In-Silico Structure Database (LMISSD)

Common Name
PE(P-20:0/12:0)
Systematic Name
1-(1Z-eicosenyl)-2-dodecanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02030062
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
675.520292
Formula
C37H74NO7P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
1-(1Z-alkenyl),2-acylglycerophosphoethanolamines [GP0203]

String Representations

InChiKey (Click to copy)
OERNJNSNBQQRMS-PXOIRPRXSA-N
InChi (Click to copy)
InChI=1S/C37H74NO7P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-32-42-34-36(35-44-46(40,41)43-33-31-38)45-37(39)30-28-26-24-22-12-10-8-6-4-2/h29,32,36H,3-28,30-31,33-35,38H2,1-2H3,(H,40,41)/b32-29-/t36-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 735.74
Topological Polar Surface Area 117.31
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 12.69
Molar Refractivity 194.10