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Record Information
Version	2.0
Creation Date	2015-09-08 17:48:51 -0600
Update Date	2015-09-08 17:48:51 -0600
Secondary Accession Numbers	ECMDB24059
Identification
Name:	FMNH2
Description
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xa987e020> Close
Synonyms:	Value Source 1,5-Dihydroriboflavin 5'-(dihydrogen phosphate) ChEBI Flavin mononucleotide (reduced) ChEBI FMNH ChEBI Reduced FMN ChEBI 1,5-Dihydroriboflavin 5'-(dihydrogen phosphoric acid) Generator Reduced flavin mononucleotide HMDB Flavin mononucleotide hydroquinone MeSH, HMDB
Chemical Formula:	C17H23N4O9P
Weight:	Average: 458.3597 Monoisotopic: 458.120264866
InChI Key:	YTNIXZGTHTVJBW-SCRDCRAPSA-N
InChI:	InChI=1S/C17H23N4O9P/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/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/t11-,12+,14-/m0/s1
CAS number:	Not Available
IUPAC Name:	{[(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-1H,2H,3H,4H,5H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}phosphonic acid
Traditional IUPAC Name:	fmnh(.)
SMILES:	CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C1=C(N2)C(=O)NC(=O)N1
Chemical Taxonomy
Description	belongs to the class of organic compounds known as flavin nucleotides. These are nucleotides containing a flavin moiety. Flavin is a compound that contains the tricyclic isoalloxazine ring system, which bears 2 oxo groups at the 2- and 4-positions.
Kingdom	Organic compounds
Super Class	Nucleosides, nucleotides, and analogues
Class	Flavin nucleotides
Sub Class	Not Available
Direct Parent	Flavin nucleotides
Alternative Parents	Flavins Alkyldiarylamines Monosaccharide phosphates Monoalkyl phosphates Pyrimidones Benzenoids Vinylogous amides Heteroaromatic compounds Lactams Ureas Secondary alcohols Polyols Secondary amines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Substituents	Flavin nucleotide Flavin Alkyldiarylamine Monosaccharide phosphate Pteridine Pyrimidone Monoalkyl phosphate Monosaccharide Organic phosphoric acid derivative Phosphoric acid ester Pyrimidine Alkyl phosphate Benzenoid Vinylogous amide Heteroaromatic compound Urea Secondary alcohol Lactam Secondary amine Azacycle Organoheterocyclic compound Polyol Hydrocarbon derivative Organonitrogen compound Amine Alcohol Organopnictogen compound Organic oxygen compound Organooxygen compound Organic oxide Organic nitrogen compound Aromatic heteropolycyclic compound
Molecular Framework	Aromatic heteropolycyclic compounds
External Descriptors	flavin mononucleotide (CHEBI:16048 )
Physical Properties
State:	Not Available
Charge:	-2
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 0.64 g/L ALOGPS logP -0.17 ALOGPS logP -1.1 ChemAxon logS -2.9 ALOGPS pKa (Strongest Acidic) 1.5 ChemAxon pKa (Strongest Basic) -0.52 ChemAxon Physiological Charge -2 ChemAxon Hydrogen Acceptor Count 10 ChemAxon Hydrogen Donor Count 8 ChemAxon Polar Surface Area 200.92 Ų ChemAxon Rotatable Bond Count 7 ChemAxon Refractivity 118.51 m³·mol⁻¹ ChemAxon Polarizability 41.65 ų ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:	alkylsulfonate + FMNH2 + Oxygen > Betaine aldehyde + Sulfite + Flavin Mononucleotide + Water +2 Hydrogen ion + Sulfite Butanesulfonate + Oxygen + FMNH2 > Hydrogen ion + Water + Sulfite + Flavin Mononucleotide + Betaine aldehyde + Sulfite Oxygen + FMNH2 + 3-(N-morpholino)propanesulfonate > Sulfite + Water + Hydrogen ion + Flavin Mononucleotide + Betaine aldehyde + Sulfite ethanesulfonate + Oxygen + FMNH2 > Hydrogen ion + Water + Flavin Mononucleotide + Sulfite + Betaine aldehyde + Sulfite isethionate + Oxygen + FMNH2 > Betaine aldehyde + Flavin Mononucleotide + Hydrogen ion + Water + Sulfite + Sulfite Oxygen + methanesulfonate + FMNH2 + Methanesulfonate > Hydrogen ion + Water + Flavin Mononucleotide + Sulfite + Betaine aldehyde + Sulfite Uracil + FMNH2 + Oxygen > Ureidoacrylate peracid + Flavin Mononucleotide + Hydrogen ion + Peroxyaminoacrylate
SMPDB Pathways:	Sulfur metabolism PW000922 Uracil degradation III PW002026 sulfur metabolism (butanesulfonate) PW000923 sulfur metabolism (ethanesulfonate) PW000925 sulfur metabolism (isethionate) PW000926 sulfur metabolism (methanesulfonate) PW000927 sulfur metabolism (propanesulfonate) PW000924
KEGG Pathways:	Sulfur metabolism ec00920
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive splash10-0007-8985500000-75b16c96ea0f481a249b View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive splash10-0a4i-3097008000-4a68372916e7237f45d3 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0a4l-0134900000-c067efd0cfc36a1e948b View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0a4i-2391000000-d074adaacd074db90166 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0a4i-1290000000-c7e71e5446c90cf0229b View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-06fr-9686800000-5cbc632057bde5fb7731 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-002f-9130000000-c711ab545300e0d990b8 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-004i-9000000000-b1fb1fadd3de6e9ce4bb View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0a4i-0003900000-159698f8e2f51a77a650 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-01oy-2039100000-3d12d69e3f37a5d16d9d View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0a4m-1091000000-4227f41a22b0e7dc3bdc View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-056r-9000800000-adceeefc6ce022df6b41 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-004i-9000000000-a5e502a2627af2048a1f View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-004i-9000000000-92fea992d3a941dc7202 View in MoNA 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 16048 HMDB ID HMDB0001142 Pubchem Compound ID 445395 Kegg ID C01847 ChemSpider ID 393046 Wikipedia ID Not Available BioCyc ID Not Available

Enzymes