Summary

IMPPAT Phytochemical identifier: IMPHY008265

Phytochemical name: 3,4-Dihydroxy-trans-cinnamic acid hexacosyl ester

Synonymous chemical names:
hexacosanyl caffeate

External chemical identifiers:
CID:15719485, ZINC:ZINC000085613205

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)O)O

InChI:
InChI=1S/C35H60O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-39-35(38)29-27-32-26-28-33(36)34(37)31-32/h26-29,31,36-37H,2-25,30H2,1H3/b29-27+

InChIKey:
VJDKLMJTJDOWEK-ORIPQNMZSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCOC=O)/C=C/cccccc6)O))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-Likeness score: 0.435

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Chemical structure download