RIBOFLAVIN 5'-PHOSPHATE, SODIUM (CHEM007408)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:25:13 UTC
Update Date2016-11-09 01:09:55 UTC
Accession NumberCHEM007408
Identification
Common NameRIBOFLAVIN 5'-PHOSPHATE, SODIUM
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
InfuviteKegg
Sodium 7,8-dimethyl-2-oxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-(phosphonooxy)pentyl]-2H,10H-benzo[g]pteridin-4-olic acidGenerator
Sodium;[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphoric acidGenerator
Flavin mononucleotide monosodium saltMeSH
Flavin mononucleotide monosodium salt, dihydrateMeSH
Riboflavin 5'-phosphateMeSH
Riboflavin 5'-monophosphateMeSH
Riboflavin 5' monophosphateMeSH
5'-Phosphate, riboflavinMeSH
Riboflavin 5' phosphateMeSH
FMNMeSH
Mononucleotide, flavinMeSH
5'-Monophosphate, riboflavinMeSH
Flavin mononucleotide sodium saltMeSH
Mononucleotide, riboflavinMeSH
Phosphate, sodium riboflavinMeSH
Flavin mononucleotide disodium saltMeSH
Sodium riboflavin phosphateMeSH
Flavin mononucleotideMeSH
Riboflavin mononucleotideMeSH
Riboflavin phosphate, sodiumMeSH
Chemical FormulaC17H20N4NaO9P
Average Molecular Mass478.330 g/mol
Monoisotopic Mass478.087 g/mol
CAS Registry Number130-40-5
IUPAC Namesodium 7,8-dimethyl-2-oxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-(phosphonooxy)pentyl]-2H,10H-benzo[g]pteridin-4-olate
Traditional Namesodium 7,8-dimethyl-2-oxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-(phosphonooxy)pentyl]benzo[g]pteridin-4-olate
SMILES[Na+].[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@@]([H])(O)CN1C2=C(C=C(C)C(C)=C2)N=C2C([O-])=NC(=O)N=C12
InChI IdentifierInChI=1S/C17H21N4O9P.Na/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);/q;+1/p-1/t11-,12+,14-;/m0./s1
InChI KeyOHSHFZJLPYLRIP-BMZHGHOISA-M
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.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassFlavin nucleotides
Sub ClassNot Available
Direct ParentFlavin nucleotides
Alternative Parents
Substituents
  • Flavin nucleotide
  • Flavin
  • Isoalloxazine
  • Diazanaphthalene
  • Quinoxaline
  • Pteridine
  • Pyrimidone
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Pyrazine
  • Pyrimidine
  • Benzenoid
  • Alkyl phosphate
  • Vinylogous amide
  • Heteroaromatic compound
  • Secondary alcohol
  • Lactam
  • Azacycle
  • Polyol
  • Organic alkali metal salt
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic sodium salt
  • Organic oxygen compound
  • Organic salt
  • Organic zwitterion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.28 g/LALOGPS
logP-0.51ALOGPS
logP-0.67ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)1.49ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area207.9 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity118.01 m³·mol⁻¹ChemAxon
Polarizability41.76 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-0364900000-bf3c48afcd1c91e87b0aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05dl-2492100000-b0ff2238410b293f2cbfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0090000000-ad0620e3f6b70b132329Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-024l-9275700000-62b326f2c021935d050cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-03b619f6c78a1b66df49Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-1a94418f5e772555f206Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDBSALT001766
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID89636
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available