In-Silico Structure Database (LMISSD)

Common Name
PE(O-16:0/14:0)
Systematic Name
1-hexadecyl-2-tetradecanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02020023
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
649.504642
Formula
C35H72NO7P
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-alkyl,2-acylglycerophosphoethanolamines [GP0202]

String Representations

InChiKey (Click to copy)
KTGKQHOCNSDBAI-UUWRZZSWSA-N
InChi (Click to copy)
InChI=1S/C35H72NO7P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-30-40-32-34(33-42-44(38,39)41-31-29-36)43-35(37)28-26-24-22-20-18-14-12-10-8-6-4-2/h34H,3-33,36H2,1-2H3,(H,38,39)/t34-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 703.78
Topological Polar Surface Area 117.31
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 12.07
Molar Refractivity 185.70