LIPID MAPS

In-Silico Structure Database (LMISSD)

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Common Name

TG(22:0/26:1(5Z)/10:0)

Systematic Name

1-docosanoyl-2-(5Z-hexacosenoyl)-3-decanoyl-sn-glycerol

LM ID

LMGL0301G2W8

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

944.877190

Formula

C₆₁H₁₁₆O₆

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

String Representations

InChiKey (Click to copy)

ZKNDQMHYHZHQRL-FTCZILGMSA-N

InChi (Click to copy)

InChI=1S/C61H116O6/c1-4-7-10-13-16-18-20-22-24-26-28-29-30-31-33-35-37-39-41-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-15-12-9-6-3)57-66-60(63)54-51-48-45-42-40-38-36-34-32-27-25-23-21-19-17-14-11-8-5-2/h43,46,58H,4-42,44-45,47-57H2,1-3H3/b46-43-/t58-/m0/s1

SMILES (Click to copy)

C(OC(=O)CCCCCCCCC)[C@]([H])(OC(CCC/C=C\CCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCC)=O