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CHEBI:169769 - 5beta-Cholane-3alpha,7alpha,23,24-tetrol

ChEBI IDCHEBI:169769
ChEBI Name5beta-Cholane-3alpha,7alpha,23,24-tetrol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H42O4
Net Charge0
Average Mass394.596
Monoisotopic Mass394.30831
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CC(O)CO)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C24H42O4/c1-14(10-17(27)13-25)18-4-5-19-22-20(7-9-24(18,19)3)23(2)8-6-16(26)11-15(23)12-21(22)28/h14-22,25-28H,4-13H2,1-3H3/t14-,15+,16-,17?,18-,19+,20+,21-,22+,23+,24-/m1/s1
InChIKeyKIBSVJDSQSAPPG-NJFYBWPLSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
5beta-Cholane-3alpha,7alpha,23,24-tetrol (CHEBI:169769) is a bile acid (CHEBI:3098)
IUPAC Name 
(3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4,5-dihydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
Manual XrefsDatabases
LMST04010303LIPID MAPS
4447144ChemSpider