In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP05019IWX
Common NameLacCer(d22:0/24:0)
Systematic NameN-(tetracosanoyl)-1-β-lactosyl-docosasphinganine
Synonyms-
Exact Mass
1031.8212 (neutral)    Calculate m/z:
FormulaC58H113NO13
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassSimple Glc series [SP0501]
PubChem Compound ID (CID)-
InChIKeyDYJPODBORINBDY-NXJYWDFWSA-N
InChIInChI=1S/C58H113NO13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-
40-42-50(63)59-46(47(62)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2)45-
69-57-55(68)53(66)56(49(44-61)71-57)72-58-54(67)52(65)51(64)48(43-60)70-58/h46-4
9,51-58,60-62,64-68H,3-45H2,1-2H3,(H,59,63)/t46-,47+,48+,49+,51-,52?,53?,54?,55?
,56+,57+,58-/m0/s1
SMILES[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)C(O)C1O)([H])(N
C(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)