EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:228981 - 25-O-Methylcimigenol

Default Structure
ChEBI IDCHEBI:228981
ChEBI Name25-O-Methylcimigenol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H50O5
Net Charge0
Average Mass502.736
Monoisotopic Mass502.36582
SMILES[H][C@]1(C(C)(C)OC)OC23OC1CC(C)C2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O)C(C)(C)C5CCC4[C@]1(C)[C@H]3O
InChIInChI=1S/C31H50O5/c1-17-15-18-23(26(4,5)34-8)36-31(35-18)22(17)27(6)13-14-30-16-29(30)12-11-21(32)25(2,3)19(29)9-10-20(30)28(27,7)24(31)33/h17-24,32-33H,9-16H2,1-8H3/t17?,18?,19?,20?,21-,22?,23-,24+,27+,28+,29+,30-,31?/m0/s1
InChIKeyZBGCVOZXXHKPFL-GWPQZHSCSA-N
Species of MetaboliteComponentSourceComments
Zea mays (ncbitaxon:4577) exometabolome MetaboLights (MTBLS8903)
ChEBI Ontology
Outgoing Relation(s)
25-O-Methylcimigenol (CHEBI:228981) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(2R,3S,9S,12R,14S,17R,19R,22S)-22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol
Manual XrefsDatabases
4477831ChemSpider