CHEBI:166792 - Cholesta-5,7-diene-1,3-diol

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ChEBI Name Cholesta-5,7-diene-1,3-diol
ChEBI ID CHEBI:166792
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H44O2
Net Charge 0
Average Mass 400.647
Monoisotopic Mass 400.33413
InChI InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)16-25(29)27(19,5)24(21)13-14-26(22,23)4/h9-10,17-18,20,22-25,28-29H,6-8,11-16H2,1-5H3/t18-,20-,22-,23+,24+,25+,26-,27+/m1/s1
InChIKey PJEIBQWLLDBCCO-FDUUVPPLSA-N
SMILES O[C@@H]1[C@@]2([C@@]3(C([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])=CC=C2C[C@@H](O)C1)[H])C
ChEBI Ontology
Outgoing Cholesta-5,7-diene-1,3-diol (CHEBI:166792) is a cholestanoid (CHEBI:50401)
IUPAC Name
(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
Manual Xrefs Databases
168208 ChemSpider
LMST01010122 LIPID MAPS
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Registry Number Type Source
43217-89-6 CAS Registry Number ChemIDplus