BMRB

Biological Magnetic Resonance Data Bank


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

1-Kestose

1-Kestose synonyms

1-Kestose

Wikipedia:

Graphical representations:

1-Kestose image

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Molecular Formula: C18H32O16

Natural Isotopic Abundance Mass: 504.43708

Mono-Isotopic Molecular Masses:

  • C12N14: 504.169034944001
  • C13N14: 522.229422028001
  • C12N15: 504.169034944001
  • C13N15: 522.229422028001

InChI String: InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1

SMILES:

PubChem Substance (SID):   n/a
PubChem Compound (CID):   440080
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   DQR
Miscellaneous Databases and IDs:   MMCD cq_18892

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