In-Silico Structure Database (LMISSD)

Common Name
PE(P-16:0/17:2(9Z,12Z))
Systematic Name
1-(1Z-hexadecenyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02030017
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
685.504642
Formula
C38H72NO7P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
1-(1Z-alkenyl),2-acylglycerophosphoethanolamines [GP0203]

String Representations

InChiKey (Click to copy)
AYUJKXIJCWGKJO-IDPOGNRSSA-N
InChi (Click to copy)
InChI=1S/C38H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(40)46-37(36-45-47(41,42)44-34-32-39)35-43-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,30,33,37H,3-8,10,12-14,16,18-29,31-32,34-36,39H2,1-2H3,(H,41,42)/b11-9-,17-15-,33-30-/t37-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)CO/C=C\CCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 747.76
Topological Polar Surface Area 117.31
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 12.63
Molar Refractivity 198.53