Summary

IMPPAT Phytochemical identifier: IMPHY014246

Phytochemical name: Sterculynic acid

Synonymous chemical names:
8,9-methyleneoctadec-8-en-17-ynoic acid

External chemical identifiers:
CID:12443009, ChEBI:26757, ZINC:ZINC000014715605

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Chemical structure information

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

InChI:
InChI=1S/C19H30O2/c1-2-3-4-5-6-7-10-13-17-16-18(17)14-11-8-9-12-15-19(20)21/h1H,3-16H2,(H,20,21)

InChIKey:
CUWBJXSLCSBCIA-UHFFFAOYSA-N

DeepSMILES:
C#CCCCCCCCC=CC3)CCCCCCC=O)O

Functional groups:
C#CC, 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-Likeness score: 0.74

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Chemical structure download