Record Information
Version1.0
Creation date2020-04-20 17:27:33 UTC
Update date2020-04-21 18:02:17 UTC
Primary IDFDB112174
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameRiboflavin reduced
DescriptionRiboflavin reduced, also known as reduced riboflavin, belongs to the class of organic compounds known as alloxazines and isoalloxazines. These are organic compounds comprising the (iso)alloxazine structure (Benzo[g]pteridine-2,4-dione). Riboflavin reduced exists in all living organisms, ranging from bacteria to humans. Riboflavin reduced has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make riboflavin reduced a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Riboflavin reduced.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.48 g/LALOGPS
logP-1.6ALOGPS
logP-1.9ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)5.97ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area155.05 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity86.19 m³·mol⁻¹ChemAxon
Polarizability33.24 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H16N4O6
IUPAC name10-[(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl]-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione
InChI IdentifierInChI=1S/C15H16N4O6/c20-6-10(22)12(23)9(21)5-19-8-4-2-1-3-7(8)16-11-13(19)17-15(25)18-14(11)24/h1-4,9-10,12,20-23H,5-6H2,(H,18,24,25)/t9-,10-,12-/m1/s1
InChI KeyATANIONNQLTUND-CKYFFXLPSA-N
Isomeric SMILESOC[C@@H](O)[C@H](O)[C@H](O)CN1C2=CC=CC=C2N=C2C(=O)NC(=O)N=C12
Average Molecular Weight348.3107
Monoisotopic Molecular Weight348.106984264
Classification
Description Belongs to the class of organic compounds known as alloxazines and isoalloxazines. These are organic compounds comprising the (iso)alloxazine structure (Benzo[g]pteridine-2,4-dione).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPteridines and derivatives
Sub ClassAlloxazines and isoalloxazines
Direct ParentAlloxazines and isoalloxazines
Alternative Parents
Substituents
  • Isoalloxazine
  • Diazanaphthalene
  • Quinoxaline
  • Pyrimidone
  • Pyrazine
  • Pyrimidine
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous amide
  • Secondary alcohol
  • Lactam
  • Polyol
  • Azacycle
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSRiboflavin reduced, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0bwi-8094000000-f43f7112ee283826153bSpectrum
Predicted GC-MSRiboflavin reduced, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-3042269000-7f5ae8c8ce0af8c53f55Spectrum
Predicted GC-MSRiboflavin reduced, TBDMS_3_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSRiboflavin reduced, TBDMS_4_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSRiboflavin reduced, TBDMS_4_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSRiboflavin reduced, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSRiboflavin reduced, "Riboflavin reduced,3TBDMS,#7" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000t-0029000000-bc104c9d050e033b69d42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01t9-4091000000-afc0f707ee1ce75b867c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-2190000000-570c6cbcf04a46a68c762017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udl-4097000000-b676ae8b47eab2fb18c72017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-f5254591b51a0d8467652017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9010000000-0abc9b0d47dd58c290bd2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0029000000-01cbdc02a72aeccc62232021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ta-0098000000-708769959f1af25b7e782021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00b9-0590000000-bc32c00ac0788074d2562021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0092000000-f9ec2194483db51c84102021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03fr-1090000000-71092bfa8904438a88ac2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ffx-6590000000-eca89bd048fc24f150a82021-09-25View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference