In-Silico Structure Database (LMISSD)

Common Name
PG(P-20:0/17:0)
Systematic Name
1-(1Z-eicosenyl)-2-heptadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04030064
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
776.593123
Formula
C43H85O9P
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-(1Z-alkenyl),2-acylglycerophosphoglycerols [GP0403]

String Representations

InChiKey (Click to copy)
AWIDXMVCJUQMHB-BNRCPQLSSA-N
InChi (Click to copy)
InChI=1S/C43H85O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-49-39-42(40-51-53(47,48)50-38-41(45)37-44)52-43(46)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h34,36,41-42,44-45H,3-33,35,37-40H2,1-2H3,(H,47,48)/b36-34-/t41-,42+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)CO/C=C\CCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 846.12
Topological Polar Surface Area 131.75
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 14.32
Molar Refractivity 221.73