In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP05019D4O
Common NameGalCer(d15:2(4E,8E)/12:0)
Systematic NameN-(dodecanoyl)-1-β-galactosyl-4E,8E-pentadecasphingadienine
Synonyms-
Exact Mass
599.4397 (neutral)    Calculate m/z:
FormulaC33H61NO8
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassSimple Glc series [SP0501]
PubChem Compound ID (CID)-
InChIKeyZKNBUBFFYHWYQD-JLCSTZEASA-N
InChIInChI=1S/C33H61NO8/c1-3-5-7-9-11-13-15-16-18-20-22-27(36)26(25-41-33-32(40)31(39
)30(38)28(24-35)42-33)34-29(37)23-21-19-17-14-12-10-8-6-4-2/h13,15,20,22,26-28,3
0-33,35-36,38-40H,3-12,14,16-19,21,23-25H2,1-2H3,(H,34,37)/b15-13+,22-20+/t26-,2
7+,28+,30-,31?,32?,33+/m0/s1
SMILES[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCC)=O)[C@]([H])(O)/C=C
/CC/C=C/CCCCCC
MS Spectra-     
StatusActive (generated by computational methods)