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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2022-03-07 02:49:00 UTC
HMDB IDHMDB0000244
Secondary Accession Numbers
  • HMDB00244
Metabolite Identification
Common NameRiboflavin
DescriptionRiboflavin or vitamin B2 is an easily absorbed, water-soluble micronutrient with a key role in maintaining human health. Like the other B vitamins, it supports energy production by aiding in the metabolizing of fats, carbohydrates, and proteins. Vitamin B2 is also required for red blood cell formation and respiration, antibody production, and for regulating human growth and reproduction. It is essential for healthy skin, nails, hair growth and general good health, including regulating thyroid activity. Riboflavin is found in milk, eggs, malted barley, liver, kidney, heart, and leafy vegetables. Riboflavin is yellow or orange-yellow in color and in addition to being used as a food coloring it is also used to fortify some foods. It can be found in baby foods, breakfast cereals, sauces, processed cheese, fruit drinks and vitamin-enriched milk products. The richest natural source is yeast. It occurs in the free form only in the retina of the eye, in whey, and in urine; its principal forms in tissues and cells are as flavin mononucleotide and flavin adenine dinucleotide.
Structure
Data?1582752118
Synonyms
ValueSource
1-Deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentitolChEBI
6,7-Dimethyl-9-D-ribitylisoalloxazineChEBI
7,8-Dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4(3H,10H)-dioneChEBI
7,8-Dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)isoalloxazineChEBI
7,8-Dimethyl-10-ribitylisoalloxazineChEBI
e101ChEBI
LactoflavinChEBI
RiboflavinaChEBI
RIBOFLAVINEChEBI
RiboflavinumChEBI
Vitamin b2ChEBI
Vitamin gChEBI
BisulaseKegg
(-)-RiboflavinHMDB
1-Deoxy-1-(3,4-dihydro-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10(2H)-yl)-D-ribitolHMDB
6,7-Dimethyl-9-ribitylisoalloxazineHMDB
7,8-Dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)-benzo[g]pteridine-2,4(3H,10H)-dioneHMDB
BeflavinHMDB
BeflavineHMDB
Benzo[g]pteridine riboflavin deriv.HMDB
e 101HMDB
FlavaxinHMDB
Flavin BBHMDB
FlaxainHMDB
FOOD Yellow 15HMDB
HyreHMDB
LactobeneHMDB
LactoflavineHMDB
RibipcaHMDB
RibocrisinaHMDB
RibodermHMDB
RibosynHMDB
RibotoneHMDB
RibovelHMDB
Russupteridine yellow IIIHMDB
San yellow bHMDB
VitaflavineHMDB
Vitasan b2HMDB
Vitamin b 2HMDB
Chemical FormulaC17H20N4O6
Average Molecular Weight376.3639
Monoisotopic Molecular Weight376.138284392
IUPAC Name7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione
Traditional Nameriboflavin
CAS Registry Number83-88-5
SMILES
CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1
InChI Identifier
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
InChI KeyAUNGANRZJHBGPY-SCRDCRAPSA-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
  • 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 Descriptors
Ontology
Physiological effect
Disposition
Biological locationRoute of exposureSource
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point290 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.085 mg/mLNot Available
LogP-1.46HANSCH,C ET AL. (1995)
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Baker189.34630932474
[M+H]+Baker192.42930932474
[M-H]-Not Available186.6http://allccs.zhulab.cn/database/detail?ID=AllCCS00000318
[M+H]+Not Available189.6http://allccs.zhulab.cn/database/detail?ID=AllCCS00000318
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.66 g/LALOGPS
logP-1ALOGPS
logP-0.92ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)5.97ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area155.05 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity96.27 m³·mol⁻¹ChemAxon
Polarizability37.51 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+185.36331661259
DarkChem[M-H]-182.13131661259
AllCCS[M+H]+185.9932859911
AllCCS[M-H]-184.62732859911
DeepCCS[M+H]+190.80830932474
DeepCCS[M-H]-188.41230932474
DeepCCS[M-2H]-221.34130932474
DeepCCS[M+Na]+196.7230932474
AllCCS[M+H]+186.032859911
AllCCS[M+H-H2O]+183.432859911
AllCCS[M+NH4]+188.332859911
AllCCS[M+Na]+189.032859911
AllCCS[M-H]-184.632859911
AllCCS[M+Na-2H]-184.632859911
AllCCS[M+HCOO]-184.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
RiboflavinCC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C14211.2Standard polar33892256
RiboflavinCC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C12384.1Standard non polar33892256
RiboflavinCC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C13964.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Riboflavin,1TMS,isomer #1CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO)C1=NC(=O)[NH]C(=O)C1=N23392.8Semi standard non polar33892256
Riboflavin,1TMS,isomer #2CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO)C1=NC(=O)[NH]C(=O)C1=N23382.0Semi standard non polar33892256
Riboflavin,1TMS,isomer #3CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23409.4Semi standard non polar33892256
Riboflavin,1TMS,isomer #4CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23394.7Semi standard non polar33892256
Riboflavin,1TMS,isomer #5CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23515.4Semi standard non polar33892256
Riboflavin,2TMS,isomer #1CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO)C1=NC(=O)[NH]C(=O)C1=N23254.6Semi standard non polar33892256
Riboflavin,2TMS,isomer #10CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23387.2Semi standard non polar33892256
Riboflavin,2TMS,isomer #2CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23291.1Semi standard non polar33892256
