Summary

IMPPAT Phytochemical identifier: IMPHY008086

Phytochemical name: Ginsenoyne A linoleate

Synonymous chemical names:
ginsenoyne a linoleate

External chemical identifiers:
CID:131753066, ChEBI:171689

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Chemical structure information

SMILES:
CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC(C#CC#CCC1OC1CCCCCC=C)C=C

InChI:
InChI=1S/C35H52O3/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/h5-6,12-13,15-16,32-34H,2-4,7-11,14,17-22,25,27,29-31H2,1H3/b13-12+,16-15+

InChIKey:
BFPKTKVUPNVZLI-XUPYMNJSSA-N

DeepSMILES:
CCCCC/C=C/C/C=C/CCCCCCCC=O)OCC#CC#CCCOC3CCCCCC=C)))))))))))))))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-Likeness score: 1.794

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Chemical structure download