BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Lactulose

Graphical representations:

lactulose image

Molecular Formula: C12 H22 O11

Natural Isotopic Abundance Mass: 342.29648

Mono-Isotopic Molecular Masses:

  • C12N14: 342.1162115493
  • C13N14: 354.1564696029
  • C12N15: 342.1162115493
  • C13N15: 354.1564696029

InCHi String: InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12+/m1/s1

canonical SMILES: C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O

isomeric SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@]([C@H]2O)(CO)O)CO)O)O)O)O

PUBCHEM iupac NAME: PUBCHEM iupac SYSTEMATIC NAME
(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

PUBCHEM iupac TRADITIONAL NAME
(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5S)-4,5-dihydroxy-2,5-dimethylol-tetrahydrofuran-3-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol

PUBCHEM iupac OPENEYE NAME
(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

PUBCHEM iupac CAS NAME
(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)-3-tetrahydrofuranyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

PubChem Substance (SID):   111677791   57380967   24896485
PubChem Compound (CID):   16217605
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich L7877_SIGMA   ChemSpider 17345122   NovoSeek 16217605   MMCD cq_04148   MDL MFCD00151469

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.