EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:173029 - 5alpha,8alpha-epidioxy-stigmasta-6,9(11),22E-trien-3beta-ol

ChEBI IDCHEBI:173029
ChEBI Name5alpha,8alpha-epidioxy-stigmasta-6,9(11),22E-trien-3beta-ol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H44O3
Net Charge0
Average Mass440.668
Monoisotopic Mass440.32905
SMILES[H][C@@]12CC[C@]([H])([C@H](C)/C=C/[C@@H](CC)C(C)C)[C@@]1(C)CC=C1[C@@]3(C)CC[C@H](O)C[C@]34C=C[C@@]12OO4
InChIInChI=1S/C29H44O3/c1-7-21(19(2)3)9-8-20(4)23-10-11-24-26(23,5)14-13-25-27(6)15-12-22(30)18-28(27)16-17-29(24,25)32-31-28/h8-9,13,16-17,19-24,30H,7,10-12,14-15,18H2,1-6H3/b9-8+/t20-,21-,22+,23-,24-,26-,27-,28-,29+/m1/s1
InChIKeyYXXHYKUZOXXRTH-RARRPLSXSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) brain (BTO:0000142) MetaboLights (MTBLS2457) Strain: C57BL/6J [EFO:0000606]
ChEBI Ontology
Outgoing Relation(s)
5alpha,8alpha-epidioxy-stigmasta-6,9(11),22E-trien-3beta-ol (CHEBI:173029) has parent hydride stigmastane (CHEBI:26773)
5alpha,8alpha-epidioxy-stigmasta-6,9(11),22E-trien-3beta-ol (CHEBI:173029) is a steroid (CHEBI:35341)
IUPAC Name 
(1S,2R,5R,6R,10R,13S,15S)-5-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol
Manual XrefsDatabases
LMST01040174LIPID MAPS
23265678ChemSpider