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In-Silico Structure Database (LMISSD)

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Common Name

TG(22:1(13Z)/22:1(13Z)/16:1(9Z))

Systematic Name

1,2-di-(13Z-docosenoyl)-3-(9Z-hexadecenoyl)-sn-glycerol

LM ID

LMGL0301G7EW

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

968.877190

Formula

C₆₃H₁₁₆O₆

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)

ZZBKGDIMYDDPOX-TZDGBVHQSA-N

InChi (Click to copy)

InChI=1S/C63H116O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h21,24-28,60H,4-20,22-23,29-59H2,1-3H3/b24-21-,27-25-,28-26-/t60-/m0/s1

SMILES (Click to copy)

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