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In-Silico Structure Database (LMISSD)

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Common Name

TG(18:1(17Z)/25:0/14:1(9Z))

Systematic Name

1-(13Z-octadecenoyl)-2-pentacosanoyl-3-(9Z-tetradecenoyl)-sn-glycerol

LM ID

LMGL0301B12H

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)

ZITMJIQGIHHSII-FDSOUXIFSA-N

InChi (Click to copy)

InChI=1S/C60H112O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-31-32-34-36-39-42-45-48-51-54-60(63)66-57(55-64-58(61)52-49-46-43-40-37-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-33-25-23-20-17-14-11-8-5-2/h5,15,18,57H,2,4,6-14,16-17,19-56H2,1,3H3/b18-15-/t57-/m0/s1

SMILES (Click to copy)

C(OC(=O)CCCCCCC/C=C\CCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCC=C)=O