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CHEBI:178130 - 3-O-Galloylhamamelitannin

ChEBI IDCHEBI:178130
ChEBI Name3-O-Galloylhamamelitannin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H24O18
Net Charge0
Average Mass636.471
Monoisotopic Mass636.09626
SMILESO=C(OCC1OC(O)C(O)(COC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C27H24O18/c28-12-1-9(2-13(29)19(12)34)23(37)42-7-18-22(45-25(39)11-5-16(32)21(36)17(33)6-11)27(41,26(40)44-18)8-43-24(38)10-3-14(30)20(35)15(31)4-10/h1-6,18,22,26,28-36,40-41H,7-8H2
InChIKeyKCQFLGUEZXYOER-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Arisaema erubescens (ncbitaxon:228806) bulb (BTO:0000159) MetaboLights (MTBLS2858)
ChEBI Ontology
Outgoing Relation(s)
3-O-Galloylhamamelitannin (CHEBI:178130) is a gallate ester (CHEBI:37576)
IUPAC Name 
[4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate
Manual XrefsDatabases
23134473ChemSpider
HMDB0039370HMDB
Registry NumbersSources
CAS:86588-94-5ChemIDplus