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CHEBI:168547 - Isoscoparin 2''-O-ferulate

ChEBI IDCHEBI:168547
ChEBI NameIsoscoparin 2''-O-ferulate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H30O14
Net Charge0
Average Mass638.578
Monoisotopic Mass638.16356
SMILES[H][C@@]1(c2c(O)cc3oc(-c4ccc(O)c(OC)c4)cc(=O)c3c2O)OC(CO)[C@@H](O)[C@H](O)C1OC(=O)/C=C/c1ccc(O)c(OC)c1
InChIInChI=1S/C32H30O14/c1-42-21-9-14(3-6-16(21)34)4-8-25(38)46-32-30(41)28(39)24(13-33)45-31(32)27-19(37)12-23-26(29(27)40)18(36)11-20(44-23)15-5-7-17(35)22(10-15)43-2/h3-12,24,28,30-35,37,39-41H,13H2,1-2H3/b8-4+/t24?,28-,30+,31+,32?/m1/s1
InChIKeyDHXHQFPPCWRLFJ-OGPBASHVSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Isoscoparin 2''-O-ferulate (CHEBI:168547) is a C-glycosyl compound (CHEBI:20857)
Isoscoparin 2''-O-ferulate (CHEBI:168547) is a flavonoids (CHEBI:72544)
IUPAC Name 
[(2S,4S,5S)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Manual XrefsDatabases
24843784ChemSpider
LMPK12110761LIPID MAPS