CHEBI:166811 - Cholestan-6-oxo-3,5-diol

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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 Cholestan-6-oxo-3,5-diol
ChEBI ID CHEBI:166811
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H46O3
Net Charge 0
Average Mass 418.662
Monoisotopic Mass 418.34470
InChI InChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-23,28,30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,25-,26-,27+/m1/s1
InChIKey SJZZRXMQSAXCFD-ZCBMJONGSA-N
SMILES O[C@]12[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])(CC1=O)[H])[H])(CC[C@H](O)C2)C
ChEBI Ontology
Outgoing Cholestan-6-oxo-3,5-diol (CHEBI:166811) is a cholestanoid (CHEBI:50401)
IUPAC Name
(3S,5R,8S,9S,10R,13R,14S,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
Manual Xref Database
140228 ChemSpider
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Registry Number Type Source
13027-33-3 CAS Registry Number ChemIDplus