In-Silico Structure Database (LMISSD)

Common Name
PG(15:1(9Z)/20:0)
Systematic Name
1-(9Z-pentadecenoyl)-2-eicosanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010180
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
762.541088
Formula
C41H79O10P
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]
Diacylglycerophosphoglycerols [GP0401]

String Representations

InChiKey (Click to copy)
ORHZMILUBDVPNL-XZONFFRKSA-N
InChi (Click to copy)
InChI=1S/C41H79O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-41(45)51-39(37-50-52(46,47)49-35-38(43)34-42)36-48-40(44)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h12,14,38-39,42-43H,3-11,13,15-37H2,1-2H3,(H,46,47)/b14-12-/t38-,39+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 0
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 817.67
Topological Polar Surface Area 148.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 12.72
Molar Refractivity 212.89