Hmdb loader

Showing metabocard for Dihydropteridine (HMDB0001441)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:42 UTC
HMDB IDHMDB0001441
Secondary Accession Numbers
  • HMDB01441
Metabolite Identification
Common NameDihydropteridine
DescriptionDihydropteridine 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. Dihydropteridine exists in all living organisms, ranging from bacteria to humans. In humans, dihydropteridine is involved in the pterine biosynthesis pathway. Dihydropteridine 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 dihydropteridine a potential biomarker for the consumption of these foods. Dihydropteridine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Dihydropteridine.
Structure
Data?1676999742
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001441 (Dihydropteridine)


  Mrv0541 02231219082D          

 10 11  0  0  0  0            999 V2000
   12.2612  -10.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8487   -9.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3237   -9.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3237   -8.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4987   -9.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0862   -8.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7362   -8.9099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0862  -10.3389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2612   -8.9099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4987   -8.1954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0001441 (Dihydropteridine)

HMDB0001441
     RDKit          3D
Dihydropteridine
 16 17  0  0  0  0  0  0  0  0999 V2000
    2.8596   -0.5313   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783    0.7785   -0.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    1.3438    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4048    0.6358    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931   -0.7077   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262   -1.2441   -0.4459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705   -1.4013   -0.2347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114   -0.9278    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928    0.5294    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211    1.1967    0.3183 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328   -1.0007   -0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352    2.4124    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809   -1.2065   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -1.5412    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781    1.0007   -0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590    0.6634    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6  1  2  0
 10  4  2  0
  1 11  1  0
  3 12  1  0
  8 13  1  0
  8 14  1  0
  9 15  1  0
  9 16  1  0
M  END
Download

3D SDF for HMDB0001441 (Dihydropteridine)


  Mrv0541 02231219082D          

 10 11  0  0  0  0            999 V2000
   12.2612  -10.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8487   -9.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3237   -9.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3237   -8.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4987   -9.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0862   -8.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7362   -8.9099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0862  -10.3389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2612   -8.9099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4987   -8.1954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001441

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CN=C2N=CN=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4H,1-2H2

> <INCHI_KEY>
KVDQMARGGBLIJM-UHFFFAOYSA-N

> <FORMULA>
C6H6N4

> <MOLECULAR_WEIGHT>
134.1386

> <EXACT_MASS>
134.059246212

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.749797534251194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7-dihydropteridine

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-0.36989182366666673

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.4573681812429804

> <JCHEM_POLAR_SURFACE_AREA>
49.44

> <JCHEM_REFRACTIVITY>
36.8964

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydropteridine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0001441 (Dihydropteridine)

HMDB0001441
     RDKit          3D
Dihydropteridine
 16 17  0  0  0  0  0  0  0  0999 V2000
    2.8596   -0.5313   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783    0.7785   -0.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    1.3438    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4048    0.6358    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931   -0.7077   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262   -1.2441   -0.4459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705   -1.4013   -0.2347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114   -0.9278    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928    0.5294    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211    1.1967    0.3183 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328   -1.0007   -0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352    2.4124    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809   -1.2065   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -1.5412    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781    1.0007   -0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590    0.6634    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6  1  2  0
 10  4  2  0
  1 11  1  0
  3 12  1  0
  8 13  1  0
  8 14  1  0
  9 15  1  0
  9 16  1  0
M  END
Download

PDB for HMDB0001441 (Dihydropteridine)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      22.888 -19.299   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.118 -17.966   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.738 -17.966   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.738 -15.298   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.198 -17.966   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.428 -16.632   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      27.508 -16.632   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      24.428 -19.299   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      22.888 -16.632   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      25.198 -15.298   0.000  0.00  0.00           N+0
CONECT    1    2    8                                                       
CONECT    2    1    9                                                       
CONECT    3    5    7                                                       
CONECT    4    7   10                                                       
CONECT    5    3    6    8                                                  
CONECT    6    5    9   10                                                  
CONECT    7    3    4                                                       
CONECT    8    1    5                                                       
CONECT    9    2    6                                                       
CONECT   10    4    6                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
Download

3D PDB for HMDB0001441 (Dihydropteridine)

COMPND    HMDB0001441
HETATM    1  C1  UNL     1       2.860  -0.531  -0.419  1.00  0.00           C  
HETATM    2  N1  UNL     1       2.778   0.778  -0.139  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.586   1.344   0.104  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.405   0.636   0.083  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.493  -0.708  -0.204  1.00  0.00           C  
HETATM    6  N2  UNL     1       1.726  -1.244  -0.446  1.00  0.00           N  
HETATM    7  N3  UNL     1      -0.570  -1.401  -0.235  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.911  -0.928   0.006  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.993   0.529   0.315  1.00  0.00           C  
HETATM   10  N4  UNL     1      -0.721   1.197   0.318  1.00  0.00           N  
HETATM   11  H1  UNL     1       3.833  -1.001  -0.619  1.00  0.00           H  
HETATM   12  H2  UNL     1       1.535   2.412   0.330  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.581  -1.207  -0.860  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.303  -1.541   0.868  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.678   1.001  -0.414  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.459   0.663   1.311  1.00  0.00           H  
CONECT    1    2    6    6   11
CONECT    2    3    3
CONECT    3    4   12
CONECT    4    5   10   10
CONECT    5    6    7    7
CONECT    7    8
CONECT    8    9   13   14
CONECT    9   10   15   16
END
Download

