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CHEBI:176867 - 6beta-acetoxy-24-methylcholestan-3beta,5alpha,22R,24-tetrol

ChEBI IDCHEBI:176867
ChEBI Name6beta-acetoxy-24-methylcholestan-3beta,5alpha,22R,24-tetrol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H52O6
Net Charge0
Average Mass508.740
Monoisotopic Mass508.37639
SMILES[H][C@@]12C[C@@H](OC(C)=O)[C@@]3(O)C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)[C@H](O)CC(C)(O)C(C)C
InChIInChI=1S/C30H52O6/c1-17(2)29(7,34)16-25(33)18(3)22-8-9-23-21-14-26(36-19(4)31)30(35)15-20(32)10-13-28(30,6)24(21)11-12-27(22,23)5/h17-18,20-26,32-35H,8-16H2,1-7H3/t18-,20-,21-,22+,23-,24-,25+,26+,27+,28+,29?,30-/m0/s1
InChIKeyDSWIQYPNVUWDSX-HRVLZDRUSA-N
Species of MetaboliteComponentSourceComments
Trypanosoma congolense (ncbitaxon:5692) Whole Organism (NCIT:C13413) MetaboLights (MTBLS2372)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
6beta-acetoxy-24-methylcholestan-3beta,5alpha,22R,24-tetrol (CHEBI:176867) is a bile acid (CHEBI:3098)
IUPAC Name 
[(3S,5R,6R,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-3,5-dihydroxy-5,6-dimethylheptan-2-yl]-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate
Manual XrefsDatabases
LMST01031065LIPID MAPS
112075ChemSpider
Registry NumbersSources
CAS:96736-31-1ChemIDplus