In-Silico Structure Database (LMISSD)

Common Name
PA(O-20:0/21:0)
Systematic Name
1-eicosyl-2-heneicosanoyl-sn-glycero-3-phosphate
LM ID
LMGP10020066
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
760.634593
Formula
C44H89O7P
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]
Glycerophosphates [GP10]
1-alkyl,2-acylglycerophosphates [GP1002]

String Representations

InChiKey (Click to copy)
UZAGFNXIOZVIBB-VZUYHUTRSA-N
InChi (Click to copy)
InChI=1S/C44H89O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(45)51-43(42-50-52(46,47)48)41-49-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43H,3-42H2,1-2H3,(H2,46,47,48)/t43-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 0
Aromatic Rings 0
Rotatable Bonds 45
Van der Waals Molecular Volume 848.48
Topological Polar Surface Area 102.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 15.98
Molar Refractivity 222.58