EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:203493 - Gargalol A

ChEBI IDCHEBI:203493
ChEBI NameGargalol A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H44O3
Net Charge0
Average Mass428.657
Monoisotopic Mass428.32905
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@H](O)[C@]45O[C@H]4[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-19-15-24(30)28-25(31-28)23(29)12-14-27(28,6)22(19)11-13-26(20,21)5/h7-8,15-18,20-25,29-30H,9-14H2,1-6H3/b8-7+/t17-,18+,20+,21-,22-,23-,24-,25-,26+,27+,28-/m0/s1
InChIKeyVSKOELNSOFBWQU-VNQQHNGCSA-N
Species of MetaboliteComponentSourceComments
Grifola gargal (ncbitaxon:702737) - DOI (10.1016/j.tet.2011.05.091)
ChEBI Ontology
Outgoing Relation(s)
Gargalol A (CHEBI:203493) is a ergostanoid (CHEBI:50403)
IUPAC Name 
(1S,2R,5S,6S,8S,9S,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-10-ene-5,9-diol
Manual XrefsDatabases
78437022ChemSpider