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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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FAD
FAD synonyms
Riboflavin 5'-(trihydrogen diphosphate), 5'-5'-ester with adenosine; Flavitan; Flavine adenosine diphosphate; Adenine-flavin dinucleotide; 1H-Purin-6-amine, flavin dinucleotide; Flamitajin B; Flavin adenine dinucleotide; ADENOSINE 5'-(TRIHYDROGEN PYROPHOSPHATE), 5'-5'-ESTER with RIBOFLAVINE; Flavin adenin dinucleotide [JAN]; Adenine-riboflavine dinucleotide; 1H-Purin-6-amine, flavine dinucleotide
Graphical representations:
View large 3D structure
Molecular Formula: C27H33N9O15P2
Natural Isotopic Abundance Mass: 785.5497420000
Mono-Isotopic Molecular Masses:
- C12N14: 785.157134458
- C13N14: 812.247715078
- C12N15: 794.130448496
- C13N15: 821.221029117
InChI string: InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16-,19-,20-,21-,26-/m1/s1
IUPAC: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentoxy]-hydroxyphosphoryl] hydrogen phosphate
PubChem Compound (CID): 8964KEGG Compound ID: C00016
CAS Registry number: 146-14-5 16426-55-4
ChEBI: 16238
NSC: 112207
Beilstein Handbook Reference: 4-26-00-03632
EINECS: 205-663-1
PDB Compound ID: FAD
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)