In-Silico Structure Database (LMISSD)

Common Name
PE(16:0/17:1(9Z))
Systematic Name
1-hexadecanoyl-2-(9Z-heptadecenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02011226
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)
CBDUTJYWWDMHBN-HZVSPZAISA-N
InChi (Click to copy)
InChI=1S/C38H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39)34-44-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/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(CCCCCCC/C=C\CCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=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 8
logP 12.26
Molar Refractivity 199.10