In-Silico Structure Database (LMISSD)

Common Name
PG(12:0/20:1(11Z))
Systematic Name
1-dodecanoyl-2-(11Z-eicosenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010059
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
720.494138
Formula
C38H73O10P
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)
VZQSNWLCZJBTHV-XZPRYJARSA-N
InChi (Click to copy)
InChI=1S/C38H73O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-38(42)48-36(34-47-49(43,44)46-32-35(40)31-39)33-45-37(41)29-27-25-23-21-12-10-8-6-4-2/h15-16,35-36,39-40H,3-14,17-34H2,1-2H3,(H,43,44)/b16-15-/t35-,36+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 765.77
Topological Polar Surface Area 148.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 11.55
Molar Refractivity 199.04