In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP05019GOC
Common NameLacCer(d14:1(4E)/26:0)
Systematic NameN-(hexacosanoyl)-1-β-lactosyl-4E-tetradecasphingenine
Synonyms-
Exact Mass
945.7116 (neutral)    Calculate m/z:
FormulaC52H99NO13
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassSimple Glc series [SP0501]
PubChem Compound ID (CID)-
InChIKeyRTBOLHKYZNOMEL-MZWYBHKDSA-N
InChIInChI=1S/C52H99NO13/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-3
0-32-34-36-44(57)53-40(41(56)35-33-31-29-27-12-10-8-6-4-2)39-63-51-49(62)47(60)5
0(43(38-55)65-51)66-52-48(61)46(59)45(58)42(37-54)64-52/h33,35,40-43,45-52,54-56
,58-62H,3-32,34,36-39H2,1-2H3,(H,53,57)/b35-33+/t40-,41+,42+,43+,45-,46?,47?,48?
,49?,50+,51+,52-/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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)