In-Silico Structure Database (LMISSD)

Common Name
PA(14:0/20:3(8Z,11Z,14Z))
Systematic Name
1-tetradecanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phosphate
LM ID
LMGP10010102
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
670.457358
Formula
C37H67O8P
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)
DXBFNSRTGBROPM-WAWAFNTHSA-N
InChi (Click to copy)
InChI=1S/C37H67O8P/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/h11,13,16-17,19-20,35H,3-10,12,14-15,18,21-34H2,1-2H3,(H2,40,41,42)/b13-11-,17-16-,20-19-/t35-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 725.61
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 11.82
Molar Refractivity 189.63