In-Silico Structure Database (LMISSD)

Common Name
PG(14:1(9Z)/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-(9Z-tetradecenoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010137
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
768.494138
Formula
C42H73O10P
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)
KIKZMPYUVLGQJZ-DKAMBCLFSA-N
InChi (Click to copy)
InChI=1S/C42H73O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-14-12-10-8-6-4-2/h10-13,16-17,19-20,22,24,39-40,43-44H,3-9,14-15,18,21,23,25-38H2,1-2H3,(H,47,48)/b12-10-,13-11-,17-16-,20-19-,24-22-/t39-,40+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 824.41
Topological Polar Surface Area 148.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 12.21
Molar Refractivity 217.13