Summary

IMPPAT Phytochemical identifier: IMPHY010892

Phytochemical name: 3-(3,4-Dihydroxyphenyl)propenoic acid triacontyl ester

Synonymous chemical names:
triacontanyl caffeate

External chemical identifiers:
CID:15719486, SureChEMBL:SCHEMBL1427294

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Chemical structure information

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

InChI:
InChI=1S/C39H68O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-34-43-39(42)33-31-36-30-32-37(40)38(41)35-36/h30-33,35,40-41H,2-29,34H2,1H3/b33-31+

InChIKey:
QTBGQPUZOKCZJO-QOSDPKFLSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC=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: 0.395

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Chemical structure download