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Showing metabocard for 1-Methylhypoxanthine (HMDB0013141)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2009-11-30 15:49:52 UTC
Update Date2023-02-21 17:17:55 UTC
HMDB IDHMDB0013141
Secondary Accession Numbers
  • HMDB13141
Metabolite Identification
Common Name1-Methylhypoxanthine
Description1-Methylhypoxanthine belongs to the class of organic compounds known as hypoxanthines. Hypoxanthines are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. 1-Methylhypoxanthine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 1-Methylhypoxanthine.
Structure
Data?1676999875
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013141 (1-Methylhypoxanthine)


  Mrv1652303102016502D          

 11 12  0  0  0  0            999 V2000
   10.8729  -11.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8729  -12.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584  -11.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584  -12.9117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440  -11.6742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440  -12.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6575  -11.4194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1424  -12.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6576  -12.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7295  -11.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584  -10.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2  1  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 11  3  2  0  0  0  0
M  END
Download

3D MOL for HMDB0013141 (1-Methylhypoxanthine)

HMDB0013141
     RDKit          3D
1-Methylhypoxanthine
 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.7182   -0.3974    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491    0.0799    0.0557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    1.3998    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576    1.8930   -0.0061 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    1.0783   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551    1.2497   -0.1224 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995    0.0699   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -0.8620   -0.1180 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180   -0.2927   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2832   -0.7389    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -1.9685    0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -1.4874   -0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4026    0.1545   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636   -0.3065    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641    2.0651    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803   -0.0536   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -1.8831   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10  2  1  0
  9  5  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  7 16  1  0
  8 17  1  0
M  END
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3D SDF for HMDB0013141 (1-Methylhypoxanthine)


  Mrv1652303102016502D          

 11 12  0  0  0  0            999 V2000
   10.8729  -11.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8729  -12.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584  -11.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584  -12.9117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440  -11.6742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440  -12.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6575  -11.4194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1424  -12.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6576  -12.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7295  -11.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584  -10.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2  1  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 11  3  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013141

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=NC2=C(NC=N2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4O/c1-10-3-9-5-4(6(10)11)7-2-8-5/h2-3H,1H3,(H,7,8)

> <INCHI_KEY>
KIQMCGMHGVXDFW-UHFFFAOYSA-N

> <FORMULA>
C6H6N4O

> <MOLECULAR_WEIGHT>
150.138

> <EXACT_MASS>
150.054160834

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.902792304179727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-6,7-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-0.6555935103333334

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.52419948895515

> <JCHEM_PKA_STRONGEST_BASIC>
-0.24366062500078767

> <JCHEM_POLAR_SURFACE_AREA>
61.35

> <JCHEM_REFRACTIVITY>
40.941900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-7H-purin-6-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0013141 (1-Methylhypoxanthine)

HMDB0013141
     RDKit          3D
1-Methylhypoxanthine
 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.7182   -0.3974    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491    0.0799    0.0557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    1.3998    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576    1.8930   -0.0061 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    1.0783   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551    1.2497   -0.1224 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995    0.0699   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -0.8620   -0.1180 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180   -0.2927   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2832   -0.7389    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -1.9685    0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -1.4874   -0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4026    0.1545   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636   -0.3065    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641    2.0651    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803   -0.0536   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -1.8831   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10  2  1  0
  9  5  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  7 16  1  0
  8 17  1  0
M  END
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PDB for HMDB0013141 (1-Methylhypoxanthine)

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      20.296 -21.792   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.296 -23.332   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.962 -21.022   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      18.962 -24.102   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      17.629 -21.792   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      17.629 -23.332   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      21.761 -21.316   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      22.666 -22.562   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      21.761 -23.808   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      16.295 -21.022   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      18.962 -19.482   0.000  0.00  0.00           O+0
CONECT    1    3    7    2                                                  
CONECT    2    4    1    9                                                  
CONECT    3    1    5   11                                                  
CONECT    4    2    6                                                       
CONECT    5    3    6   10                                                  
CONECT    6    4    5                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    2    8                                                       
CONECT   10    5                                                            
CONECT   11    3                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0013141 (1-Methylhypoxanthine)

COMPND    HMDB0013141
HETATM    1  C1  UNL     1      -2.718  -0.397   0.118  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.349   0.080   0.056  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.092   1.400   0.050  1.00  0.00           C  
HETATM    4  N2  UNL     1       0.158   1.893  -0.006  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.225   1.078  -0.061  1.00  0.00           C  
HETATM    6  N3  UNL     1       2.555   1.250  -0.122  1.00  0.00           N  
HETATM    7  C4  UNL     1       3.199   0.070  -0.159  1.00  0.00           C  
HETATM    8  N4  UNL     1       2.234  -0.862  -0.118  1.00  0.00           N  
HETATM    9  C5  UNL     1       1.018  -0.293  -0.058  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.283  -0.739   0.001  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.479  -1.969   0.004  1.00  0.00           O  
HETATM   12  H1  UNL     1      -2.750  -1.487  -0.110  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.403   0.154  -0.535  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.064  -0.306   1.187  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.964   2.065   0.095  1.00  0.00           H  
HETATM   16  H5  UNL     1       4.280  -0.054  -0.210  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.432  -1.883  -0.133  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   10
CONECT    3    4    4   15
CONECT    4    5
CONECT    5    6    9    9
CONECT    6    7    7
CONECT    7    8   16
CONECT    8    9   17
CONECT    9   10
CONECT   10   11   11
END
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SMILES for HMDB0013141 (1-Methylhypoxanthine)

CN1C=NC2=C(NC=N2)C1=O
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INCHI for HMDB0013141 (1-Methylhypoxanthine)

