Summary

IMPPAT Phytochemical identifier: IMPHY006185

Phytochemical name: Hexadecyl ferulate

Synonymous chemical names:
hexadecyl ester-3-(hydroxy-3-methoxyphenyl)-2-propenoic acid

External chemical identifiers:
CID:6440079, ChEMBL:CHEMBL4060370, SureChEMBL:SCHEMBL8100540

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)OC)O

InChI:
InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-26(28)20-18-23-17-19-24(27)25(22-23)29-2/h17-20,22,27H,3-16,21H2,1-2H3/b20-18+

InChIKey:
ZISDTRGMDDVTKY-CZIZESTLSA-N

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

Functional groups:
c/C=C/C(=O)OC, cO, cOC

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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: 0.506

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Chemical structure download