Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018221

Phytochemical name: 2-(Acetyloxy)-1-[(acetyloxy)methyl]ethyl (9E,12E,15E)-9,12,15-octadecatrienoate

Synonymous chemical names:
2-(Acetyloxy)-1-[(acetyloxy)methyl]ethyl (9E,12E,15E)-9,12,15-octadecatrienoate

External chemical identifiers:
CID:CID_5363243

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Chemical structure information

SMILES:
CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC(COC(=O)C)COC(=O)C

InChI:
InChI=1S/C25H40O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-24(20-29-22(2)26)21-30-23(3)27/h5-6,8-9,11-12,24H,4,7,10,13-21H2,1-3H3/b6-5+,9-8+,12-11+

InChIKey:
KCUFGMLEGCVQBD-XSHSMGBESA-N

DeepSMILES:
CC/C=C/C/C=C/C/C=C/CCCCCCCC=O)OCCOC=O)C))))COC=O)C

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-Likeness score: 1.244

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Chemical structure download