Summary

IMPPAT Phytochemical identifier: IMPHY014359

Phytochemical name: 4-Hydroxycinnamic acid hexadecyl ester

Synonymous chemical names:
hexadecyl p-coumarate

External chemical identifiers:
CID:20815819, SureChEMBL:SCHEMBL6397875

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(cc1)O

InChI:
InChI=1S/C25H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-28-25(27)21-18-23-16-19-24(26)20-17-23/h16-21,26H,2-15,22H2,1H3/b21-18+

InChIKey:
UYRIBRFIGLHCHE-DYTRJAOYSA-N

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

Functional groups:
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-Likeness score: 0.445

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Chemical structure download