/C27H46O5/c1-15(6-9-22(30)25(2,3)32)18-7-8-19-24-20(14-23(31)27(18,19)5)26(4)11-10-17(28)12-16(26)13-21(24)29/h15-21,23-24,28-29,31-32H,6-14H2,1-5H3/t15-,16-,17+,18-,19-,20-,21+,23-,24-,26-,27-/m1/s1
InChIKeyCFVCOEMVLNMDAX-AHYZLEOVSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
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,12alpha,25-Tetrahydroxy-5beta-cholestane-24-one (CHEBI:230259) is a bile acid (CHEBI:3098)
IUPAC Name 
(6R)-2-hydroxy-2-methyl-6-[(3S,5R,7S,8S,9R,10R,12R,13R,14R,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]heptan-3-one
Manual XrefsDatabases
HMDB0060137HMDB
30778550ChemSpider