EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:224104 - Nigernin A

ChEBI IDCHEBI:224104
ChEBI NameNigernin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H30O2
Net Charge0
Average Mass302.458
Monoisotopic Mass302.22458
SMILESCC(C)C1=C2[C@H]3CCC(C(=O)O)=CC[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C20H30O2/c1-13(2)15-8-10-20(4)12-11-19(3)9-7-14(18(21)22)5-6-16(19)17(15)20/h7,13,16H,5-6,8-12H2,1-4H3,(H,21,22)/t16-,19-,20-/m1/s1
InChIKeyPOIIAOQGMXPFKH-NSISKUIASA-N
Species of MetaboliteComponentSourceComments
Phellodon niger (ncbitaxon:264079) - PubMed (20823596)
ChEBI Ontology
Outgoing Relation(s)
Nigernin A (CHEBI:224104) is a diterpenoid (CHEBI:23849)
IUPAC Name 
(3aS,5aS,10aS)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]indene-8-carboxylic acid
Manual XrefsDatabases
78441217ChemSpider