SMILES for HMDB0001441 (Dihydropteridine)

C1CN=C2N=CN=CC2=N1
Download

INCHI for HMDB0001441 (Dihydropteridine)

InChI=1S/C6H6N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4H,1-2H2
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
6,7-DihydropteridineKegg
DihydropteridineChEBI
Chemical FormulaC6H6N4
Average Molecular Weight134.1386
Monoisotopic Molecular Weight134.059246212
IUPAC Name6,7-dihydropteridine
Traditional Namedihydropteridine
CAS Registry NumberNot Available
SMILES
C1CN=C2N=CN=CC2=N1
InChI Identifier
InChI=1S/C6H6N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4H,1-2H2
InChI KeyKVDQMARGGBLIJM-UHFFFAOYSA-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
  • Pyrimidine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Not AvailableNot 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 Solubility0.44 g/LALOGPS
logP-0.08ALOGPS
logP-0.37ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)2.46ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area49.44 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity36.9 m³·mol⁻¹ChemAxon
Polarizability12.75 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]+127.00231661259
DarkChem[M-H]-122.71531661259
AllCCS[M+H]+126.63232859911
AllCCS[M-H]-125.0232859911
DeepCCS[M+H]+123.77930932474
DeepCCS[M-H]-119.97830932474
DeepCCS[M-2H]-157.40830932474
DeepCCS[M+Na]+132.58130932474
AllCCS[M+H]+126.632859911
AllCCS[M+H-H2O]+121.832859911
AllCCS[M+NH4]+131.232859911
AllCCS[M+Na]+132.532859911
AllCCS[M-H]-125.032859911
AllCCS[M+Na-2H]-126.332859911
AllCCS[M+HCOO]-127.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.88 minutes32390414
Predicted by Siyang on May 30, 20226.8142 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.46 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid329.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid346.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid252.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid60.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid176.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid58.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid252.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid213.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)840.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid456.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid32.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid530.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid170.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid185.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate650.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA561.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water241.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DihydropteridineC1CN=C2N=CN=CC2=N12155.2Standard polar33892256
DihydropteridineC1CN=C2N=CN=CC2=N11380.1Standard non polar33892256
DihydropteridineC1CN=C2N=CN=CC2=N11546.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dihydropteridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a59-2900000000-1af9a14b7fe86259c10c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dihydropteridine 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 - Dihydropteridine 10V, Positive-QTOFsplash10-000i-0900000000-49823c54408ec671a5d92015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydropteridine 20V, Positive-QTOFsplash10-000i-0900000000-996f0a38abb69b99422d2015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydropteridine 40V, Positive-QTOFsplash10-0gc3-9200000000-6ff1cc9fd050a1f6dab52015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydropteridine 10V, Negative-QTOFsplash10-001i-0900000000-902c30cb0987a50b982e2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydropteridine 20V, Negative-QTOFsplash10-001i-1900000000-08ce8b47ca4815053a052015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydropteridine 40V, Negative-QTOFsplash10-0ufr-9200000000-4984023b11676528aeb32015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydropteridine 10V, Positive-QTOFsplash10-000i-0900000000-a57814c94b02f689b01a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydropteridine 20V, Positive-QTOFsplash10-000i-4900000000-31022f7fd1a28ebea6792021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydropteridine 40V, Positive-QTOFsplash10-0api-9500000000-4a5ee8ca0c19b685ff112021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydropteridine 10V, Negative-QTOFsplash10-001i-0900000000-e10d63974416ce234c6c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydropteridine 20V, Negative-QTOFsplash10-001i-0900000000-7a7332ad3447b0989e692021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydropteridine 40V, Negative-QTOFsplash10-0fur-9700000000-7f5be35b6305fd2ba8b62021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart 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+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 IDFDB022624
KNApSAcK IDC00007501
Chemspider ID162
KEGG Compound IDC05649
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6249
PubChem Compound167
PDB IDNot Available
ChEBI ID30156
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Koslow SH, Butler IJ: Biogenic amine synthesis defect in dihydropteridine reductase deficiency. Science. 1977 Nov 4;198(4316):522-3. [PubMed:20665 ]
  2. Ponzone A, Spada M, Ferraris S, Dianzani I, de Sanctis L: Dihydropteridine reductase deficiency in man: from biology to treatment. Med Res Rev. 2004 Mar;24(2):127-50. [PubMed:14705166 ]

Enzymes

Enzyme Details
1. Trifunctional purine biosynthetic protein adenosine-3
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
GART
Uniprot ID:
P22102
Molecular weight:
107766.295
Enzyme Details
2. Dihydropteridine reductase
General function:
Involved in oxidoreductase activity
Specific function:
The product of this enzyme, tetrahydrobiopterin (BH-4), is an essential cofactor for phenylalanine, tyrosine, and tryptophan hydroxylases.
Gene Name:
QDPR
Uniprot ID:
P09417
Molecular weight:
25789.295