Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Nicotinamide D-ribonucleotide

Graphical representations:

Nicotinamide D-ribonucleotide image

View large 3D structure

Molecular Formula: C11 H15 N2 O8 P

Natural Isotopic Abundance Mass: 334.2191610000

Mono-Isotopic Molecular Masses:

  • C12N14: 334.056601979
  • C13N14: 345.093505194
  • C12N15: 336.050671765
  • C13N15: 347.0875749809

InChI String: InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1

canonical SMILES: C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)N

IUPAC: IUPAC systematic

IUPAC traditional: IUPAC openeye: IUPAC cas

PubChem Substance (SID):   85165066   157468   3741
PubChem Compound (CID):   14180
KEGG: Compound ID   C00455
CAS Registry IDs:   1094-61-7
PDB Chemical Component   NMN
Miscellaneous Databases and IDs:   ChemIDplus 001094617   EINECS 214-136-5

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,