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CHEBI:145902 - 1,2,3,4,6-pentakis-O-galloyl-β-D-glucose(1−)

Default Structure
ChEBI IDCHEBI:145902
ChEBI Name1,2,3,4,6-pentakis-O-galloyl-β-D-glucose(1−)
Stars
ASCII Name1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose(1-)
Last Modified24 January 2020
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC41H31O26
Net Charge-1
Average Mass939.673
Monoisotopic Mass939.11090
SMILESO=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c([O-])c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/p-1/t27-,33-,34+,35-,41+/m1/s1
InChIKeyQJYNZEYHSMRWBK-NIKIMHBISA-M
Roles Classification
Biological Role:
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
ChEBI Ontology
Outgoing Relation(s)
1,2,3,4,6-pentakis-O-galloyl-β-D-glucose(1−) (CHEBI:145902) is a phenolate (CHEBI:50526)
1,2,3,4,6-pentakis-O-galloyl-β-D-glucose(1−) (CHEBI:145902) is conjugate base of 1,2,3,4,6-pentakis-O-galloyl-β-D-glucose (CHEBI:18082)
Incoming Relation(s)
1,2,3,4,6-pentakis-O-galloyl-β-D-glucose (CHEBI:18082) is conjugate acid of 1,2,3,4,6-pentakis-O-galloyl-β-D-glucose(1−) (CHEBI:145902)
UniProt Name  Source
1,2,3,4,6-pentakis-O-galloyl-β-D-glucoseUniProt