CHEBI:190080 - 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-cinnamoylglucoside]

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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ChEBI Name 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-cinnamoylglucoside]
ChEBI ID CHEBI:190080
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H32O12
Net Charge 0
Average Mass 608.596
Monoisotopic Mass 608.18938
InChI InChI=1S/C32H32O12/c1-18(33)7-8-20-9-12-22(13-10-20)42-32-30(44-31(40)21-15-23(34)27(37)24(35)16-21)29(39)28(38)25(43-32)17-41-26(36)14-11-19-5-3-2-4-6-19/h2-6,9-16,25,28-30,32,34-35,37-39H,7-8,17H2,1H3/b14-11+
InChIKey AHLBWJHZDLMJOJ-SDNWHVSQSA-N
SMILES O1C(C(O)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC3=CC=C(C=C3)CCC(=O)C)COC(=O)/C=C/C4=CC=CC=C4
Metabolite of Species Details
Brassica napus (NCBI:txid3708) Found in flower (BTO:0000469). See: MetaboLights Study
ChEBI Ontology
Outgoing 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-cinnamoylglucoside] (CHEBI:190080) is a glycoside (CHEBI:24400)
IUPAC Name
[4,5-dihydroxy-2-[4-(3-oxobutyl)phenoxy]-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
Manual Xref Database
HMDB0039313 HMDB
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