In-Silico Structure Database (LMISSD)

Common Name
PA(14:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-tetradecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphate
LM ID
LMGP10010922
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
692.441708
Formula
C39H65O8P
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]
Glycerophosphates [GP10]
Diacylglycerophosphates [GP1001]

String Representations

InChiKey (Click to copy)
HRZDVIIWLMGGJI-CEKAUKHESA-N
InChi (Click to copy)
InChI=1S/C39H65O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)44)35-45-38(40)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24,28,30,37H,3-4,6,8-10,12,14-15,18,21,23,25-27,29,31-36H2,1-2H3,(H2,42,43,44)/b7-5-,13-11-,17-16-,20-19-,24-22-,30-28-/t37-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 752.29
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 11.93
Molar Refractivity 198.58