Riboflavin,2TMS,isomer #3CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23265.2Semi standard non polar33892256
Riboflavin,2TMS,isomer #4CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23377.3Semi standard non polar33892256
Riboflavin,2TMS,isomer #5CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23260.1Semi standard non polar33892256
Riboflavin,2TMS,isomer #6CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23249.5Semi standard non polar33892256
Riboflavin,2TMS,isomer #7CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23371.4Semi standard non polar33892256
Riboflavin,2TMS,isomer #8CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23280.7Semi standard non polar33892256
Riboflavin,2TMS,isomer #9CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23394.6Semi standard non polar33892256
Riboflavin,3TMS,isomer #1CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23224.1Semi standard non polar33892256
Riboflavin,3TMS,isomer #10CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23313.4Semi standard non polar33892256
Riboflavin,3TMS,isomer #2CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23202.8Semi standard non polar33892256
Riboflavin,3TMS,isomer #3CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23304.1Semi standard non polar33892256
Riboflavin,3TMS,isomer #4CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23224.0Semi standard non polar33892256
Riboflavin,3TMS,isomer #5CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23320.7Semi standard non polar33892256
Riboflavin,3TMS,isomer #6CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23310.0Semi standard non polar33892256
Riboflavin,3TMS,isomer #7CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23216.8Semi standard non polar33892256
Riboflavin,3TMS,isomer #8CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23299.5Semi standard non polar33892256
Riboflavin,3TMS,isomer #9CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23288.2Semi standard non polar33892256
Riboflavin,4TMS,isomer #1CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23235.5Semi standard non polar33892256
Riboflavin,4TMS,isomer #2CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23306.4Semi standard non polar33892256
Riboflavin,4TMS,isomer #3CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23269.7Semi standard non polar33892256
Riboflavin,4TMS,isomer #4CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23295.9Semi standard non polar33892256
Riboflavin,4TMS,isomer #5CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23292.5Semi standard non polar33892256
Riboflavin,5TMS,isomer #1CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23325.1Semi standard non polar33892256
Riboflavin,5TMS,isomer #1CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23384.4Standard non polar33892256
Riboflavin,5TMS,isomer #1CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N23909.1Standard polar33892256
Riboflavin,1TBDMS,isomer #1CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO)C1=NC(=O)[NH]C(=O)C1=N23613.0Semi standard non polar33892256
Riboflavin,1TBDMS,isomer #2CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)C1=NC(=O)[NH]C(=O)C1=N23590.3Semi standard non polar33892256
Riboflavin,1TBDMS,isomer #3CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23616.8Semi standard non polar33892256
Riboflavin,1TBDMS,isomer #4CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23613.4Semi standard non polar33892256
Riboflavin,1TBDMS,isomer #5CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C1=N23713.2Semi standard non polar33892256
Riboflavin,2TBDMS,isomer #1CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)C1=NC(=O)[NH]C(=O)C1=N23673.7Semi standard non polar33892256
Riboflavin,2TBDMS,isomer #10CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C1=N23802.5Semi standard non polar33892256
Riboflavin,2TBDMS,isomer #2CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23672.9Semi standard non polar33892256
Riboflavin,2TBDMS,isomer #3CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23682.3Semi standard non polar33892256
Riboflavin,2TBDMS,isomer #4CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C1=N23793.9Semi standard non polar33892256
Riboflavin,2TBDMS,isomer #5CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23636.3Semi standard non polar33892256
Riboflavin,2TBDMS,isomer #6CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23629.7Semi standard non polar33892256
Riboflavin,2TBDMS,isomer #7CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C1=N23774.8Semi standard non polar33892256
Riboflavin,2TBDMS,isomer #8CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23691.3Semi standard non polar33892256
Riboflavin,2TBDMS,isomer #9CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C1=N23794.4Semi standard non polar33892256
Riboflavin,3TBDMS,isomer #1CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23762.7Semi standard non polar33892256
Riboflavin,3TBDMS,isomer #10CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C1=N23913.2Semi standard non polar33892256
Riboflavin,3TBDMS,isomer #2CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23745.3Semi standard non polar33892256
Riboflavin,3TBDMS,isomer #3CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C1=N23900.6Semi standard non polar33892256
Riboflavin,3TBDMS,isomer #4CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23775.9Semi standard non polar33892256
Riboflavin,3TBDMS,isomer #5CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C1=N23901.6Semi standard non polar33892256
Riboflavin,3TBDMS,isomer #6CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C1=N23907.6Semi standard non polar33892256
