EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:172984 - cholesta-5,7-dien-3beta,4beta-diol

ChEBI IDCHEBI:172984
ChEBI Namecholesta-5,7-dien-3beta,4beta-diol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H44O2
Net Charge0
Average Mass400.647
Monoisotopic Mass400.33413
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CC=C2[C@@H](O)[C@@H](O)CC[C@@]21C
InChIInChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h9-10,17-18,20-22,24-25,28-29H,6-8,11-16H2,1-5H3/t18-,20-,21+,22+,24+,25-,26-,27-/m1/s1
InChIKeyARJBYZCJCNTGQM-TVAUXRHWSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) brain (BTO:0000142) MetaboLights (MTBLS2457) Strain: C57BL/6J [EFO:0000606]
ChEBI Ontology
Outgoing Relation(s)
cholesta-5,7-dien-3beta,4beta-diol (CHEBI:172984) is a cholestanoid (CHEBI:50401)
IUPAC Name 
(3S,4R,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-3,4-diol
Manual XrefsDatabases
LMST01010354LIPID MAPS