In-Silico Structure Database (LMISSD)

Common Name
PE(14:1(9Z)/14:0)
Systematic Name
1-(9Z-tetradecenoyl)-2-tetradecanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010424
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
633.436957
Formula
C33H64NO8P
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)
FGWIVUFUAVCXMN-HEDIVAJHSA-N
InChi (Click to copy)
InChI=1S/C33H64NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,31H,3-8,10,12-30,34H2,1-2H3,(H,37,38)/b11-9-/t31-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 672.69
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 10.31
Molar Refractivity 176.02