In-Silico Structure Database (LMISSD)

Common Name
PG(16:1(9Z)/12:0)
Systematic Name
1-(9Z-hexadecenoyl)-2-dodecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010201
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
664.431538
Formula
C34H65O10P
Predict MS/MS spectrum (Neg. Mode)
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]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]

String Representations

InChiKey (Click to copy)
JJFSTAGYXORCOG-BGCJVFQUSA-N
InChi (Click to copy)
InChI=1S/C34H65O10P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-17-12-10-8-6-4-2/h13-14,31-32,35-36H,3-12,15-30H2,1-2H3,(H,39,40)/b14-13-/t31-,32+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCC)=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 696.57
Topological Polar Surface Area 148.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 9.99
Molar Refractivity 180.57