In-Silico Structure Database (LMISSD)

Common Name
PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z))
Systematic Name
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phosphate
LM ID
LMGP10010836
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
772.504308
Formula
C45H73O8P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
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Main

Classification

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

String Representations

InChiKey (Click to copy)
BOVUXCBMKRBNTF-XLHUNIRHSA-N
InChi (Click to copy)
InChI=1S/C45H73O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24,27,29,33,35,43H,3-4,6,8-10,15-16,21,23,25-26,28,30-32,34,36-42H2,1-2H3,(H2,48,49,50)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,29-27-,35-33-/t43-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=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 54
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 850.81
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 13.82
Molar Refractivity 226.09