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In-Silico Structure Database (LMISSD)

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Common Name

TG(31:0/18:2(9E,12E)/10:0)

Systematic Name

1-hentriacontanoyl-2-(9E,12E-octadecadienoyl)-3-decanoyl-sn-glycerol

LM ID

LMGL0301J9C9

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

956.877190

Formula

C₆₂H₁₁₆O₆

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)

RGXUNCXIJALSON-ICJPLXDMSA-N

InChi (Click to copy)

InChI=1S/C62H116O6/c1-4-7-10-13-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-38-39-41-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-15-12-9-6-3)68-62(65)56-53-50-47-44-42-40-37-23-21-19-17-14-11-8-5-2/h17,19,23,37,59H,4-16,18,20-22,24-36,38-58H2,1-3H3/b19-17+,37-23+/t59-/m0/s1

SMILES (Click to copy)

C(OC(=O)CCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C/C/C=C/CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O