Summary

IMPPAT Phytochemical identifier: IMPHY014072

Phytochemical name: 2,3-dihydroxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Synonymous chemical names:
1-o-trans-p-coumaroyl glycerol

External chemical identifiers:
CID:5319874

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Chemical structure information

SMILES:
OCC(COC(=O)/C=C/c1ccc(cc1)O)O

InChI:
InChI=1S/C12H14O5/c13-7-11(15)8-17-12(16)6-3-9-1-4-10(14)5-2-9/h1-6,11,13-15H,7-8H2/b6-3+

InChIKey:
YUQSZTOOHLGKGG-ZZXKWVIFSA-N

DeepSMILES:
OCCCOC=O)/C=C/cccccc6))O))))))))))O

Functional groups:
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: 1.244

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Chemical structure download