Summary

IMPPAT Phytochemical identifier: IMPHY012804

Phytochemical name: Eicosanyl caffeate

Synonymous chemical names:
eicosanyl caffeate

External chemical identifiers:
CID:5320238, ZINC:ZINC000085613199

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Chemical structure information

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

InChI:
InChI=1S/C29H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33-29(32)23-21-26-20-22-27(30)28(31)25-26/h20-23,25,30-31H,2-19,24H2,1H3/b23-21+

InChIKey:
LTSJTDDQUOUKJT-XTQSDGFTSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCCCCOC=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: 0.514

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Chemical structure download