CHEBI:187336 - 5alpha-Cholestane-3alpha,7alpha,25-triol

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,25-triol
ChEBI ID CHEBI:187336
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H48O3
Net Charge 0
Average Mass 420.678
Monoisotopic Mass 420.36035
InChI InChI=1S/C27H48O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h17-24,28-30H,6-16H2,1-5H3/t17-,18-,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1
InChIKey UROPIWALBBMYRP-CEIFOQQWSA-N
SMILES O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCCC(O)(C)C)C)[H])(CC[C@@]2([C@@]4([C@@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing 5alpha-Cholestane-3alpha,7alpha,25-triol (CHEBI:187336) is a cholestanoid (CHEBI:50401)
IUPAC Name
(3R,5R,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-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-diol
Manual Xrefs Databases
168438 ChemSpider
LMST04030090 LIPID MAPS
View more database links
Registry Number Type Source
61088-54-8 CAS Registry Number ChemIDplus