BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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D-Salicin

Graphical representations:

D-Salicin image

Molecular Formula: C13 H18 O7

Natural Isotopic Abundance Mass: 286.27782

Mono-Isotopic Molecular Masses:

  • C12N14: 286.1052529325
  • C13N14: 299.1488658239
  • C12N15: 286.1052529325
  • C13N15: 299.1488658239

InCHi String: InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1

canonical SMILES: C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O

isomeric SMILES: C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

PUBCHEM iupac NAME: PUBCHEM iupac SYSTEMATIC NAME
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol

PUBCHEM iupac TRADITIONAL NAME
(2R,3S,4S,5R,6S)-2-methylol-6-(2-methylolphenoxy)tetrahydropyran-3,4,5-triol

PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]tetrahydropyran-3,4,5-triol

PubChem Substance (SID):   85165117   24899442   11495044
PubChem Compound (CID):   439503
KEGG: Compound ID   C01451
CAS Registry IDs:   138-52-3   30370-90-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Thomson Pharma 00058867   ChemIDplus 000138523   Emory University Molecular Libraries Screening Center SPECTRUM1502255   ChEBI CHEBI:17814   DiscoveryGate 439503   EINECS 205-331-6   CambridgeSoft Corporation 8562   ChemBank Spectrum_001230   NCGC NCGC00142605-01   ZINC ZINC03847505   Sigma-Aldrich S0625_SIGMA   NINDS Approved Drug Screening Program 01502255

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.