Riboflavin tetrabutyrate (CHEM019336)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:02:05 UTC
Update Date2026-05-14 19:44:35 UTC
Accession NumberCHEM019336
Identification
Common NameRiboflavin tetrabutyrate
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
HibonKegg
Riboflavin tetrabutyric acidGenerator
Riboflavin tetrabutyrate, riboflavin-2-14C-labeledMeSH
Vitamin b2 tetrabutyrateMeSH
Riboflavin tetrabutyrateKEGG
[(2R,3S,4S)-2,3,4-Tri(butanoyloxy)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)pentyl] butanoic acidGenerator
(2R,3S,4S)-1,2,4-Tris(butanoyloxy)-5-{4-hydroxy-7,8-dimethyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl}pentan-3-yl butanoic acidGenerator
Chemical FormulaC33H44N4O10
Average Molecular Mass656.733 g/mol
Monoisotopic Mass656.306 g/mol
CAS Registry Number752-56-7
IUPAC Name(2R,3S,4S)-1,2,4-tris(butanoyloxy)-5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}pentan-3-yl butanoate
Traditional Namehibon
SMILES[H][C@](COC(=O)CCC)(OC(=O)CCC)[C@@]([H])(OC(=O)CCC)[C@]([H])(CN1C2=C(C=C(C)C(C)=C2)N=C2C(O)=NC(=O)N=C12)OC(=O)CCC
InChI IdentifierInChI=1S/C33H44N4O10/c1-7-11-25(38)44-18-24(46-27(40)13-9-3)30(47-28(41)14-10-4)23(45-26(39)12-8-2)17-37-22-16-20(6)19(5)15-21(22)34-29-31(37)35-33(43)36-32(29)42/h15-16,23-24,30H,7-14,17-18H2,1-6H3,(H,36,42,43)/t23-,24+,30-/m0/s1
InChI KeyMJNIWUJSIGSWKK-BBANNHEPSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as flavins. Flavins are compounds containing a flavin (7,8-dimethyl-benzo[g]pteridine-2,4-dione) moiety, with a structure characterized by an isoalloaxzine tricyclic ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPteridines and derivatives
Sub ClassAlloxazines and isoalloxazines
Direct ParentFlavins
Alternative Parents
Substituents
  • Flavin
  • Tetracarboxylic acid or derivatives
  • Diazanaphthalene
  • Quinoxaline
  • Fatty acid ester
  • Pyrimidone
  • Pyrazine
  • Pyrimidine
  • Fatty acyl
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous amide
  • Lactam
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • 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 Solubility0.0099 g/LALOGPS
logP3.54ALOGPS
logP5.8ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)4.29ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area182.82 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity170.11 m³·mol⁻¹ChemAxon
Polarizability69.04 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, Positivesplash10-06dr-3010595000-bdca98ce9955771772f1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-4090682000-cd258f7883dbb8ea52f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0603-7490671000-62344af5bd4957759b71Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dl-9000324000-bb06588c77c381570abeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000f-9120110000-200d48eddfae5e4cc122Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000l-9120010000-dc7432af907387281116Spectrum
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 IDNot Available
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 ID92140
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available