LIPID MAPS

In-Silico Structure Database (LMISSD)

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Common Name

TG(14:1(9Z)/32:0/12:0)

Systematic Name

1-(9Z-tetradecenoyl)-2-dotriacontanoyl-3-dodecanoyl-sn-glycerol

LM ID

LMGL030195N2

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)

MNVSEVNRNIUHIA-QFFZNPJISA-N

InChi (Click to copy)

InChI=1S/C61H116O6/c1-4-7-10-13-16-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-20-17-14-11-8-5-2/h14,17,58H,4-13,15-16,18-57H2,1-3H3/b17-14-/t58-/m0/s1

SMILES (Click to copy)

C(OC(=O)CCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O