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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-05-22 14:17:44 UTC
Update Date2023-02-21 17:16:18 UTC
HMDB IDHMDB0002249
Secondary Accession Numbers
  • HMDB02249
Metabolite Identification
Common Name6-Methyltetrahydropterin
Description6-Methyltetrahydropterin belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one. 6-Methyltetrahydropterin 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 6-methyltetrahydropterin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 6-Methyltetrahydropterin.
Structure
Data?1676999778
Synonyms
ValueSource
2-amino-5,6,7,8-tetrahydro-6-Methyl-4(1H)-pteridinoneHMDB
6-Methyl-5,6,7,8-tetrahydrobiopterinHMDB
6-Methyl-5,6,7,8-tetrahydropteridineHMDB
6-MethyltetrahydropteridineHMDB
Tyrosine hydroxylase pteridine cofactorHMDB
2-amino-6-Methyl-5,6,7,8-tetrahydro-4(3H)-pteridinoneMeSH, HMDB
6-methyltetrahydro-PterinMeSH, HMDB
6-MethyltetrahydropterinMeSH
Chemical FormulaC7H11N5O
Average Molecular Weight181.1951
Monoisotopic Molecular Weight181.096359999
IUPAC Name2-amino-6-methyl-1,4,5,6,7,8-hexahydropteridin-4-one
Traditional Name2-amino-6-methyl-5,6,7,8-tetrahydro-1H-pteridin-4-one
CAS Registry Number942-41-6
SMILES
CC1CNC2=C(N1)C(=O)N=C(N)N2
InChI Identifier
InChI=1S/C7H11N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h3,10H,2H2,1H3,(H4,8,9,11,12,13)
InChI KeyHWOZEJJVUCALGB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPteridines and derivatives
Sub ClassPterins and derivatives
Direct ParentPterins and derivatives
Alternative Parents
Substituents
  • Pterin
  • Aminopyrimidine
  • Pyrimidone
  • Secondary aliphatic/aromatic amine
  • Pyrimidine
  • Vinylogous amide
  • Heteroaromatic compound
  • Secondary amine
  • Azacycle
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.33 g/LALOGPS
logP-0.93ALOGPS
logP-1.4ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)10.02ChemAxon
pKa (Strongest Basic)3.72ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area91.54 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity56.51 m³·mol⁻¹ChemAxon
Polarizability17.9 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
DarkChem[M+H]+140.87531661259
DarkChem[M-H]-137.74131661259
DeepCCS[M+H]+143.02430932474
DeepCCS[M-H]-140.66630932474
DeepCCS[M-2H]-175.70930932474
DeepCCS[M+Na]+150.91230932474
AllCCS[M+H]+141.532859911
AllCCS[M+H-H2O]+137.232859911
AllCCS[M+NH4]+145.432859911
AllCCS[M+Na]+146.632859911
AllCCS[M-H]-139.332859911
AllCCS[M+Na-2H]-139.932859911
AllCCS[M+HCOO]-140.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-MethyltetrahydropterinCC1CNC2=C(N1)C(=O)N=C(N)N23227.4Standard polar33892256
6-MethyltetrahydropterinCC1CNC2=C(N1)C(=O)N=C(N)N21881.2Standard non polar33892256
6-MethyltetrahydropterinCC1CNC2=C(N1)C(=O)N=C(N)N22210.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-Methyltetrahydropterin,1TMS,isomer #1CC1CNC2=C(N1)C(=O)N=C(N[Si](C)(C)C)[NH]22206.4Semi standard non polar33892256
6-Methyltetrahydropterin,1TMS,isomer #1CC1CNC2=C(N1)C(=O)N=C(N[Si](C)(C)C)[NH]22024.4Standard non polar33892256
6-Methyltetrahydropterin,1TMS,isomer #1CC1CNC2=C(N1)C(=O)N=C(N[Si](C)(C)C)[NH]24048.0Standard polar33892256
6-Methyltetrahydropterin,1TMS,isomer #2CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N)[NH]22103.2Semi standard non polar33892256
6-Methyltetrahydropterin,1TMS,isomer #2CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N)[NH]22015.8Standard non polar33892256
6-Methyltetrahydropterin,1TMS,isomer #2CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N)[NH]23488.4Standard polar33892256
6-Methyltetrahydropterin,1TMS,isomer #3CC1CNC2=C(C(=O)N=C(N)[NH]2)N1[Si](C)(C)C2073.7Semi standard non polar33892256
6-Methyltetrahydropterin,1TMS,isomer #3CC1CNC2=C(C(=O)N=C(N)[NH]2)N1[Si](C)(C)C2128.1Standard non polar33892256
6-Methyltetrahydropterin,1TMS,isomer #3CC1CNC2=C(C(=O)N=C(N)[NH]2)N1[Si](C)(C)C3167.8Standard polar33892256
6-Methyltetrahydropterin,1TMS,isomer #4CC1CNC2=C(N1)C(=O)N=C(N)N2[Si](C)(C)C2155.4Semi standard non polar33892256
6-Methyltetrahydropterin,1TMS,isomer #4CC1CNC2=C(N1)C(=O)N=C(N)N2[Si](C)(C)C1973.9Standard non polar33892256
