EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:170126 - Neogrifolin

ChEBI IDCHEBI:170126
ChEBI NameNeogrifolin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H32O2
Net Charge0
Average Mass328.496
Monoisotopic Mass328.24023
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(C)cc(O)cc1O
InChIInChI=1S/C22H32O2/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-21-19(5)14-20(23)15-22(21)24/h8,10,12,14-15,23-24H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+
InChIKeyJWDIUXFSIWOGDP-VZRGJMDUSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) Hepa-RG cell (BTO:0005736) MetaboLights (MTBLS78) Strain: C57BL/6J [EFO:0000606]
Homo sapiens (ncbitaxon:9606)
NIH-3T3 cell (BTO:0000944) MetaboLights (MTBLS78)
HeLa cell (BTO:0000567) MetaboLights (MTBLS78)
HeLa cell;NIH-3T3 cell (BTO:0000944) MetaboLights (MTBLS78)
Hepa-RG cell (BTO:0005736) MetaboLights (MTBLS78)
Albatrellusspecies (ncbitaxon:1967570) - DOI (10.1016/s0031-9422(00)88793-2)
ChEBI Ontology
Outgoing Relation(s)
Neogrifolin (CHEBI:170126) is a sesquiterpenoid (CHEBI:26658)
IUPAC Names 
5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,3-diol
5-methyl-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,3-diol
Manual XrefsDatabases
HMDB0030053HMDB
8050115ChemSpider
57545062ChemSpider