In-Silico Structure Database (LMISSD)

Common Name
TG(35:0/20:4(7E,10E,13E,16E)/37:0)
Systematic Name
1-pentatriacontanoyl-2-(7E,10E,13E,16E-eicosatetraenoyl)-3-heptatriacontanoyl-sn-glycerol
LM ID
LMGL0301KV3N
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1415.362340
Formula
C95H178O6
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]
Triacylglycerols [GL0301]

String Representations

InChiKey (Click to copy)
JKPKTHRQFNXPNQ-XQATYWDMSA-N
InChi (Click to copy)
InChI=1S/C95H178O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-43-45-47-48-50-52-54-56-58-60-62-65-67-70-73-76-79-82-85-88-94(97)100-91-92(101-95(98)89-86-83-80-77-74-71-68-63-30-27-24-21-18-15-12-9-6-3)90-99-93(96)87-84-81-78-75-72-69-66-64-61-59-57-55-53-51-49-46-44-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h12,15,21,24,30,63,71,74,92H,4-11,13-14,16-20,22-23,25-29,31-62,64-70,72-73,75-91H2,1-3H3/b15-12+,24-21+,63-30+,74-71+/t92-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases