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In-Silico Structure Database (LMISSD)

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Common Name

SM(d14:2(4E,6E)/18:3(9Z,12Z,15Z))

Systematic Name

N-(9Z,12Z,15Z-octadecatrienoyl)-4E,6E-tetradecasphingadienine-1-phosphocholine

LM ID

LMSP03019AJ3

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

666.473676

Formula

C₃₇H₆₇N₂O₆P

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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)

VCROIEHSWIFGFE-JUJFEEOGSA-N

InChi (Click to copy)

InChI=1S/C37H67N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-37(41)38-35(34-45-46(42,43)44-33-32-39(3,4)5)36(40)30-28-26-24-22-15-13-11-9-7-2/h8,10,14,16,18-19,24,26,28,30,35-36,40H,6-7,9,11-13,15,17,20-23,25,27,29,31-34H2,1-5H3,(H-,38,41,42,43)/b10-8-,16-14-,19-18-,26-24+,30-28+/t35-,36+/m0/s1

SMILES (Click to copy)

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