LIPID MAPS

In-Silico Structure Database (LMISSD)

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Common Name

TG(31:0/12:0/15:1(9Z))

Systematic Name

1-hentriacontanoyl-2-dodecanoyl-3-(9Z-pentadecenoyl)-sn-glycerol

LM ID

LMGL0301J7RT

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)

DHGLRCIDSXLDKC-QQXAAHLASA-N

InChi (Click to copy)

InChI=1S/C61H116O6/c1-4-7-10-13-16-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-43-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-41-18-15-12-9-6-3)56-65-59(62)53-50-47-44-42-39-22-20-17-14-11-8-5-2/h17,20,58H,4-16,18-19,21-57H2,1-3H3/b20-17-/t58-/m0/s1

SMILES (Click to copy)

C(OC(=O)CCCCCCC/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O