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In-Silico Structure Database (LMISSD)

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Common Name

TG(17:1(9Z)/17:2(9Z,12Z)/26:0)

Systematic Name

1-(9Z-heptadecenoyl)-2-(9Z,12Z-heptadecadienoyl)-3-hexacosanoyl-sn-glycerol

LM ID

LMGL0301A2YE

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)

VQVDAFRFEIKHEA-VAPIDCODSA-N

InChi (Click to copy)

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

SMILES (Click to copy)

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