In-Silico Structure Database (LMISSD)

Common Name
PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/17:2(9Z,12Z))
Systematic Name
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphate
LM ID
LMGP10010825
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
730.457358
Formula
C42H67O8P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphates [GP10]
Diacylglycerophosphates [GP1001]

String Representations

InChiKey (Click to copy)
CDGFCKOZHJOQCK-DFDNPKMOSA-N
InChi (Click to copy)
InChI=1S/C42H67O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-41(43)48-38-40(39-49-51(45,46)47)50-42(44)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21-22,25-26,30,32,40H,3-4,6,8-9,14-15,20,23-24,27-29,31,33-39H2,1-2H3,(H2,45,46,47)/b7-5-,12-10-,13-11-,18-16-,19-17-,22-21-,26-25-,32-30-/t40-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 798.91
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 12.65
Molar Refractivity 212.24