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In-Silico Structure Database (LMISSD)

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Common Name

SM(d15:2(4E,6E)/20:1(11E))

Systematic Name

N-(11E-eicosenoyl)-4E,6E-pentadecasphingadienine-1-phosphocholine

LM ID

LMSP03019AYQ

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

712.551926

Formula

C₄₀H₇₇N₂O₆P

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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)

RLQWAWFOLNGCBX-SHIBQRPPSA-N

InChi (Click to copy)

InChI=1S/C40H77N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-26-28-30-32-34-40(44)41-38(37-48-49(45,46)47-36-35-42(3,4)5)39(43)33-31-29-27-25-17-15-13-11-9-7-2/h19-20,27,29,31,33,38-39,43H,6-18,21-26,28,30,32,34-37H2,1-5H3,(H-,41,44,45,46)/b20-19+,29-27+,33-31+/t38-,39+/m0/s1

SMILES (Click to copy)

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