In-Silico Structure Database (LMISSD)

Common Name
TG(P-20:0/22:4(7Z,10Z,13Z,16Z)/18:2(2E,4E))
Systematic Name
1-(1Z-eicosenyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-3-(2E,4E-octadecadienoyl)-sn-glycerol
LM ID
LMGL0304AFS2
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
946.835325
Formula
C63H110O5
Predict MS/MS spectrum ([M+NH4]+)
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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
Glycerolipids [GL]
Triradylglycerols [GL03]
1Z-alkenyldiacylglycerols [GL0304]

String Representations

InChiKey (Click to copy)
YJGRDZWDEXTAHX-SCDXNVCJSA-N
InChi (Click to copy)
InChI=1S/C63H110O5/c1-4-7-10-13-16-19-22-25-28-30-32-33-36-39-42-45-48-51-54-57-63(65)68-61(60-67-62(64)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3)59-66-58-55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,32-33,39,42,47,50,53,55-56,58,61H,4-15,17-18,20-24,26-27,29-31,34-38,40-41,43-46,48-49,51-52,54,57,59-60H2,1-3H3/b19-16-,28-25-,33-32-,42-39-,50-47+,56-53-,58-55-/t61-/m1/s1
SMILES (Click to copy)
C(OC(=O)/C=C\C=C\CCCCCCCCCCCCC)[C@]([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)CO/C=C\CCCCCCCCCCCCCCCCCC

References

Other Databases