Riboflavin,3TBDMS,isomer #7CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23758.6Semi standard non polar33892256
Riboflavin,3TBDMS,isomer #8CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C1=N23878.2Semi standard non polar33892256
Riboflavin,3TBDMS,isomer #9CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C1=N23867.0Semi standard non polar33892256
Riboflavin,4TBDMS,isomer #1CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=NC(=O)[NH]C(=O)C1=N23936.4Semi standard non polar33892256
Riboflavin,4TBDMS,isomer #2CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C1=N24054.2Semi standard non polar33892256
Riboflavin,4TBDMS,isomer #3CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C1=N24035.6Semi standard non polar33892256
Riboflavin,4TBDMS,isomer #4CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C1=N24059.6Semi standard non polar33892256
Riboflavin,4TBDMS,isomer #5CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C1=N24044.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Riboflavin EI-B (Non-derivatized)splash10-006x-4980000000-dd278a577316361d270a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Riboflavin EI-B (Non-derivatized)splash10-006x-4980000000-dd278a577316361d270a2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0btc-9014000000-75f046dc3c6cb008690e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (4 TMS) - 70eV, Positivesplash10-0zfs-5146149000-f9db57dd1ccd4a0146042017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Riboflavin GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-004i-0019000000-86365dedafa031aa77872012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-0006-4390000000-ac1b59ab7cc2209f42412012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-00dj-4900000000-72d33eb27b9bd6a13d9e2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive-QTOFsplash10-004l-0569000000-874b71fdc78d04853bf02012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative-QTOFsplash10-0a4i-0091000000-a82c54d3153103fcdb1f2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin LC-ESI-qTof , Positive-QTOFsplash10-004i-0239000000-659ca9fae9643f3ce73d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin LC-ESI-QTOF , negative-QTOFsplash10-0a4i-0091000000-a82c54d3153103fcdb1f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin Linear Ion Trap , negative-QTOFsplash10-0a4i-0090000000-2aff124ee1fc62c138442017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin Linear Ion Trap , negative-QTOFsplash10-0a4i-0090000000-f8b29c3e2c601a944a6c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin Linear Ion Trap , negative-QTOFsplash10-0a4i-0090000000-4e8c9bd38ea0f5ae9a942017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin LC-ESI-QTOF , positive-QTOFsplash10-004l-0569000000-874b71fdc78d04853bf02017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin Linear Ion Trap , positive-QTOFsplash10-0006-0092000000-1f1be5508c1d50d8dff72017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin Linear Ion Trap , positive-QTOFsplash10-0006-0092000000-74bf0b86efe72fe371982017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin Linear Ion Trap , positive-QTOFsplash10-057i-0069000000-bb0522be4472e049dbc52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin Linear Ion Trap , positive-QTOFsplash10-057i-0069000000-208440cf501d0b9050d72017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin Linear Ion Trap , positive-QTOFsplash10-006x-0029000000-8c3d72bf2a06d79bbd312017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin Linear Ion Trap , positive-QTOFsplash10-006x-0039000000-7d8dc991995cfc262ad12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin Linear Ion Trap , positive-QTOFsplash10-0006-0092000000-4f524f1e6c8131751c922017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Riboflavin Linear Ion Trap , positive-QTOFsplash10-0560-0069000000-edc332be3fcbf6d0c14b2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Riboflavin 10V, Positive-QTOFsplash10-0a6r-1029000000-cb7561783d706b3609702016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Riboflavin 20V, Positive-QTOFsplash10-0bt9-4092000000-a884c2c509c2da1c90052016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Riboflavin 40V, Positive-QTOFsplash10-0a6r-1190000000-1d77df8220a965f084542016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Riboflavin 10V, Negative-QTOFsplash10-007o-9068000000-99f78bac6ce18b3701452016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Riboflavin 20V, Negative-QTOFsplash10-0006-9141000000-70e4d57c08631d27b93d2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Riboflavin 40V, Negative-QTOFsplash10-0006-9220000000-ddd6caad2f26c593ced02016-09-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Feces
  • Saliva
  • Urine
Tissue Locations
  • Erythrocyte
  • Heart
  • Kidney
  • Liver
  • Placenta
  • Prostate
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.845 (0.361-1.77) uMNewborn (0-30 days old)BothNormal
    • Geigy Scientific ...
details
BloodDetected and Quantified0.015 (0.0054-0.028) uMAdult (>18 years old)BothNormal details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
BloodDetected and Quantified0.385 (0.15-0.96) uMChildren (1-13 years old)BothNormal
    • Geigy Scientific ...
details
BloodDetected and Quantified0.530 (0.265-1.30) uMAdult (>18 years old)FemaleNormal
    • Geigy Scientific ...
details
BloodDetected and Quantified0.10-0.50 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified0.00797-0.0399 uMAdolescent (13-18 years old)Not SpecifiedNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0.35 +/- 0.05 uMAdult (>18 years old)Not SpecifiedNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal