CHEBI:166791 - Cholesta-3,5-diene

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ChEBI Name Cholesta-3,5-diene
ChEBI ID CHEBI:166791
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H44
Net Charge 0
Average Mass 368.649
Monoisotopic Mass 368.34430
InChI InChI=1S/C27H44/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h6,11-12,19-20,22-25H,7-10,13-18H2,1-5H3/t20-,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey RLHIRZFWJBOHHD-HKQCOZBKSA-N
SMILES [C@]12([C@]([C@]3([C@](CC1)([C@@]4(C(=CC3)C=CCC4)C)[H])[H])(CC[C@@]2([C@@H](CCCC(C)C)C)[H])[H])C
ChEBI Ontology
Outgoing Cholesta-3,5-diene (CHEBI:166791) is a cholestanoid (CHEBI:50401)
IUPAC Name
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
Manual Xref Database
83804 ChemSpider
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Registry Number Type Source
747-90-0 CAS Registry Number ChemIDplus