In-Silico Structure Database (LMISSD)

Common Name
PC(16:0/9:0(9OH,9Ke))
Systematic Name
1-hexadecanoyl-2-azeloyl-sn-glycero-3-phosphocholine
LM ID
LMGP20010007
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
665.426787
Formula
C33H64NO10P
Download as...
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]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]

String Representations

InChiKey (Click to copy)
GHQQYDSARXURNG-SSEXGKCCSA-N
InChi (Click to copy)
InChI=1S/C33H64NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(37)41-28-30(29-43-45(39,40)42-27-26-34(2,3)4)44-33(38)25-22-19-16-17-20-23-31(35)36/h30H,5-29H2,1-4H3,(H-,35,36,39,40)/t30-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCC(=O)O)=O)COC(CCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 690.27
Topological Polar Surface Area 148.49
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 11
logP 8.37
Molar Refractivity 175.99