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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-08-13 05:28:05 UTC
Update Date2022-03-07 02:49:19 UTC
HMDB IDHMDB0003826
Secondary Accession Numbers
  • HMDB03826
Metabolite Identification
Common Name6,7-Dimethyl-8-(1-D-ribityl)lumazine
Description6,7-Dimethyl-8-(1-D-ribityl)lumazine belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine. 6,7-Dimethyl-8-(1-D-ribityl)lumazine is an extremely weak basic (essentially neutral) compound (based on its pKa). 6,7-Dimethyl-8-(1-D-ribityl)lumazine exists in all living organisms, ranging from bacteria to humans. In humans, 6,7-dimethyl-8-(1-D-ribityl)lumazine is involved in riboflavin metabolism. Outside of the human body, 6,7-dimethyl-8-(1-D-ribityl)lumazine has been detected, but not quantified in, several different foods, such as quinoa, arrowhead, conchs, watermelons, and Elliott's blueberries. This could make 6,7-dimethyl-8-(1-D-ribityl)lumazine a potential biomarker for the consumption of these foods. 6,7-Dimethyl-8-(1-D-ribityl)lumazine is an intermediate in riboflavin metabolism. 6,7-Dimethyl-8-(1-D-ribityl)lumazine is the second to last step in the synthesis of ribitol and is converted from 4-(1-D-ribitylamino)-5-amino-2,6-dihydroxypyrimidine via the enzyme riboflavin synthase beta chain. It is then converted into riboflavin via the enzyme riboflavin synthase alpha chain (EC 2.5.1.9).
Structure
Data?1583862186
Synonyms
ValueSource
6,7-Dimethyl-8-(1'-D-ribityl)lumazineChEBI
6,7-Dimethyl-8-(D-ribityl)lumazineChEBI
6,7-Dimethyl-8-D-ribityllumazineChEBI
6,7-Dimethyl-8-ribityllumazineChEBI
DMDRLChEBI
RL-6,7-DiMeChEBI
6,7-Dimethyl-8-ribityllumazine, 14C-labeledHMDB
6,7-Dimethyl-8-ribityllumazine, (D)-isomerHMDB
1-Deoxy-1-(3,4-dihydro-6,7-dimethyl-2,4-dioxo-8(2H)-pteridinyl)-D-ribitolHMDB
6,7-Dimethyl-8-(1’-D-ribityl)lumazineHMDB
6,7-DimethylribityllumazineHMDB
6,7-DimethylribolumazineHMDB
2,4(1H,3H)-Pteridinedione, 6,7-dimethyl-8-(2,3,4,5-tetrahydroxypentyl)-, [2S-(2R*,3R*,4S*)]-HMDB
Chemical FormulaC13H18N4O6
Average Molecular Weight326.3052
Monoisotopic Molecular Weight326.122634328
IUPAC Name6,7-dimethyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,4,8-tetrahydropteridine-2,4-dione
Traditional Name6,7-dimethyl-8-ribityllumazine
CAS Registry Number2535-20-8
SMILES
CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)NC(=O)C2=N1
InChI Identifier
InChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/t7-,8+,10-/m0/s1
InChI KeySXDXRJZUAJBNFL-XKSSXDPKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPteridines and derivatives
Sub ClassNot Available
Direct ParentPteridines and derivatives
Alternative Parents
Substituents
  • Pteridine
  • Pyrimidone
  • Pyrazine
  • Pyrimidine
  • Heteroaromatic compound
  • Vinylogous amide
  • Lactam
  • Secondary alcohol
  • Polyol
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary alcohol
  • Alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Source

Process

Naturally occurring process

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-3.145Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.23 g/LALOGPS
logP-1.8ALOGPS
logP-2.7ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)5.97ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area155.05 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity79 m³·mol⁻¹ChemAxon
Polarizability31.25 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+180.41530932474
DeepCCS[M-H]-178.05730932474
DeepCCS[M-2H]-211.80330932474
DeepCCS[M+Na]+187.02130932474
AllCCS[M+H]+172.632859911
AllCCS[M+H-H2O]+169.632859911
AllCCS[M+NH4]+175.332859911
AllCCS[M+Na]+176.132859911
AllCCS[M-H]-173.032859911
AllCCS[M+Na-2H]-173.032859911
AllCCS[M+HCOO]-173.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6,7-Dimethyl-8-(1-D-ribityl)lumazineCC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)NC(=O)C2=N13627.2Standard polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazineCC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)NC(=O)C2=N12270.9Standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazineCC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)NC(=O)C2=N13435.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6,7-Dimethyl-8-(1-D-ribityl)lumazine,1TMS,isomer #1CC1=C(C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO)C2=NC(=O)[NH]C(=O)C2=N12834.1Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,1TMS,isomer #2CC1=C(C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO)C2=NC(=O)[NH]C(=O)C2=N12836.5Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,1TMS,isomer #3CC1=C(C)N(C[C@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N12855.5Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,1TMS,isomer #4CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N12843.0Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,1TMS,isomer #5CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N12967.6Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TMS,isomer #1CC1=C(C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO)C2=NC(=O)[NH]C(=O)C2=N12735.0Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TMS,isomer #10CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N12868.8Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TMS,isomer #2CC1=C(C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N12767.0Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TMS,isomer #3CC1=C(C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N12752.8Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TMS,isomer #4CC1=C(C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N12862.4Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TMS,isomer #5CC1=C(C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N12754.8Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TMS,isomer #6CC1=C(C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N12743.6Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TMS,isomer #7CC1=C(C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N12853.9Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TMS,isomer #8CC1=C(C)N(C[C@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N12763.0Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TMS,isomer #9CC1=C(C)N(C[C@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N12867.7Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TMS,isomer #1CC1=C(C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N12723.6Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TMS,isomer #10CC1=C(C)N(C[C@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N12819.3Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TMS,isomer #2CC1=C(C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N12705.7Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TMS,isomer #3CC1=C(C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N12809.8Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TMS,isomer #4CC1=C(C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N12728.7Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TMS,isomer #5CC1=C(C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N12832.6Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TMS,isomer #6CC1=C(C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N12816.3Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TMS,isomer #7CC1=C(C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N12712.4Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TMS,isomer #8CC1=C(C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N12824.0Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TMS,isomer #9CC1=C(C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N12813.4Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,4TMS,isomer #1CC1=C(C)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)C2=NC(=O)[NH]C(=O)C2=N12737.0Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,4TMS,isomer #2CC1=C(C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N12855.3Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,4TMS,isomer #3CC1=C(C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N12822.2Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,4TMS,isomer #4CC1=C(C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N12837.7Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,4TMS,isomer #5CC1=C(C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N12839.9Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,5TMS,isomer #1CC1=C(C)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)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N12886.9Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,5TMS,isomer #1CC1=C(C)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)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N13041.0Standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,5TMS,isomer #1CC1=C(C)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)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N13425.6Standard polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,1TBDMS,isomer #1CC1=C(C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO)C2=NC(=O)[NH]C(=O)C2=N13080.6Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,1TBDMS,isomer #2CC1=C(C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)C2=NC(=O)[NH]C(=O)C2=N13063.8Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,1TBDMS,isomer #3CC1=C(C)N(C[C@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N13077.0Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,1TBDMS,isomer #4CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N13078.9Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,1TBDMS,isomer #5CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13187.2Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TBDMS,isomer #1CC1=C(C)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)C2=NC(=O)[NH]C(=O)C2=N13202.9Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TBDMS,isomer #10CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13310.7Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TBDMS,isomer #2CC1=C(C)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)C2=NC(=O)[NH]C(=O)C2=N13190.4Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TBDMS,isomer #3CC1=C(C)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)C2=NC(=O)[NH]C(=O)C2=N13204.4Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TBDMS,isomer #4CC1=C(C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13311.5Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TBDMS,isomer #5CC1=C(C)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)C2=NC(=O)[NH]C(=O)C2=N13160.4Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TBDMS,isomer #6CC1=C(C)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)C2=NC(=O)[NH]C(=O)C2=N13160.2Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TBDMS,isomer #7CC1=C(C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13298.8Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TBDMS,isomer #8CC1=C(C)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)C2=NC(=O)[NH]C(=O)C2=N13210.0Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TBDMS,isomer #9CC1=C(C)N(C[C@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13306.6Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TBDMS,isomer #1CC1=C(C)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)C2=NC(=O)[NH]C(=O)C2=N13323.2Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TBDMS,isomer #10CC1=C(C)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)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13485.6Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TBDMS,isomer #2CC1=C(C)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)C2=NC(=O)[NH]C(=O)C2=N13313.4Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TBDMS,isomer #3CC1=C(C)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)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13479.4Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TBDMS,isomer #4CC1=C(C)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)C2=NC(=O)[NH]C(=O)C2=N13342.7Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TBDMS,isomer #5CC1=C(C)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)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13474.9Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TBDMS,isomer #6CC1=C(C)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)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13488.8Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TBDMS,isomer #7CC1=C(C)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)C2=NC(=O)[NH]C(=O)C2=N13321.7Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TBDMS,isomer #8CC1=C(C)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)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13449.2Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TBDMS,isomer #9CC1=C(C)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)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13441.8Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,4TBDMS,isomer #1CC1=C(C)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)C2=NC(=O)[NH]C(=O)C2=N13525.3Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,4TBDMS,isomer #2CC1=C(C)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)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13648.0Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,4TBDMS,isomer #3CC1=C(C)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)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13635.1Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,4TBDMS,isomer #4CC1=C(C)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)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13655.5Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,4TBDMS,isomer #5CC1=C(C)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)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13643.9Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,5TBDMS,isomer #1CC1=C(C)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)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13809.5Semi standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,5TBDMS,isomer #1CC1=C(C)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)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13922.2Standard non polar33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,5TBDMS,isomer #1CC1=C(C)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)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13787.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6,7-Dimethyl-8-(1-D-ribityl)lumazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0cdi-9083000000-55d05335ecc8773d02f22016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6,7-Dimethyl-8-(1-D-ribityl)lumazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dimethyl-8-(1-D-ribityl)lumazine 10V, Positive-QTOFsplash10-0a6r-1059000000-456d791c6c92f427e0bb2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dimethyl-8-(1-D-ribityl)lumazine 20V, Positive-QTOFsplash10-0a4i-4191000000-a369e70429d996cb453f2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dimethyl-8-(1-D-ribityl)lumazine 40V, Positive-QTOFsplash10-056r-3940000000-8631c507779bd52b9fce2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dimethyl-8-(1-D-ribityl)lumazine 10V, Negative-QTOFsplash10-007o-5090000000-04425d989e04e22e581b2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dimethyl-8-(1-D-ribityl)lumazine 20V, Negative-QTOFsplash10-0006-9410000000-a9771614889faa09219b2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dimethyl-8-(1-D-ribityl)lumazine 40V, Negative-QTOFsplash10-0006-9400000000-d2188f7f691cd53fb0be2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dimethyl-8-(1-D-ribityl)lumazine 10V, Positive-QTOFsplash10-004i-0019000000-6a3e2297312b9e0ad05c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dimethyl-8-(1-D-ribityl)lumazine 20V, Positive-QTOFsplash10-0a6v-0193000000-af0c9caba180ea68c7d12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dimethyl-8-(1-D-ribityl)lumazine 40V, Positive-QTOFsplash10-0596-2950000000-b94c706faa170396061a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dimethyl-8-(1-D-ribityl)lumazine 10V, Negative-QTOFsplash10-014i-0092000000-952d1c3b4014cc4b1b582021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dimethyl-8-(1-D-ribityl)lumazine 20V, Negative-QTOFsplash10-0aba-3290000000-9b6bebb3cf7d4b5f032a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dimethyl-8-(1-D-ribityl)lumazine 40V, Negative-QTOFsplash10-0006-6920000000-ece0456a5fd52d62d5632021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023230
KNApSAcK IDC00019640
Chemspider ID147805
KEGG Compound IDC04332
BioCyc IDDIMETHYL-D-RIBITYL-LUMAZINE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound168989
PDB IDNot Available
ChEBI ID17601
Food Biomarker OntologyNot Available
VMH IDDMLZ
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available