BMRB

Biological Magnetic Resonance Data Bank


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

2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol

2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol bmse001147 - Data

2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol synonyms

(+)-Catechin hydrate

Wikipedia:

Graphical representations:

2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol image

View large 3D structure

Molecular Formula: C15H14O6

Natural Isotopic Abundance Mass: 290.26806

Mono-Isotopic Molecular Masses:

  • C12N14: 290.079038168
  • C13N14: 305.129360738
  • C12N15: 290.079038168
  • C13N15: 305.129360738

InChI String: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1

SMILES:

PubChem Substance (SID):   n/a
PubChem Compound (CID):   9064
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   KXN
Miscellaneous Databases and IDs:   MMCD cq_03742

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773