In-Silico Structure Database (LMISSD)

Common Name
PE(16:1(9Z)/13:0)
Systematic Name
1-(9Z-hexadecenoyl)-2-tridecanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010515
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
647.452607
Formula
C34H66NO8P
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]
Diacylglycerophosphoethanolamines [GP0201]

String Representations

InChiKey (Click to copy)
IZFADAPPGLBTEM-RGOCUGCRSA-N
InChi (Click to copy)
InChI=1S/C34H66NO8P/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-33(36)40-30-32(31-42-44(38,39)41-29-28-35)43-34(37)27-25-23-21-18-14-12-10-8-6-4-2/h13,15,32H,3-12,14,16-31,35H2,1-2H3,(H,38,39)/b15-13-/t32-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 689.99
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 10.70
Molar Refractivity 180.64