In-Silico Structure Database (LMISSD)

Common Name
PG(18:1(9Z)/9:0(9Ke))
Systematic Name
1-(9Z-octadecenoyl)-2-(9-oxo-nonanoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP20060023
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
664.395153
Formula
C33H61O11P
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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 glycerophosphoglycerols [GP2006]

String Representations

InChiKey (Click to copy)
ODIDLOHVXQFDGW-DGEKRMNSSA-N
InChi (Click to copy)
InChI=1S/C33H61O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-32(37)41-28-31(29-43-45(39,40)42-27-30(36)26-35)44-33(38)24-21-18-15-16-19-22-25-34/h9-10,25,30-31,35-36H,2-8,11-24,26-29H2,1H3,(H,39,40)/b10-9-/t30-,31+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCC=O)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 685.42
Topological Polar Surface Area 165.89
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 11
logP 8.78
Molar Refractivity 176.34