CHEBI:178163 - Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside

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ChEBI Name Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside
ChEBI ID CHEBI:178163
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H26O18
Net Charge 0
Average Mass 650.498
Monoisotopic Mass 650.11191
InChI InChI=1S/C28H26O18/c1-42-28-24(46-27(41)11-6-16(33)21(37)17(34)7-11)23(45-26(40)10-4-14(31)20(36)15(32)5-10)22(38)18(44-28)8-43-25(39)9-2-12(29)19(35)13(30)3-9/h2-7,18,22-24,28-38H,8H2,1H3
InChIKey ITRFLIAWJCCQTF-UHFFFAOYSA-N
SMILES O1C(C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC)COC(=O)C4=CC(O)=C(O)C(O)=C4
Metabolite of Species Details
Arisaema erubescens (NCBI:txid228806) Found in bulb (BTO:0000159). See: MetaboLights Study
ChEBI Ontology
Outgoing Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside (CHEBI:178163) is a gallate ester (CHEBI:37576)
IUPAC Name
[3-hydroxy-6-methoxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Manual Xref Database
HMDB0039184 HMDB
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