Summary

IMPPAT Phytochemical identifier: IMPHY014448

Phytochemical name: Panaquinquecol 6

Synonymous chemical names:
pq-6

External chemical identifiers:
CID:57489663, ChEBI:174325

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Chemical structure information

SMILES:
CC(=O)OC(C#CC#CC(C=C)O)C1OC1CCCCCCC

InChI:
InChI=1S/C19H26O4/c1-4-6-7-8-9-13-18-19(23-18)17(22-15(3)20)14-11-10-12-16(21)5-2/h5,16-19,21H,2,4,6-9,13H2,1,3H3

InChIKey:
GWHBQXMCXHWXBO-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCC#CC#CCC=C))O))))))COC3CCCCCCC

Functional groups:
C=CC, CC#CC#CC, CC1OC1C, CO, 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: Fatty alcohol esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 2.13

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Chemical structure download