Summary

IMPPAT Phytochemical identifier: IMPHY000731

Phytochemical name: 5-Galloylshikimic acid

Synonymous chemical names:
3-o-galloylshikimic acid

External chemical identifiers:
CID:460897, ChEMBL:CHEMBL289369, ZINC:ZINC000006524391, FDASRS:9XEH2JM56J, MolPort-005-945-490

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Chemical structure information

SMILES:
O[C@@H]1C=C(C[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)C(=O)O

InChI:
InChI=1S/C14H14O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-3,9-10,12,15-19H,4H2,(H,20,21)/t9-,10-,12-/m1/s1

InChIKey:
NTNQTAISNHFKRA-CKYFFXLPSA-N

DeepSMILES:
O[C@@H]C=CC[C@H][C@@H]6O))OC=O)cccO)ccc6)O))O)))))))))C=O)O

Functional groups:
CC(=CC)C(=O)O, CO, cC(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC=CCC1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCCCC1)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: Simple phenolic acids

NP-Likeness score: 1.869

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Chemical structure download