In-Silico Structure Database (LMISSD)

Common Name
PE(17:1(9Z)/16:0)
Systematic Name
1-(9Z-heptadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010567
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
703.515207
Formula
C38H74NO8P
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)
STZSQXAKBIOPFK-HZVSPZAISA-N
InChi (Click to copy)
InChI=1S/C38H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39)47-38(41)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h15,17,36H,3-14,16,18-35,39H2,1-2H3,(H,42,43)/b17-15-/t36-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 759.19
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 9
logP 12.26
Molar Refractivity 199.10