In-Silico Structure Database (LMISSD)

Common Name
PE(P-16:0/16:1(9Z))
Systematic Name
1-(1Z-hexadecenyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02030014
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
673.504642
Formula
C37H72NO7P
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]
1-(1Z-alkenyl),2-acylglycerophosphoethanolamines [GP0203]

String Representations

InChiKey (Click to copy)
QXSTVVHZCWJIBU-LSHIAAAISA-N
InChi (Click to copy)
InChI=1S/C37H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-42-34-36(35-44-46(40,41)43-33-31-38)45-37(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,29,32,36H,3-13,15,17-28,30-31,33-35,38H2,1-2H3,(H,40,41)/b16-14-,32-29-/t36-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\CCCCCC)=O)CO/C=C\CCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 733.10
Topological Polar Surface Area 117.31
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 12.47
Molar Refractivity 194.00