CHEBI:189985 - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside]

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ChEBI Name 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside]
ChEBI ID CHEBI:189985
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H30O15
Net Charge 0
Average Mass 630.555
Monoisotopic Mass 630.15847
InChI InChI=1S/C30H30O15/c1-13(31)2-3-14-4-6-17(7-5-14)43-30-27(45-29(41)16-10-20(34)24(37)21(35)11-16)26(39)25(38)22(44-30)12-42-28(40)15-8-18(32)23(36)19(33)9-15/h4-11,22,25-27,30,32-39H,2-3,12H2,1H3
InChIKey GLAXWGBAKGLFEU-UHFFFAOYSA-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)C4=CC(O)=C(O)C(O)=C4
Metabolite of Species Details
marine plankton environmental sample (NCBI:txid632957) Found in endometabolome See: MetaboLights Study
ChEBI Ontology
Outgoing 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] (CHEBI:189985) is a glycoside (CHEBI:24400)
IUPAC Name
[3,4-dihydroxy-6-[4-(3-oxobutyl)phenoxy]-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Manual Xref Database
HMDB0039314 HMDB
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