Summary

IMPPAT Phytochemical identifier: IMPHY003560

Phytochemical name: Tripetroselinin

Synonymous chemical names:
tripetroselinin

External chemical identifiers:
CID:5810914, ZINC:ZINC000085811086

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Chemical structure information

SMILES:
CCCCCCCCCCC/C=C/CCCCC(=O)OC(COC(=O)CCCC/C=C/CCCCCCCCCCC)COC(=O)CCCC/C=C/CCCCCCCCCCC

InChI:
InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h34-39,54H,4-33,40-53H2,1-3H3/b37-34+,38-35+,39-36+

InChIKey:
SEMJUQWPYRYUOY-GMHCBVOVSA-N

DeepSMILES:
CCCCCCCCCCC/C=C/CCCCC=O)OCCOC=O)CCCC/C=C/CCCCCCCCCCC))))))))))))))))))))COC=O)CCCC/C=C/CCCCCCCCCCC

Functional groups:
C/C=C/C, COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Glycerolipids

ClassyFire Subclass: Triradylcglycerols

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Glycerolipids

NP Classifier Class: Triacylglycerols

NP-Likeness score: 0.376

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Chemical structure download