Summary

IMPPAT Phytochemical identifier: IMPHY008967

Phytochemical name: Dioleic acid, diester with glycerol

Synonymous chemical names:
diolein

External chemical identifiers:
CID:6433933, ZINC:ZINC000078980103, SureChEMBL:SCHEMBL17099733

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Chemical structure information

SMILES:
CCCCCCCC/C=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)O

InChI:
InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18+

InChIKey:
DRAWQKGUORNASA-YAFCTCPESA-N

DeepSMILES:
CCCCCCCC/C=CCCCCCCCC=O)OCCCOC=O)CCCCCCC/C=C/CCCCCCCC))))))))))))))))))))O

Functional groups:
C/C=C/C, C/C=CC, CO, 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: Diradylglycerols

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Glycerolipids

NP Classifier Class: Triacylglycerols

NP-Likeness score: 0.501

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Chemical structure download