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In-Silico Structure Database (LMISSD)

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Common Name

TG(22:1(13Z)/14:1(9Z)/24:1(15Z))

Systematic Name

1-(13Z-docosenoyl)-2-(9Z-tetradecenoyl)-3-(15Z-tetracosenoyl)-sn-glycerol

LM ID

LMGL0301G4DO

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)

KTCYPQYXMMRSJQ-NMTXVRHTSA-N

InChi (Click to copy)

InChI=1S/C63H116O6/c1-4-7-10-13-16-19-22-24-26-28-30-31-33-35-37-39-42-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-40-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-41-38-36-34-32-29-27-25-23-20-17-14-11-8-5-2/h15,18,24-27,60H,4-14,16-17,19-23,28-59H2,1-3H3/b18-15-,26-24-,27-25-/t60-/m1/s1

SMILES (Click to copy)

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