In-Silico Structure Database (LMISSD)

Common Name
PE(21:0/12:0)
Systematic Name
1-heneicosanoyl-2-dodecanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02011170
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
705.530857
Formula
C38H76NO8P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
Diacylglycerophosphoethanolamines [GP0201]

String Representations

InChiKey (Click to copy)
GLWARPIXOTUGKS-PSXMRANNSA-N
InChi (Click to copy)
InChI=1S/C38H76NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39)47-38(41)31-29-27-25-22-12-10-8-6-4-2/h36H,3-35,39H2,1-2H3,(H,42,43)/t36-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 761.83
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 12.48
Molar Refractivity 199.20