EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:178138 - 4''-Methyl-6''-(3,4-dihydroxy-E-cinnamoyl)isoorientin

ChEBI IDCHEBI:178138
ChEBI Name4''-Methyl-6''-(3,4-dihydroxy-E-cinnamoyl)isoorientin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H28O14
Net Charge0
Average Mass624.551
Monoisotopic Mass624.14791
SMILESCOC1C(COC(=O)/C=C/c2ccc(O)c(O)c2)OC(c2c(O)cc3oc(-c4ccc(O)c(O)c4)cc(=O)c3c2O)C(O)C1O
InChIInChI=1S/C31H28O14/c1-42-30-23(12-43-24(38)7-3-13-2-5-15(32)17(34)8-13)45-31(29(41)28(30)40)26-20(37)11-22-25(27(26)39)19(36)10-21(44-22)14-4-6-16(33)18(35)9-14/h2-11,23,28-35,37,39-41H,12H2,1H3/b7-3+
InChIKeyALAMENVNTDAUHR-XVNBXDOJSA-N
Species of MetaboliteComponentSourceComments
Arisaema erubescens (ncbitaxon:228806) bulb (BTO:0000159) MetaboLights (MTBLS2858)
ChEBI Ontology
Outgoing Relation(s)
4''-Methyl-6''-(3,4-dihydroxy-E-cinnamoyl)isoorientin (CHEBI:178138) is a C-glycosyl compound (CHEBI:20857)
4''-Methyl-6''-(3,4-dihydroxy-E-cinnamoyl)isoorientin (CHEBI:178138) is a flavonoids (CHEBI:72544)
IUPAC Name 
[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Manual XrefsDatabases
35013522ChemSpider
HMDB0033005HMDB