In-Silico Structure Database (LMISSD)

Common Name
PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0)
Systematic Name
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-octadecanoyl-sn-glycero-3-phosphate
LM ID
LMGP10010826
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
748.504308
Formula
C43H73O8P
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)
JKFYKLLRXLKEED-QAINBYAMSA-N
InChi (Click to copy)
InChI=1S/C43H73O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,31,33,41H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-30,32,34-40H2,1-2H3,(H2,46,47,48)/b7-5-,13-11-,19-17-,22-21-,27-25-,33-31-/t41-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCCCCC)=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 52
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 821.49
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 13.49
Molar Refractivity 217.05