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

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ChEBI Name 1,2,3,4,6-pentakis-O-galloyl-β-D-glucose(1−)
ChEBI ID CHEBI:145902
ChEBI ASCII Name 1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose(1-)
Stars This entity has been manually annotated by a third party.
Submitter Kristian Axelsen
Supplier Information
Download Molfile XML SDF
Formula C41H31O26
Net Charge -1
Average Mass 939.674
Monoisotopic Mass 939.11090
InChI InChI=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
InChIKey QJYNZEYHSMRWBK-NIKIMHBISA-M
SMILES [C@@H]1(COC(=O)C=2C=C(C(=C(C2)O)O)O)[C@@H](OC(C=3C=C(C(=C(C3)O)O)O)=O)[C@H](OC(C=4C=C(C(=C(C4)O)O)O)=O)[C@H]([C@@H](O1)OC(=O)C5=CC(=C(C(=C5)O)[O-])O)OC(=O)C=6C=C(C(=C(C6)O)O)O
Roles Classification
Biological Role(s): human xenobiotic metabolite
Any human metabolite produced by metabolism of a xenobiotic compound in humans.
(via phenolate )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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)
Synonym Source
1,2,3,4,6-pentakis-O-galloyl-β-D-glucose UniProt
Last Modified
24 January 2020