In-Silico Structure Database (LMISSD)

Common Name
PE(17:0/14:1(9Z))
Systematic Name
1-heptadecanoyl-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010005
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
675.483907
Formula
C36H70NO8P
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]
Diacylglycerophosphoethanolamines [GP0201]

String Representations

InChiKey (Click to copy)
QWRIURIVRIHUFS-PEDHGXIFSA-N
InChi (Click to copy)
InChI=1S/C36H70NO8P/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37)45-36(39)29-27-25-23-21-18-14-12-10-8-6-4-2/h10,12,34H,3-9,11,13-33,37H2,1-2H3,(H,40,41)/b12-10-/t34-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 724.59
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 11.48
Molar Refractivity 189.87