BMRB

Biological Magnetic Resonance Data Bank


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

syringin

Graphical representations:

syringin image

Molecular Formula: C17 H24 O9

Natural Isotopic Abundance Mass: 372.36706

Mono-Isotopic Molecular Masses:

  • C12N14: 372.1420323693
  • C13N14: 389.1990646119
  • C12N15: 372.1420323693
  • C13N15: 389.1990646119

InCHi String: InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1

canonical SMILES: COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO

isomeric SMILES: COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/CO

PUBCHEM iupac NAME
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol

PUBCHEM iupac TRADITIONAL NAME
(2S,3R,4S,5S,6R)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol

PUBCHEM iupac OPENEYE NAME
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenoxy]tetrahydropyran-3,4,5-triol

PUBCHEM iupac CAS NAME
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]tetrahydropyran-3,4,5-triol

PUBCHEM iupac SYSTEMATIC NAME
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenoxy]oxane-3,4,5-triol

PubChem Substance (SID):   85165381   50125602   24398053
PubChem Compound (CID):   5316860
KEGG: Compound ID   C01533
CAS Registry IDs:   118-34-3
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   ChEBI CHEBI:9380   NCGC NCGC00180873-01   MMCD cq_01000

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.