BMRB

Biological Magnetic Resonance Data Bank


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

NAD

NAD bmse000053 - Data bmst000112 - Theory

NAD synonyms

Nicotinamide dinucleotide; Codehydrase I; DPN; Nicotineamide adenine dinucleotide; beta-Nicotinamide adenine dinucleotide; Nicotinamide adenine dinucleotide; Nadide [USAN:BAN:INN:JAN]; Enzopride; CO-1; Oxidized diphosphopyridine nucleotide; BRN 3584133

Wikipedia:

Graphical representations:

NAD

View large 3D structure

Molecular Formula: C21H27N7O14P2

Natural Isotopic Abundance Mass: 663.4251020000

Mono-Isotopic Molecular Masses:

  • C12N14: 663.109121632
  • C13N14: 684.179573226
  • C12N15: 670.088365885
  • C13N15: 684.179573226

InChI string: InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h36H,22-23H2

IUPAC: [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(5-carbamoylpyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-oxido-phosphoryl]oxy-phosphinic acid

PubChem Compound (CID): 5892
KEGG Compound ID: C00003
CAS Registry number: 159929-29-0 30429-30-2 53-84-9
ChEBI: 15846
EINECS: 200-184-4
NSC: 20272
Beilstein Handbook Reference: 5-26-16-00399

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, https://www.nature.com/articles/sdata201773)