6-Methyltetrahydropterin,1TMS,isomer #4CC1CNC2=C(N1)C(=O)N=C(N)N2[Si](C)(C)C3585.7Standard polar33892256
6-Methyltetrahydropterin,2TMS,isomer #1CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N[Si](C)(C)C)[NH]22124.3Semi standard non polar33892256
6-Methyltetrahydropterin,2TMS,isomer #1CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N[Si](C)(C)C)[NH]22181.1Standard non polar33892256
6-Methyltetrahydropterin,2TMS,isomer #1CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N[Si](C)(C)C)[NH]23891.5Standard polar33892256
6-Methyltetrahydropterin,2TMS,isomer #2CC1CNC2=C(N1)C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C2149.1Semi standard non polar33892256
6-Methyltetrahydropterin,2TMS,isomer #2CC1CNC2=C(N1)C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C2163.5Standard non polar33892256
6-Methyltetrahydropterin,2TMS,isomer #2CC1CNC2=C(N1)C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C3971.7Standard polar33892256
6-Methyltetrahydropterin,2TMS,isomer #3CC1CNC2=C(N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]22178.8Semi standard non polar33892256
6-Methyltetrahydropterin,2TMS,isomer #3CC1CNC2=C(N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]22120.4Standard non polar33892256
6-Methyltetrahydropterin,2TMS,isomer #3CC1CNC2=C(N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]24066.4Standard polar33892256
6-Methyltetrahydropterin,2TMS,isomer #4CC1CNC2=C(C(=O)N=C(N[Si](C)(C)C)[NH]2)N1[Si](C)(C)C2071.0Semi standard non polar33892256
6-Methyltetrahydropterin,2TMS,isomer #4CC1CNC2=C(C(=O)N=C(N[Si](C)(C)C)[NH]2)N1[Si](C)(C)C2160.5Standard non polar33892256
6-Methyltetrahydropterin,2TMS,isomer #4CC1CNC2=C(C(=O)N=C(N[Si](C)(C)C)[NH]2)N1[Si](C)(C)C3121.1Standard polar33892256
6-Methyltetrahydropterin,2TMS,isomer #5CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N)N2[Si](C)(C)C2106.3Semi standard non polar33892256
6-Methyltetrahydropterin,2TMS,isomer #5CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N)N2[Si](C)(C)C2154.6Standard non polar33892256
6-Methyltetrahydropterin,2TMS,isomer #5CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N)N2[Si](C)(C)C3338.8Standard polar33892256
6-Methyltetrahydropterin,2TMS,isomer #6CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N)[NH]2)N1[Si](C)(C)C1960.4Semi standard non polar33892256
6-Methyltetrahydropterin,2TMS,isomer #6CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N)[NH]2)N1[Si](C)(C)C2195.0Standard non polar33892256
6-Methyltetrahydropterin,2TMS,isomer #6CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N)[NH]2)N1[Si](C)(C)C2871.9Standard polar33892256
6-Methyltetrahydropterin,2TMS,isomer #7CC1CNC2=C(C(=O)N=C(N)N2[Si](C)(C)C)N1[Si](C)(C)C2072.1Semi standard non polar33892256
6-Methyltetrahydropterin,2TMS,isomer #7CC1CNC2=C(C(=O)N=C(N)N2[Si](C)(C)C)N1[Si](C)(C)C2138.1Standard non polar33892256
6-Methyltetrahydropterin,2TMS,isomer #7CC1CNC2=C(C(=O)N=C(N)N2[Si](C)(C)C)N1[Si](C)(C)C3044.2Standard polar33892256
6-Methyltetrahydropterin,3TMS,isomer #1CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C2144.9Semi standard non polar33892256
6-Methyltetrahydropterin,3TMS,isomer #1CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C2323.0Standard non polar33892256
6-Methyltetrahydropterin,3TMS,isomer #1CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C3639.3Standard polar33892256
6-Methyltetrahydropterin,3TMS,isomer #2CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]22101.7Semi standard non polar33892256
6-Methyltetrahydropterin,3TMS,isomer #2CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]22284.7Standard non polar33892256
6-Methyltetrahydropterin,3TMS,isomer #2CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]23751.4Standard polar33892256
6-Methyltetrahydropterin,3TMS,isomer #3CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N[Si](C)(C)C)[NH]2)N1[Si](C)(C)C2051.2Semi standard non polar33892256
6-Methyltetrahydropterin,3TMS,isomer #3CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N[Si](C)(C)C)[NH]2)N1[Si](C)(C)C2195.5Standard non polar33892256
