In-Silico Structure Database (LMISSD)

Common Name
PE(20:0/18:4(6Z,9Z,12Z,15Z))
Systematic Name
1-eicosanoyl-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010114
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
767.546507
Formula
C43H78NO8P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
Diacylglycerophosphoethanolamines [GP0201]

String Representations

InChiKey (Click to copy)
NYRDUZVMRXFKRA-KCHFORSBSA-N
InChi (Click to copy)
InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,26,28,41H,3-5,7,9-11,13,15-17,19-20,22-25,27,29-40,44H2,1-2H3,(H,47,48)/b8-6-,14-12-,21-18-,28-26-/t41-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 0
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 837.77
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 13.54
Molar Refractivity 221.91