In-Silico Structure Database (LMISSD)

Common Name
PG(20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-eicosanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010861
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
850.572388
Formula
C48H83O10P
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)
OHNXAEIYQKANNT-QPMORLFYSA-N
InChi (Click to copy)
InChI=1S/C48H83O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,34,36,45-46,49-50H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-33,35,37-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,19-17-,24-22-,30-28-,36-34-/t45-,46+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 925.57
Topological Polar Surface Area 148.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 14.33
Molar Refractivity 244.74