In-Silico Structure Database (LMISSD)

Common Name
PG(O-22:1(9Z)/17:2(9Z,12Z))
Systematic Name
1-(9Z-docosenyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04029A88
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
800.593123
Formula
C45H85O9P
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-alkyl,2-acylglycerophosphoglycerols [GP0402]

String Representations

InChiKey (Click to copy)
XQZZZMJNCIYOJN-BNMUZWNFSA-N
InChi (Click to copy)
InChI=1S/C45H85O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-51-41-44(42-53-55(49,50)52-40-43(47)39-46)54-45(48)37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h10,12,16,18,22-23,43-44,46-47H,3-9,11,13-15,17,19-21,24-42H2,1-2H3,(H,49,50)/b12-10-,18-16-,23-22-/t43-,44+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)COCCCCCCCC/C=C\CCCCCCCCCCCC

References

Other Databases