Summary

IMPPAT Phytochemical identifier: IMPHY007266

Phytochemical name: (2S,3R)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid

Synonymous chemical names:
piscidic acid

External chemical identifiers:
CID:6710641, ChEMBL:CHEMBL3039078

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Chemical structure information

SMILES:
OC(=O)[C@@H]([C@](C(=O)O)(Cc1ccc(cc1)O)O)O

InChI:
InChI=1S/C11H12O7/c12-7-3-1-6(2-4-7)5-11(18,10(16)17)8(13)9(14)15/h1-4,8,12-13,18H,5H2,(H,14,15)(H,16,17)/t8-,11-/m0/s1

InChIKey:
TUODPMGCCJSJRH-KWQFWETISA-N

DeepSMILES:
OC=O)[C@@H][C@]C=O)O))Ccccccc6))O))))))O))O

Functional groups:
CC(=O)O, CO, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Phenylpropanoic acids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.256

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Chemical structure download