Summary

IMPPAT Phytochemical identifier: IMPHY009826

Phytochemical name: 1-(11Z-icosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine

Synonymous chemical names:
phosphatidyl ethanolamine, phosphatidylethanolamine

External chemical identifiers:
CID:102515444, ChEBI:171353, ZINC:ZINC000085582301

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Chemical structure information

SMILES:
CCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)COP(=O)(OCC[NH3+])[O-]

InChI:
InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21,41H,3-11,13,15-16,20,22-40,44H2,1-2H3,(H,47,48)/b14-12-,19-17-,21-18-/t41-/m1/s1

InChIKey:
MHGHFPQRNCAGQZ-IHDWCTMISA-N

DeepSMILES:
CCCCCCCC/C=CCCCCCCCCCC=O)OC[C@@H]OC=O)CCCCCCC/C=CC/C=CCCCCC)))))))))))))))))))COP=O)OCC[NH3+]))))[O-]

Functional groups:
C/C=CC, CC(=O)OC, COC(C)=O, COP(=O)([O-])OC, C[NH3+]

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Glycerophospholipids

ClassyFire Subclass: Glycerophosphoethanolamines

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Glycerophospholipids

NP Classifier Class: Glycerophosphocholines

NP-Likeness score: 0.589

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Chemical structure download