In-Silico Structure Database (LMISSD)

Common Name
PA(18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name
1-(9Z,12Z,15Z-octadecatrienoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phosphate
LM ID
LMGP10010416
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
716.441708
Formula
C41H65O8P
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)
JRYUOXHVQSVURC-CBWGZERYSA-N
InChi (Click to copy)
InChI=1S/C41H65O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,24,28,30,39H,3-4,9-10,15-16,20,23,25-27,29,31-38H2,1-2H3,(H2,44,45,46)/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-,24-22-,30-28-/t39-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 781.61
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 12.26
Molar Refractivity 207.63