In-Silico Structure Database (LMISSD)

Common Name
PE(P-18:0/16:1(9Z))
Systematic Name
1-(1Z-octadecenyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02030041
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
701.535942
Formula
C39H76NO7P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
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Main

Classification

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

String Representations

InChiKey (Click to copy)
NHHCZYWVBRHSSB-KHOLRTNESA-N
InChi (Click to copy)
InChI=1S/C39H76NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16,31,34,38H,3-13,15,17-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b16-14-,34-31-/t38-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\CCCCCC)=O)CO/C=C\CCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 767.70
Topological Polar Surface Area 117.31
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 13.25
Molar Refractivity 203.24