Summary

IMPPAT Phytochemical identifier: IMPHY014650

Phytochemical name: p-Coumaroyl-d-threonine

Synonymous chemical names:
p-coumaroyl-d-threonine

External chemical identifiers:
CID:129825864

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Chemical structure information

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

InChI:
InChI=1S/C13H15NO5/c1-8(15)12(13(18)19)14-11(17)7-4-9-2-5-10(16)6-3-9/h2-8,12,15-16H,1H3,(H,14,17)(H,18,19)/b7-4+/t8-,12+/m0/s1

InChIKey:
SISUPOZBRIEIDM-OJOOJGPYSA-N

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

Functional groups:
CC(=O)O, CO, 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 acids and derivatives

NP-Likeness score: 0.494

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Chemical structure download