In-Silico Structure Database (LMISSD)

Common Name
PG(18:1(9Z)/7:1(5E)(4Ke,7Ke))
Systematic Name
1-(9Z-octadecenoyl)-2-(4,7-dioxo-5E-heptenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP20060025
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
648.327468
Formula
C31H53O12P
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 glycerophosphoglycerols [GP2006]

String Representations

InChiKey (Click to copy)
VVKHIYCJYDDCAO-RDBNESAMSA-N
InChi (Click to copy)
InChI=1S/C31H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30(36)40-25-29(26-42-44(38,39)41-24-28(35)23-33)43-31(37)21-20-27(34)18-17-22-32/h9-10,17-18,22,28-29,33,35H,2-8,11-16,19-21,23-26H2,1H3,(H,38,39)/b10-9-,18-17+/t28-,29+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCC(=O)/C=C/C=O)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 654.33
Topological Polar Surface Area 182.96
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 12
logP 6.95
Molar Refractivity 167.40