Summary

IMPPAT Phytochemical identifier: IMPHY012332

Phytochemical name: [(5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

Synonymous chemical names:
1,2,6-tri-0-galloyl-beta-d-glucose, 1,2,6-tri-o-galloyl-beta-glucopyranose, 1,2,6-tri-o-galloyl-β-d-glucose

External chemical identifiers:
CID:124024

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Chemical structure information

SMILES:
O=C(c1cc(O)c(c(c1)O)O)OC1C(COC(=O)c2cc(O)c(c(c2)O)O)O[C@H](C1(O)COC(=O)c1cc(O)c(c(c1)O)O)O

InChI:
InChI=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/t18?,22?,26-,27?/m1/s1

InChIKey:
KCQFLGUEZXYOER-IPKUFKRGSA-N

DeepSMILES:
O=CcccO)ccc6)O))O)))))OCCCOC=O)cccO)ccc6)O))O))))))))O[C@H]C5O)COC=O)cccO)ccc6)O))O)))))))))O

Functional groups:
CO, CO[C@H](C)O, cC(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC1COC(COC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1COC(COC(O)C2CCCCC2)C1OC(O)C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCC(CCC(C)C2CCCCC2)C1CC(C)C1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins

NP-Likeness score: 0.956

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Chemical structure download