In-Silico Structure Database (LMISSD)

Common Name
PG(14:1(9Z)/14:0)
Systematic Name
1-(9Z-tetradecenoyl)-2-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010111
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
664.431538
Formula
C34H65O10P
Predict MS/MS spectrum (Neg. Mode)
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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)
QVVGHZSFBWIYTR-NVAOOZJESA-N
InChi (Click to copy)
InChI=1S/C34H65O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,31-32,35-36H,3-8,10,12-30H2,1-2H3,(H,39,40)/b11-9-/t31-,32+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCC)=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