Summary

IMPPAT Phytochemical identifier: IMPHY006188

Phytochemical name: Caftaric acid

Synonymous chemical names:
caftaric acid

External chemical identifiers:
CID:6440397, ChEMBL:CHEMBL558557, ChEBI:174975, ZINC:ZINC000002389524, FDASRS:WCV7W3174L, SureChEMBL:SCHEMBL16426394, MolPort-016-638-371

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Chemical structure information

SMILES:
O=C(O[C@H]([C@H](C(=O)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O

InChI:
InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m1/s1

InChIKey:
SWGKAHCIOQPKFW-JTNORFRNSA-N

DeepSMILES:
O=CO[C@H][C@H]C=O)O))O))C=O)O))))/C=C/cccccc6)O))O

Functional groups:
CC(=O)O, CO, c/C=C/C(=O)OC, 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: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.355

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Chemical structure download