In-Silico Structure Database (LMISSD)

Common Name
PGP(O-16:0/20:3(5Z,8Z,11Z))
Systematic Name
1-hexadecyl-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)
LM ID
LMGP05029AF2
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
838.512506
Formula
C42H80O12P2
Download as...
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]
Glycerophosphoglycerophosphates [GP05]
1-alkyl,2-acylglycerophosphoglycerophosphates [GP0502]

String Representations

InChiKey (Click to copy)
TWQATBXYUIWIBQ-UNAQRTEDSA-N
InChi (Click to copy)
InChI=1S/C42H80O12P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-42(44)54-41(39-53-56(48,49)52-37-40(43)36-51-55(45,46)47)38-50-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,40-41,43H,3-16,18,20,23-25,27,29-39H2,1-2H3,(H,48,49)(H2,45,46,47)/b19-17-,22-21-,28-26-/t40-,41+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O)=O)COCCCCCCCCCCCCCCCC

References

Other Databases