In-Silico Structure Database (LMISSD)

Common Name
PA(14:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name
1-(9Z-tetradecenoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phosphate
LM ID
LMGP10010130
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
664.410408
Formula
C37H61O8P
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)
AYORAHOXSINTAG-WNPHKXSUSA-N
InChi (Click to copy)
InChI=1S/C37H61O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,24,26,35H,3-4,6,8-9,14-15,18,21-23,25,27-34H2,1-2H3,(H2,40,41,42)/b7-5-,12-10-,13-11-,17-16-,20-19-,26-24-/t35-/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\CCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 0
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 717.69
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 11.15
Molar Refractivity 189.35