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

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ChEBI Name 6beta-acetoxy-24-methylcholestan-3beta,5alpha,22R,24-tetrol
ChEBI ID CHEBI:176867
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H52O6
Net Charge 0
Average Mass 508.740
Monoisotopic Mass 508.37639
InChI InChI=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
InChIKey DSWIQYPNVUWDSX-HRVLZDRUSA-N
SMILES O[C@]12[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H]([C@H](O)CC(O)(C(C)C)C)C)[H])(CC3)C)[H])(C[C@H]1OC(=O)C)[H])[H])(CC[C@H](O)C2)C
Metabolite of Species Details
Trypanosoma congolense (NCBI:txid5692) Found in Whole Organism (THESAURUS.OWL#C13413). See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 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 Xrefs Databases
112075 ChemSpider
LMST01031065 LIPID MAPS
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Registry Number Type Source
96736-31-1 CAS Registry Number ChemIDplus