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In-Silico Structure Database (LMISSD)

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Common Name

SM(d14:2(4E,6E)/20:3(5Z,8Z,11Z))

Systematic Name

N-(5Z,8Z,11Z-eicosatrienoyl)-4E,6E-tetradecasphingadienine-1-phosphocholine

LM ID

LMSP03019AKH

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

694.504976

Formula

C₃₉H₇₁N₂O₆P

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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)

ZRGYBSQPGANTBO-PDYLDZASSA-N

InChi (Click to copy)

InChI=1S/C39H71N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-25-27-29-31-33-39(43)40-37(36-47-48(44,45)46-35-34-41(3,4)5)38(42)32-30-28-26-24-15-13-11-9-7-2/h18-19,21-22,25-28,30,32,37-38,42H,6-17,20,23-24,29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b19-18-,22-21-,27-25-,28-26+,32-30+/t37-,38+/m0/s1

SMILES (Click to copy)

[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCC