In-Silico Structure Database (LMISSD)

Common Name
PG(13:0/13:0)
Systematic Name
1-2-di-tridecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010975
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
638.415888
Formula
C32H63O10P
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)
WIBSMIBUMXYXSW-XZWHSSHBSA-N
InChi (Click to copy)
InChI=1S/C32H63O10P/c1-3-5-7-9-11-13-15-17-19-21-23-31(35)39-27-30(28-41-43(37,38)40-26-29(34)25-33)42-32(36)24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33-34H,3-28H2,1-2H3,(H,37,38)/t29-,30+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCCC)=O)COC(CCCCCCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 664.61
Topological Polar Surface Area 148.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 9.43
Molar Refractivity 171.43