In-Silico Structure Database (LMISSD)

Common Name
PE(20:3(8Z,11Z,14Z)/12:0)
Systematic Name
1-(8Z,11Z,14Z-eicosatrienoyl)-2-dodecanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010902
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
685.468257
Formula
C37H68NO8P
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)
XHZCVJOEDIGJKT-HHJFGUBLSA-N
InChi (Click to copy)
InChI=1S/C37H68NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-21-12-10-8-6-4-2/h11,13,15-16,18-19,35H,3-10,12,14,17,20-34,38H2,1-2H3,(H,41,42)/b13-11-,16-15-,19-18-/t35-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 0
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 736.61
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 11.42
Molar Refractivity 194.30