In-Silico Structure Database (LMISSD)

Common Name
PS(16:0/9:0(9Ke))
Systematic Name
1-hexadecanoyl-2-(9-oxo-nonanoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP20040013
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
651.374752
Formula
C31H58NO11P
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 glycerophosphoserines [GP2004]

String Representations

InChiKey (Click to copy)
ILIOKFZPBZGAOL-IZLXSDGUSA-N
InChi (Click to copy)
InChI=1S/C31H58NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-29(34)40-24-27(25-41-44(38,39)42-26-28(32)31(36)37)43-30(35)22-19-16-13-14-17-20-23-33/h23,27-28H,2-22,24-26,32H2,1H3,(H,36,37)(H,38,39)/t27-,28+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCC=O)=O)COC(CCCCCCCCCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 661.82
Topological Polar Surface Area 188.75
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 12
logP 8.00
Molar Refractivity 169.23