Biological Magnetic Resonance Data Bank

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


Graphical representations:


View large 3D structure

Molecular Formula: C13H18O7

Natural Isotopic Abundance Mass: 286.27782

Mono-Isotopic Molecular Masses:

  • C12N14: 286.1052529325
  • C13N14: 299.1488658239
  • C12N15: 286.1052529325
  • C13N15: 299.1488658239

InChI string: InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1

PubChem Compound (CID): 439503
CAS Registry number: 138-52-3 30370-90-2
Thomson Pharma: 00058867
ChemIDplus: 000138523
Emory University Molecular Libraries Screening Center: SPECTRUM1502255
ChEBI: CHEBI:17814
DiscoveryGate: 439503
EINECS: 205-331-6
CambridgeSoft Corporation: 8562
KEGG Compound ID: C01451
ChemBank: Spectrum_001230
NCGC: NCGC00142605-01
ZINC: ZINC03847505
Sigma-Aldrich: S0625_SIGMA
NINDS Approved Drug Screening Program: 01502255

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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,