In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP05019HWB
Common NameLacCer(d18:1(4E)/28:0)
Systematic NameN-(octacosanoyl)-1-β-lactosyl-4E-sphingenine
Synonyms-
Exact Mass
1029.8055 (neutral)    Calculate m/z:
FormulaC58H111NO13
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassSimple Glc series [SP0501]
PubChem Compound ID (CID)-
InChIKeyYGCFOTNEKWOJIQ-VXYXEJOASA-N
InChIInChI=1S/C58H111NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-
32-34-36-38-40-42-50(63)59-46(47(62)41-39-37-35-33-31-29-16-14-12-10-8-6-4-2)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/h39,4
1,46-49,51-58,60-62,64-68H,3-38,40,42-45H2,1-2H3,(H,59,63)/b41-39+/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(CCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)