6-Methyltetrahydropterin,3TMS,isomer #3CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N[Si](C)(C)C)[NH]2)N1[Si](C)(C)C2769.0Standard polar33892256
6-Methyltetrahydropterin,3TMS,isomer #4CC1CNC2=C(N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C2169.9Semi standard non polar33892256
6-Methyltetrahydropterin,3TMS,isomer #4CC1CNC2=C(N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C2239.4Standard non polar33892256
6-Methyltetrahydropterin,3TMS,isomer #4CC1CNC2=C(N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C3786.0Standard polar33892256
6-Methyltetrahydropterin,3TMS,isomer #5CC1CNC2=C(C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C)N1[Si](C)(C)C2090.8Semi standard non polar33892256
6-Methyltetrahydropterin,3TMS,isomer #5CC1CNC2=C(C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C)N1[Si](C)(C)C2154.6Standard non polar33892256
6-Methyltetrahydropterin,3TMS,isomer #5CC1CNC2=C(C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C)N1[Si](C)(C)C2990.3Standard polar33892256
6-Methyltetrahydropterin,3TMS,isomer #6CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2)N1[Si](C)(C)C2099.9Semi standard non polar33892256
6-Methyltetrahydropterin,3TMS,isomer #6CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2)N1[Si](C)(C)C2228.9Standard non polar33892256
6-Methyltetrahydropterin,3TMS,isomer #6CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2)N1[Si](C)(C)C2895.2Standard polar33892256
6-Methyltetrahydropterin,3TMS,isomer #7CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N)N2[Si](C)(C)C)N1[Si](C)(C)C2079.7Semi standard non polar33892256
6-Methyltetrahydropterin,3TMS,isomer #7CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N)N2[Si](C)(C)C)N1[Si](C)(C)C2203.1Standard non polar33892256
6-Methyltetrahydropterin,3TMS,isomer #7CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N)N2[Si](C)(C)C)N1[Si](C)(C)C2814.5Standard polar33892256
6-Methyltetrahydropterin,4TMS,isomer #1CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C2176.3Semi standard non polar33892256
6-Methyltetrahydropterin,4TMS,isomer #1CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C2407.8Standard non polar33892256
6-Methyltetrahydropterin,4TMS,isomer #1CC1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C3469.2Standard polar33892256
6-Methyltetrahydropterin,4TMS,isomer #2CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C)N1[Si](C)(C)C2150.2Semi standard non polar33892256
6-Methyltetrahydropterin,4TMS,isomer #2CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C)N1[Si](C)(C)C2247.9Standard non polar33892256
6-Methyltetrahydropterin,4TMS,isomer #2CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N[Si](C)(C)C)N2[Si](C)(C)C)N1[Si](C)(C)C2595.5Standard polar33892256
6-Methyltetrahydropterin,4TMS,isomer #3CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2)N1[Si](C)(C)C2107.7Semi standard non polar33892256
6-Methyltetrahydropterin,4TMS,isomer #3CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2)N1[Si](C)(C)C2325.2Standard non polar33892256
6-Methyltetrahydropterin,4TMS,isomer #3CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2)N1[Si](C)(C)C2576.1Standard polar33892256
6-Methyltetrahydropterin,4TMS,isomer #4CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C)N1[Si](C)(C)C2183.3Semi standard non polar33892256
6-Methyltetrahydropterin,4TMS,isomer #4CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C)N1[Si](C)(C)C2260.5Standard non polar33892256
6-Methyltetrahydropterin,4TMS,isomer #4CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C)N1[Si](C)(C)C2783.5Standard polar33892256
6-Methyltetrahydropterin,5TMS,isomer #1CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C)N1[Si](C)(C)C2231.0Semi standard non polar33892256
6-Methyltetrahydropterin,5TMS,isomer #1CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C)N1[Si](C)(C)C2390.3Standard non polar33892256
6-Methyltetrahydropterin,5TMS,isomer #1CC1CN([Si](C)(C)C)C2=C(C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C)N1[Si](C)(C)C2439.0Standard polar33892256
