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:

FMN image

View large 3D structure

Molecular Formula: C17 H21 N4 O9 P

Natural Isotopic Abundance Mass: 456.3438010000

Mono-Isotopic Molecular Masses:

  • C12N14: 456.104614804
  • C13N14: 473.161647046
  • C12N15: 460.092754377
  • C13N15: 477.1497866192

InChI String: InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1

canonical SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O

[(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate

IUPAC traditional
[(2S,3R,4R)-5-(2,4-diketo-7,8-dimethyl-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] dihydrogen phosphate

[(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxo-10-benzo[g]pteridinyl)-2,3,4-trihydroxypentyl] dihydrogen phosphate

IUPAC openeye: IUPAC systematic
[(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] dihydrogen phosphate

PubChem Substance (SID):   85165064   152123   3361
PubChem Compound (CID):   8965
KEGG: Compound ID   C00061
CAS Registry IDs:   22251-85-0   146-17-8   130-40-5   6184-17-4
PDB Chemical Component   FMN
Miscellaneous Databases and IDs:   ChemIDplus 000146178   EINECS 205-664-7   Beilstein Handbook Reference 4-26-00-02554

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,