Summary

IMPPAT Phytochemical identifier: IMPHY006680

Phytochemical name: trans-Caffeate

Synonymous chemical names:
trans-caffeic acid

External chemical identifiers:
CID:54691412, ChEBI:57770

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Chemical structure information

SMILES:
OC(=O)/C=C/c1ccc(c(c1)O)[O-]

InChI:
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1/b4-2+

InChIKey:
QAIPRVGONGVQAS-DUXPYHPUSA-M

DeepSMILES:
OC=O)/C=C/cccccc6)O))[O-]

Functional groups:
c/C=C/C(=O)O, cO, c[O-]

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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: 0.668

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Chemical structure download