6-Methyltetrahydropterin,1TBDMS,isomer #1CC1CNC2=C(N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)[NH]22416.4Semi standard non polar33892256
6-Methyltetrahydropterin,1TBDMS,isomer #1CC1CNC2=C(N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)[NH]22260.2Standard non polar33892256
6-Methyltetrahydropterin,1TBDMS,isomer #1CC1CNC2=C(N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)[NH]24200.5Standard polar33892256
6-Methyltetrahydropterin,1TBDMS,isomer #2CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N)[NH]22341.5Semi standard non polar33892256
6-Methyltetrahydropterin,1TBDMS,isomer #2CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N)[NH]22261.8Standard non polar33892256
6-Methyltetrahydropterin,1TBDMS,isomer #2CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N)[NH]23646.3Standard polar33892256
6-Methyltetrahydropterin,1TBDMS,isomer #3CC1CNC2=C(C(=O)N=C(N)[NH]2)N1[Si](C)(C)C(C)(C)C2326.9Semi standard non polar33892256
6-Methyltetrahydropterin,1TBDMS,isomer #3CC1CNC2=C(C(=O)N=C(N)[NH]2)N1[Si](C)(C)C(C)(C)C2350.4Standard non polar33892256
6-Methyltetrahydropterin,1TBDMS,isomer #3CC1CNC2=C(C(=O)N=C(N)[NH]2)N1[Si](C)(C)C(C)(C)C3286.5Standard polar33892256
6-Methyltetrahydropterin,1TBDMS,isomer #4CC1CNC2=C(N1)C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C2374.5Semi standard non polar33892256
6-Methyltetrahydropterin,1TBDMS,isomer #4CC1CNC2=C(N1)C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C2198.4Standard non polar33892256
6-Methyltetrahydropterin,1TBDMS,isomer #4CC1CNC2=C(N1)C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C3626.9Standard polar33892256
6-Methyltetrahydropterin,2TBDMS,isomer #1CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)[NH]22508.3Semi standard non polar33892256
6-Methyltetrahydropterin,2TBDMS,isomer #1CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)[NH]22640.8Standard non polar33892256
6-Methyltetrahydropterin,2TBDMS,isomer #1CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)[NH]24051.7Standard polar33892256
6-Methyltetrahydropterin,2TBDMS,isomer #2CC1CNC2=C(N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C2572.6Semi standard non polar33892256
6-Methyltetrahydropterin,2TBDMS,isomer #2CC1CNC2=C(N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C2581.8Standard non polar33892256
6-Methyltetrahydropterin,2TBDMS,isomer #2CC1CNC2=C(N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C3942.4Standard polar33892256
6-Methyltetrahydropterin,2TBDMS,isomer #3CC1CNC2=C(N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]22560.0Semi standard non polar33892256
6-Methyltetrahydropterin,2TBDMS,isomer #3CC1CNC2=C(N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]22579.8Standard non polar33892256
6-Methyltetrahydropterin,2TBDMS,isomer #3CC1CNC2=C(N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]24150.7Standard polar33892256
6-Methyltetrahydropterin,2TBDMS,isomer #4CC1CNC2=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)[NH]2)N1[Si](C)(C)C(C)(C)C2517.6Semi standard non polar33892256
6-Methyltetrahydropterin,2TBDMS,isomer #4CC1CNC2=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)[NH]2)N1[Si](C)(C)C(C)(C)C2627.3Standard non polar33892256
6-Methyltetrahydropterin,2TBDMS,isomer #4CC1CNC2=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)[NH]2)N1[Si](C)(C)C(C)(C)C3275.2Standard polar33892256
6-Methyltetrahydropterin,2TBDMS,isomer #5CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C2505.1Semi standard non polar33892256
6-Methyltetrahydropterin,2TBDMS,isomer #5CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C2605.3Standard non polar33892256
6-Methyltetrahydropterin,2TBDMS,isomer #5CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C3388.4Standard polar33892256
6-Methyltetrahydropterin,2TBDMS,isomer #6CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N)[NH]2)N1[Si](C)(C)C(C)(C)C2429.1Semi standard non polar33892256
6-Methyltetrahydropterin,2TBDMS,isomer #6CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N)[NH]2)N1[Si](C)(C)C(C)(C)C2659.2Standard non polar33892256
