In-Silico Structure Database (LMISSD)

Common Name
PE(22:2(13Z,16Z)/16:1(9Z))
Systematic Name
1-(13Z,16Z-docosadienoyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02011078
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
769.562157
Formula
C43H80NO8P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
Diacylglycerophosphoethanolamines [GP0201]

String Representations

InChiKey (Click to copy)
QVVFIWQYPHAMBR-JKJMWZRXSA-N
InChi (Click to copy)
InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,41H,3-10,12,15,19-40,44H2,1-2H3,(H,47,48)/b13-11-,16-14-,18-17-/t41-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\CCCCCC)=O)COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 0
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 840.41
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 13.76
Molar Refractivity 222.00