In-Silico Structure Database (LMISSD)

Common Name
PG(12:0/18:2(9Z,12Z))
Systematic Name
1-dodecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010053
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
690.447188
Formula
C36H67O10P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]

String Representations

InChiKey (Click to copy)
HPIQAIPIDJMKFG-FPAGBUMKSA-N
InChi (Click to copy)
InChI=1S/C36H67O10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-36(40)46-34(32-45-47(41,42)44-30-33(38)29-37)31-43-35(39)27-25-23-21-19-12-10-8-6-4-2/h11,13,15-16,33-34,37-38H,3-10,12,14,17-32H2,1-2H3,(H,41,42)/b13-11-,16-15-/t33-,34+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 0
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 728.53
Topological Polar Surface Area 148.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 10.55
Molar Refractivity 189.71