In-Silico Structure Database (LMISSD)

O O O H O O O + N P _ O O O
Common Name
PC(16:0/9:0(9Ke))
Systematic Name
1-hexadecanoyl-2-(9-oxo-nonanoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP20010023
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
649.431872
Formula
C33H64NO9P
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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 glycerophosphocholines [GP2001]

String Representations

InChiKey (Click to copy)
PPTNNIINSOQWCE-WJOKGBTCSA-N
InChi (Click to copy)
InChI=1S/C33H64NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(36)40-29-31(30-42-44(38,39)41-28-26-34(2,3)4)43-33(37)25-22-19-16-17-20-23-27-35/h27,31H,5-26,28-30H2,1-4H3/t31-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCC=O)=O)COC(CCCCCCCCCCCCCCC)=O

References

Reference
Oxidized Phospholipids as Potential Novel Drug Targets. Juha-Pekka Mattila, Karen Sabatini, and Paavo K. J. Kinnunen. Biophysical Journal. Volume 93. Issue 9. Nov 2007, pp. 3105–3112.

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2025674/

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 1
Aromatic Rings 1
Rotatable Bonds 8
Van der Waals Molecular Volume 269.68
Topological Polar Surface Area 107.97
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 2.29
Molar Refractivity 71.49