CHEBI:178595 - 3beta,5alpha,9alpha-trihydroxycholesta-7,14-dien-6-one

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ChEBI Name 3beta,5alpha,9alpha-trihydroxycholesta-7,14-dien-6-one
ChEBI ID CHEBI:178595
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H42O4
Net Charge 0
Average Mass 430.629
Monoisotopic Mass 430.30831
InChI InChI=1S/C27H42O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27(31)16-19(28)11-12-25(27,5)26(22,30)14-13-24(20,21)4/h10,15,17-20,28,30-31H,6-9,11-14,16H2,1-5H3/t18-,19+,20-,24-,25-,26-,27+/m1/s1
InChIKey LWZRFRLSISCLQC-LOVAIWNMSA-N
SMILES O[C@@]12[C@@]3([C@](O)(C[C@@H](O)CC3)C(=O)C=C1C=4[C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC2)C)C
ChEBI Ontology
Outgoing 3beta,5alpha,9alpha-trihydroxycholesta-7,14-dien-6-one (CHEBI:178595) is a cholestanoid (CHEBI:50401)
IUPAC Name
(3S,5R,9R,10R,13R,17R)-3,5,9-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-6-one
Manual Xref Database
LMST01010261 LIPID MAPS
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