In-Silico Structure Database (LMISSD)

Common Name
PG(O-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-eicosyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04020093
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
836.593123
Formula
C48H85O9P
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-alkyl,2-acylglycerophosphoglycerols [GP0402]

String Representations

InChiKey (Click to copy)
LXVFVNZWGWIQKV-YFOUFXISSA-N
InChi (Click to copy)
InChI=1S/C48H85O9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-48(51)57-47(45-56-58(52,53)55-43-46(50)42-49)44-54-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,46-47,49-50H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-45H2,1-2H3,(H,52,53)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-/t46-,47+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)COCCCCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 919.42
Topological Polar Surface Area 131.75
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 15.09
Molar Refractivity 245.09