CHEBI:187943 - 5alpha-Cholestane-3alpha,7alpha,12alpha,24-tetrol

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 5alpha-Cholestane-3alpha,7alpha,12alpha,24-tetrol
ChEBI ID CHEBI:187943
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H48O4
Net Charge 0
Average Mass 436.677
Monoisotopic Mass 436.35526
InChI InChI=1S/C27H48O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h15-25,28-31H,6-14H2,1-5H3/t16-,17-,18-,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1
InChIKey DOMPIYLJQFTRGI-GVJOOTOOSA-N
SMILES O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(O)C(C)C)C)[H])[H])C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). 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 )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 5alpha-Cholestane-3alpha,7alpha,12alpha,24-tetrol (CHEBI:187943) is a bile acid (CHEBI:3098)
IUPAC Name
(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
Manual Xrefs Databases
4447280 ChemSpider
LMST04030013 LIPID MAPS
View more database links