In-Silico Structure Database (LMISSD)

Common Name
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/21:0)
Systematic Name
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-heneicosanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02011156
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
833.593457
Formula
C48H84NO8P
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]
Glycerophosphoethanolamines [GP02]
Diacylglycerophosphoethanolamines [GP0201]

String Representations

InChiKey (Click to copy)
PHVVYVMCBRVWPG-DCYADZLSSA-N
InChi (Click to copy)
InChI=1S/C48H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49)57-48(51)41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,28,30,34,36,46H,3-4,6,8-10,12,14-16,18,20-22,24,26-27,29,31-33,35,37-45,49H2,1-2H3,(H,52,53)/b7-5-,13-11-,19-17-,25-23-,30-28-,36-34-/t46-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCCCCCCC)=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 58
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 918.99
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 15.04
Molar Refractivity 244.80