Summary

IMPPAT Phytochemical identifier: IMPHY008398

Phytochemical name: Methyl malvalate

Synonymous chemical names:
methyl malvalate

External chemical identifiers:
CID:283632, ZINC:ZINC000086025174, FDASRS:24Q1U8VL1G

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Chemical structure information

SMILES:
CCCCCCCCC1=C(C1)CCCCCCC(=O)OC

InChI:
InChI=1S/C19H34O2/c1-3-4-5-6-7-10-13-17-16-18(17)14-11-8-9-12-15-19(20)21-2/h3-16H2,1-2H3

InChIKey:
GYLXZHKHPYLEIF-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCC=CC3)CCCCCCC=O)OC

Functional groups:
CC1=C(C)C1, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC1

Scaffold Graph/Node level:
C1CC1

Scaffold Graph level:
C1CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Carbocyclic fatty acids

NP-Likeness score: 0.632

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Chemical structure download