In-Silico Structure Database (LMISSD)

Common Name
PG(P-16:0/16:0)
Systematic Name
1-(1Z-hexadecenyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04030007
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
706.514873
Formula
C38H75O9P
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]
Glycerophosphoglycerols [GP04]
1-(1Z-alkenyl),2-acylglycerophosphoglycerols [GP0403]

String Representations

InChiKey (Click to copy)
MVXVHNQLZVGENJ-HEEHXVFUSA-N
InChi (Click to copy)
InChI=1S/C38H75O9P/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/h29,31,36-37,39-40H,3-28,30,32-35H2,1-2H3,(H,42,43)/b31-29-/t36-,37+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)CO/C=C\CCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 759.62
Topological Polar Surface Area 131.75
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 12.37
Molar Refractivity 198.65