EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:175774 - 26-Methyl nigranoate

Default Structure
ChEBI IDCHEBI:175774
ChEBI Name26-Methyl nigranoate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H48O4
Net Charge0
Average Mass484.721
Monoisotopic Mass484.35526
SMILESC=C(C)C1CCC2C3(C)CCC(C(C)CC/C=C(/C)C(=O)OC)C3(C)CCC23CC13CCC(=O)O
InChIInChI=1S/C31H48O4/c1-20(2)23-11-12-25-29(6)15-13-24(21(3)9-8-10-22(4)27(34)35-7)28(29,5)17-18-31(25)19-30(23,31)16-14-26(32)33/h10,21,23-25H,1,8-9,11-19H2,2-7H3,(H,32,33)/b22-10-
InChIKeyIVXMRCQSVUIHRC-YVNNLAQVSA-N
ChEBI Ontology
Outgoing Relation(s)
26-Methyl nigranoate (CHEBI:175774) is a triterpenoid (CHEBI:36615)
IUPAC Name 
3-[5-[(Z)-7-methoxy-6-methyl-7-oxohept-5-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
Manual XrefsDatabases
35013604ChemSpider
HMDB0033409HMDB