In-Silico Structure Database (LMISSD)

Common Name
PE(P-16:0/12:0)
Systematic Name
1-(1Z-hexadecenyl)-2-dodecanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02030007
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
619.457692
Formula
C33H66NO7P
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)
XVUVOVJNJMWWIF-PRKNVFMNSA-N
InChi (Click to copy)
InChI=1S/C33H66NO7P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-28-38-30-32(31-40-42(36,37)39-29-27-34)41-33(35)26-24-22-20-18-12-10-8-6-4-2/h25,28,32H,3-24,26-27,29-31,34H2,1-2H3,(H,36,37)/b28-25-/t32-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 666.54
Topological Polar Surface Area 117.31
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 11.13
Molar Refractivity 175.63