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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coniferin

Graphical representations:

coniferin image

Molecular Formula: C16 H22 O8

Natural Isotopic Abundance Mass: 342.34108

Mono-Isotopic Molecular Masses:

  • C12N14: 342.131467683
  • C13N14: 358.1851450878
  • C12N15: 342.131467683
  • C13N15: 358.1851450878

InCHi String: InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1

canonical SMILES: COC1=C(C=CC(=C1)C=CCO)OC2C(C(C(C(O2)CO)O)O)O

isomeric SMILES: COC1=C(C=CC(=C1)/C=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

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

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

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

PubChem Substance (SID):   85165376   4023   8144693
PubChem Compound (CID):   5280372
KEGG: Compound ID   C00761
CAS Registry IDs:   531-29-3
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   ChEBI CHEBI:16220   BioCyc CPD-1777   NCGC NCGC00179896-01   ChemIDplus 000531293   MMCD cq_00512

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.