Summary

IMPPAT Phytochemical identifier: IMPHY014329

Phytochemical name: p-Coumaroyl-d-alanine

Synonymous chemical names:
p-coumaroyl-d-alanine

External chemical identifiers:
CID:15160196, SureChEMBL:SCHEMBL1559044

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Chemical structure information

SMILES:
O=C(N[C@@H](C(=O)O)C)/C=C/c1ccc(cc1)O

InChI:
InChI=1S/C12H13NO4/c1-8(12(16)17)13-11(15)7-4-9-2-5-10(14)6-3-9/h2-8,14H,1H3,(H,13,15)(H,16,17)/b7-4+/t8-/m1/s1

InChIKey:
MGHQKUMJBPRMPS-RXLGXGPVSA-N

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

Functional groups:
CC(=O)O, c/C=C/C(=O)NC, 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: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP Classifier Biosynthetic pathway: Amino acids and Peptides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acid amides

NP-Likeness score: 0.144

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Chemical structure download