6-Methyltetrahydropterin,2TBDMS,isomer #6CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N)[NH]2)N1[Si](C)(C)C(C)(C)C3014.3Standard polar33892256
6-Methyltetrahydropterin,2TBDMS,isomer #7CC1CNC2=C(C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2541.8Semi standard non polar33892256
6-Methyltetrahydropterin,2TBDMS,isomer #7CC1CNC2=C(C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2574.4Standard non polar33892256
6-Methyltetrahydropterin,2TBDMS,isomer #7CC1CNC2=C(C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C3109.8Standard polar33892256
6-Methyltetrahydropterin,3TBDMS,isomer #1CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C2734.6Semi standard non polar33892256
6-Methyltetrahydropterin,3TBDMS,isomer #1CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C2947.7Standard non polar33892256
6-Methyltetrahydropterin,3TBDMS,isomer #1CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C3764.2Standard polar33892256
6-Methyltetrahydropterin,3TBDMS,isomer #2CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]22704.5Semi standard non polar33892256
6-Methyltetrahydropterin,3TBDMS,isomer #2CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]22913.9Standard non polar33892256
6-Methyltetrahydropterin,3TBDMS,isomer #2CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]23938.9Standard polar33892256
6-Methyltetrahydropterin,3TBDMS,isomer #3CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)[NH]2)N1[Si](C)(C)C(C)(C)C2651.3Semi standard non polar33892256
6-Methyltetrahydropterin,3TBDMS,isomer #3CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)[NH]2)N1[Si](C)(C)C(C)(C)C2920.9Standard non polar33892256
6-Methyltetrahydropterin,3TBDMS,isomer #3CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)[NH]2)N1[Si](C)(C)C(C)(C)C3051.7Standard polar33892256
6-Methyltetrahydropterin,3TBDMS,isomer #4CC1CNC2=C(N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C2738.3Semi standard non polar33892256
6-Methyltetrahydropterin,3TBDMS,isomer #4CC1CNC2=C(N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C2834.2Standard non polar33892256
6-Methyltetrahydropterin,3TBDMS,isomer #4CC1CNC2=C(N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C3819.5Standard polar33892256
6-Methyltetrahydropterin,3TBDMS,isomer #5CC1CNC2=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2742.4Semi standard non polar33892256
6-Methyltetrahydropterin,3TBDMS,isomer #5CC1CNC2=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2840.5Standard non polar33892256
6-Methyltetrahydropterin,3TBDMS,isomer #5CC1CNC2=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C3128.7Standard polar33892256
6-Methyltetrahydropterin,3TBDMS,isomer #6CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]2)N1[Si](C)(C)C(C)(C)C2695.6Semi standard non polar33892256
6-Methyltetrahydropterin,3TBDMS,isomer #6CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]2)N1[Si](C)(C)C(C)(C)C2957.5Standard non polar33892256
6-Methyltetrahydropterin,3TBDMS,isomer #6CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]2)N1[Si](C)(C)C(C)(C)C3093.5Standard polar33892256
6-Methyltetrahydropterin,3TBDMS,isomer #7CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2702.4Semi standard non polar33892256
6-Methyltetrahydropterin,3TBDMS,isomer #7CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2887.6Standard non polar33892256
6-Methyltetrahydropterin,3TBDMS,isomer #7CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C3020.9Standard polar33892256
6-Methyltetrahydropterin,4TBDMS,isomer #1CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C2932.3Semi standard non polar33892256
6-Methyltetrahydropterin,4TBDMS,isomer #1CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C3164.6Standard non polar33892256
6-Methyltetrahydropterin,4TBDMS,isomer #1CC1CN([Si](C)(C)C(C)(C)C)C2=C(N1)C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C3591.1Standard polar33892256
6-Methyltetrahydropterin,4TBDMS,isomer #2CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2902.4Semi standard non polar33892256
6-Methyltetrahydropterin,4TBDMS,isomer #2CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C3128.0Standard non polar33892256
