Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Rutin Trihydrate

Rutin Trihydrate synonyms

Rutin trihydrate


Graphical representations:

Rutin trihydrate image

View large 3D structure

Molecular Formula: C27H36O19

Natural Isotopic Abundance Mass: 664.563339999999

Mono-Isotopic Molecular Masses:

  • C12N14: 664.185078932001
  • C13N14: 691.275659558001
  • C12N15: 664.185078932001
  • C13N15: 691.275659558001

InChI String: InChI=1S/C27H30O16.3H2O/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9;;;/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3;3*1H2/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-;;;/m0.../s1


PubChem Substance (SID):   n/a
PubChem Compound (CID):   16218542
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   MMCD cq_03156

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,