In-Silico Structure Database (LMISSD)

Common Name
PE(16:0/22:6(4Z,7Z,10Z,12E,16Z,19Z)(14OH))
Systematic Name
1-hexadecanoyl-2-(14-HDoHE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20020003
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
779.510122
Formula
C43H74NO9P
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]

String Representations

InChiKey (Click to copy)
HHJJTYMYHYKVOT-LPUIUFANSA-N
InChi (Click to copy)
InChI=1S/C43H74NO9P/c1-3-5-7-9-11-12-13-14-15-19-22-26-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44)53-43(47)35-31-27-23-20-17-16-18-21-25-29-33-40(45)32-28-24-10-8-6-4-2/h6,8,16-17,21,23-25,27-29,33,40-41,45H,3-5,7,9-15,18-20,22,26,30-32,34-39,44H2,1-2H3,(H,48,49)/b8-6-,17-16-,25-21-,27-23-,28-24-,33-29+/t40?,41-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 841.28
Topological Polar Surface Area 154.61
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 12.35
Molar Refractivity 223.62