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In-Silico Structure Database (LMISSD)

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Common Name

TG(23:0/20:1(13E)/14:1(9Z))

Systematic Name

1-tricosanoyl-2-(13E-eicosenoyl)-3-(9Z-tetradecenoyl)-sn-glycerol

LM ID

LMGL0301H7NP

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

928.845890

Formula

C₆₀H₁₁₂O₆

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)

MVMGHGQWMQRSCP-PGJRJYAASA-N

InChi (Click to copy)

InChI=1S/C60H112O6/c1-4-7-10-13-16-19-22-24-26-28-29-30-32-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-34-31-27-25-23-20-17-14-11-8-5-2/h15,18,20,23,57H,4-14,16-17,19,21-22,24-56H2,1-3H3/b18-15-,23-20+/t57-/m0/s1

SMILES (Click to copy)

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