Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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HEPES - Supplemental Proton Data

Graphical representations:

HEPES - supplemental proton data image

View large 3D structure

Molecular Formula: C8 H18 N2 O4 S

Natural Isotopic Abundance Mass: 238.3045200000

Mono-Isotopic Molecular Masses:

  • C12N14: 238.098727767
  • C13N14: 246.125566469
  • C12N15: 240.092797553
  • C13N15: 248.1196362554

InChI String: InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)

isomeric and canonical SMILES: C1CN(CC[NH+]1CCO)CCS(=O)(=O)[O-]

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic

PubChem Substance (SID):   126596832   166367
PubChem Compound (CID):   23830
KEGG: Compound ID   n/a
CAS Registry IDs:   7365-45-9   75277-39-3
PDB Chemical Component   EPE
Miscellaneous Databases and IDs:   EINECS 230-907-9   Beilstein Handbook Reference 5-23-02-00379   NSC 166663

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,