In-Silico Structure Database (LMISSD)

Common Name
PG(O-16:0/16:0)
Systematic Name
1-hexadecyl-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04020082
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
708.530523
Formula
C38H77O9P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
1-alkyl,2-acylglycerophosphoglycerols [GP0402]

String Representations

InChiKey (Click to copy)
KSXKYVNUZUBFOB-PQQNNWGCSA-N
InChi (Click to copy)
InChI=1S/C38H77O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44-34-37(35-46-48(42,43)45-33-36(40)32-39)47-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-37,39-40H,3-35H2,1-2H3,(H,42,43)/t36-,37+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)COCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 762.26
Topological Polar Surface Area 131.75
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 12.53
Molar Refractivity 199.48