In-Silico Structure Database (LMISSD)

Common Name
PE(16:0/5:0(5Ke))
Systematic Name
1-hexadecanoyl-2-(5-oxo-valeroyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20020030
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
551.322322
Formula
C26H50NO9P
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]

String Representations

InChiKey (Click to copy)
NMWPZVLQFDIILH-XMMPIXPASA-N
InChi (Click to copy)
InChI=1S/C26H50NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(29)33-22-24(36-26(30)18-15-16-20-28)23-35-37(31,32)34-21-19-27/h20,24H,2-19,21-23,27H2,1H3,(H,31,32)/t24-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCC=O)=O)COC(CCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 0
Aromatic Rings 0
Rotatable Bonds 29
Van der Waals Molecular Volume 560.38
Topological Polar Surface Area 151.45
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 10
logP 6.98
Molar Refractivity 144.18