6-Methyltetrahydropterin,4TBDMS,isomer #2CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2967.5Standard polar33892256
6-Methyltetrahydropterin,4TBDMS,isomer #3CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]2)N1[Si](C)(C)C(C)(C)C2845.1Semi standard non polar33892256
6-Methyltetrahydropterin,4TBDMS,isomer #3CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]2)N1[Si](C)(C)C(C)(C)C3258.6Standard non polar33892256
6-Methyltetrahydropterin,4TBDMS,isomer #3CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]2)N1[Si](C)(C)C(C)(C)C2948.0Standard polar33892256
6-Methyltetrahydropterin,4TBDMS,isomer #4CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2919.3Semi standard non polar33892256
6-Methyltetrahydropterin,4TBDMS,isomer #4CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C3126.6Standard non polar33892256
6-Methyltetrahydropterin,4TBDMS,isomer #4CC1CNC2=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C3039.1Standard polar33892256
6-Methyltetrahydropterin,5TBDMS,isomer #1CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C3125.2Semi standard non polar33892256
6-Methyltetrahydropterin,5TBDMS,isomer #1CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C3389.7Standard non polar33892256
6-Methyltetrahydropterin,5TBDMS,isomer #1CC1CN([Si](C)(C)C(C)(C)C)C2=C(C(=O)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2875.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methyltetrahydropterin GC-MS (Non-derivatized) - 70eV, Positivesplash10-07vi-1900000000-8103176932cf8e7882692017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methyltetrahydropterin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methyltetrahydropterin 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-Methyltetrahydropterin 10V, Positive-QTOFsplash10-001i-0900000000-6243e094104bb8032df92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyltetrahydropterin 20V, Positive-QTOFsplash10-001i-0900000000-5d2866ca3b05ced2e5dd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyltetrahydropterin 40V, Positive-QTOFsplash10-052b-9400000000-468b05fbf78f41a9a40b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyltetrahydropterin 10V, Negative-QTOFsplash10-001i-0900000000-ce37718ec74febf6e4372017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyltetrahydropterin 20V, Negative-QTOFsplash10-001i-1900000000-b09c9fbf72e6ce623bf92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyltetrahydropterin 40V, Negative-QTOFsplash10-0006-9100000000-3fa32efe9c571a25a3dc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyltetrahydropterin 10V, Positive-QTOFsplash10-001i-0900000000-c2c534e0151a061141432021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyltetrahydropterin 20V, Positive-QTOFsplash10-001i-0900000000-09fb1a099ed9dbe33e442021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyltetrahydropterin 40V, Positive-QTOFsplash10-0005-9600000000-a6c9d2ea8ab4efe6d9022021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyltetrahydropterin 10V, Negative-QTOFsplash10-001i-0900000000-60864476f675e08d1e392021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyltetrahydropterin 20V, Negative-QTOFsplash10-001i-0900000000-b7b6725530eec00cd82e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyltetrahydropterin 40V, Negative-QTOFsplash10-0006-9100000000-c045a8c34161234eb9b02021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
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 IDFDB022927
KNApSAcK IDNot Available
Chemspider ID3012
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6572
PubChem Compound3124
PDB IDNot Available
ChEBI ID331648
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceWhiteley J M; Webber S An abbreviated synthesis of tetrahydropteridines. Analytical biochemistry (1984), 137(2), 394-6.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Kuster T, Matasovic A, Niederwieser A: Application of gas chromatography-mass spectrometry to the study of biopterin metabolism in man. Detection of biolumazine and 2'-deoxysepialumazine. J Chromatogr. 1984 May 4;290:303-10. [PubMed:6547448 ]