In-Silico Structure Database (LMISSD)

Common Name
PE(P-20:0/15:1(9Z))
Systematic Name
1-(1Z-eicosenyl)-2-(9Z-pentadecenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02030067
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
715.551592
Formula
C40H78NO7P
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)
ZEOWZHSDFBNFEO-UOXZRIBCSA-N
InChi (Click to copy)
InChI=1S/C40H78NO7P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41)48-40(42)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h12,14,32,35,39H,3-11,13,15-31,33-34,36-38,41H2,1-2H3,(H,43,44)/b14-12-,35-32-/t39-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\CCCCC)=O)CO/C=C\CCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 785.00
Topological Polar Surface Area 117.31
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 13.64
Molar Refractivity 207.85