In-Silico Structure Database (LMISSD)

Common Name
PE(15:1(9Z)/17:0)
Systematic Name
1-(9Z-pentadecenoyl)-2-heptadecanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010482
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
689.499557
Formula
C37H72NO8P
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)
DRQCZUGIWQEMDC-KAVVYCDUSA-N
InChi (Click to copy)
InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h12,14,35H,3-11,13,15-34,38H2,1-2H3,(H,41,42)/b14-12-/t35-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 741.89
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 11.87
Molar Refractivity 194.49