In-Silico Structure Database (LMISSD)

Common Name
PA(13:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-tridecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphate
LM ID
LMGP10010090
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
678.426058
Formula
C38H63O8P
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)
PXAYRWQRVAJZIB-GCTGPZEFSA-N
InChi (Click to copy)
InChI=1S/C38H63O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,27,29,36H,3-4,6,8-10,12,14-15,18,21,24-26,28,30-35H2,1-2H3,(H2,41,42,43)/b7-5-,13-11-,17-16-,20-19-,23-22-,29-27-/t36-/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(CCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 0
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 734.99
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 11.54
Molar Refractivity 193.96