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In-Silico Structure Database (LMISSD)

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Common Name

TG(17:0/26:2(5Z,9Z)/17:1(9Z))

Systematic Name

1-heptadecanoyl-2-(5Z,9Z-hexacosadienoyl)-3-(9Z-heptadecenoyl)-sn-glycerol

LM ID

LMGL0301A06O

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)

VRPRXPWCBLSHLF-WDZWMGBLSA-N

InChi (Click to copy)

InChI=1S/C63H116O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-26-23-20-17-14-11-8-5-2)59-68-62(65)56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3/h23,26,35-36,45,48,60H,4-22,24-25,27-34,37-44,46-47,49-59H2,1-3H3/b26-23-,36-35-,48-45-/t60-/m0/s1

SMILES (Click to copy)

C(OC(=O)CCCCCCC/C=C\CCCCCCC)[C@]([H])(OC(CCC/C=C\CC/C=C\CCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCC)=O