Summary

IMPPAT Phytochemical identifier: IMPHY006746

Phytochemical name: 8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate

Synonymous chemical names:
panaxydol linoleate

External chemical identifiers:
CID:131753067

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Chemical structure information

SMILES:
CCCCCCCC1OC1CC#CC#CC(OC(=O)CCCCCCC/C=C/C/C=C/CCCCC)C=C

InChI:
InChI=1S/C35H54O3/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-22-27-31-35(36)37-32(6-3)28-24-23-26-30-34-33(38-34)29-25-21-10-8-5-2/h6,12-13,15-16,32-34H,3-5,7-11,14,17-22,25,27,29-31H2,1-2H3/b13-12+,16-15+

InChIKey:
MGQITZGZKLABCX-XUPYMNJSSA-N

DeepSMILES:
CCCCCCCCOC3CC#CC#CCOC=O)CCCCCCC/C=C/C/C=C/CCCCC)))))))))))))))))))C=C

Functional groups:
C/C=C/C, C=CC, CC#CC#CC, CC1OC1C, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CO1

Scaffold Graph/Node level:
C1CO1

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: Lineolic acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Oxygenated hydrocarbons

NP-Likeness score: 1.74

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Chemical structure download