Summary

IMPPAT Phytochemical identifier: IMPHY001097

Phytochemical name: Malvalic acid

Synonymous chemical names:
malvalic (8,9-methylene-8-heptadecenoic) acid, malvalic acid, malvalic-acid

External chemical identifiers:
CID:10416, ChEBI:6673, FDASRS:02AJQ7VS2H, SureChEMBL:SCHEMBL25251

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Chemical structure information

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

InChI:
InChI=1S/C18H32O2/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(19)20/h2-15H2,1H3,(H,19,20)

InChIKey:
HPSSZFFAYWBIPY-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCC=CC3)CCCCCCC=O)O

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

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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 acids and conjugates

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Carbocyclic fatty acids

NP-Likeness score: 0.77

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Chemical structure download