InChI=1S/C6H6N4O/c1-10-3-9-5-4(6(10)11)7-2-8-5/h2-3H,1H3,(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,7-Dihydro-1-methyl-6H-purin-6-oneChEBI
1-Methyl-1,9-dihydro-6H-purin-6-oneChEBI
1-Methyl-hypoxanthineChEBI
1-Methyl-1,9-dihydro-6H-purin-6-one (acd/name 4.0)HMDB
1-Methyl-1,9-dihydro-purin-6-oneHMDB
2-(methylthio)-4(3H)-QuinazolinoneHMDB
2-(methylthio)Quinazolin-4(3H)-oneHMDB
6H-Purin-6-one, 1,7-dihydro-1-methyl- (9ci)HMDB
Hypoxanthine, 1-methyl- (8ci)HMDB
Chemical FormulaC6H6N4O
Average Molecular Weight150.138
Monoisotopic Molecular Weight150.054160834
IUPAC Name1-methyl-6,7-dihydro-1H-purin-6-one
Traditional Name1-methyl-7H-purin-6-one
CAS Registry Number1125-39-9
SMILES
CN1C=NC2=C(NC=N2)C1=O
InChI Identifier
InChI=1S/C6H6N4O/c1-10-3-9-5-4(6(10)11)7-2-8-5/h2-3H,1H3,(H,7,8)
InChI KeyKIQMCGMHGVXDFW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hypoxanthines. Hypoxanthines are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct ParentHypoxanthines
Alternative Parents
Substituents
  • 6-oxopurine
  • Hypoxanthine
  • Pyrimidone
  • Pyrimidine
  • Azole
  • Imidazole
  • Vinylogous amide
  • Heteroaromatic compound
  • Lactam
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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 Solubility5.27 g/LALOGPS
logP-0.69ALOGPS
logP-0.66ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)8.52ChemAxon
pKa (Strongest Basic)-0.24ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area61.35 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.94 m³·mol⁻¹ChemAxon
Polarizability13.9 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]+130.70631661259
DarkChem[M-H]-128.05431661259
DeepCCS[M+H]+125.18730932474
DeepCCS[M-H]-121.67330932474
DeepCCS[M-2H]-158.93930932474
DeepCCS[M+Na]+134.15130932474
AllCCS[M+H]+131.432859911
AllCCS[M+H-H2O]+126.732859911
AllCCS[M+NH4]+135.732859911
AllCCS[M+Na]+137.032859911
AllCCS[M-H]-127.932859911
AllCCS[M+Na-2H]-128.932859911
AllCCS[M+HCOO]-130.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-MethylhypoxanthineCN1C=NC2=C(NC=N2)C1=O2067.0Standard polar33892256
1-MethylhypoxanthineCN1C=NC2=C(NC=N2)C1=O1959.6Standard non polar33892256
1-MethylhypoxanthineCN1C=NC2=C(NC=N2)C1=O2003.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Methylhypoxanthine,1TMS,isomer #1CN1C=NC2=C(C1=O)N([Si](C)(C)C)C=N21807.6Semi standard non polar33892256
1-Methylhypoxanthine,1TMS,isomer #1CN1C=NC2=C(C1=O)N([Si](C)(C)C)C=N21904.6Standard non polar33892256
1-Methylhypoxanthine,1TMS,isomer #1CN1C=NC2=C(C1=O)N([Si](C)(C)C)C=N22442.5Standard polar33892256
1-Methylhypoxanthine,1TBDMS,isomer #1CN1C=NC2=C(C1=O)N([Si](C)(C)C(C)(C)C)C=N22059.2Semi standard non polar33892256
1-Methylhypoxanthine,1TBDMS,isomer #1CN1C=NC2=C(C1=O)N([Si](C)(C)C(C)(C)C)C=N22085.1Standard non polar33892256
1-Methylhypoxanthine,1TBDMS,isomer #1CN1C=NC2=C(C1=O)N([Si](C)(C)C(C)(C)C)C=N22519.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methylhypoxanthine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fk9-3900000000-d6a97e7782d74e951d882017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methylhypoxanthine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methylhypoxanthine 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 - 1-Methylhypoxanthine 10V, Positive-QTOFsplash10-0udi-0900000000-de0dd89a6039343de6022017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylhypoxanthine 20V, Positive-QTOFsplash10-0udi-0900000000-d6166599def5bd0370de2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylhypoxanthine 40V, Positive-QTOFsplash10-0fr7-9000000000-687a62ad43b3decf8cbb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylhypoxanthine 10V, Negative-QTOFsplash10-0002-0900000000-55c5038eb7204483097e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylhypoxanthine 20V, Negative-QTOFsplash10-0002-0900000000-d2b65eb357e25d76211c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylhypoxanthine 40V, Negative-QTOFsplash10-066r-9300000000-5c5b4ac7dea947166c0a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylhypoxanthine 10V, Positive-QTOFsplash10-0udi-0900000000-d3116843b691b79a17a62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylhypoxanthine 20V, Positive-QTOFsplash10-0udi-1900000000-60a1051662a0c4bd29da2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylhypoxanthine 40V, Positive-QTOFsplash10-0ktf-9100000000-7f47cb0725f5737a5d932021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylhypoxanthine 10V, Negative-QTOFsplash10-0002-0900000000-7d7a593d37eaac9d72fc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylhypoxanthine 20V, Negative-QTOFsplash10-0002-0900000000-5e2b104f4dc919d6ec462021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylhypoxanthine 40V, Negative-QTOFsplash10-000t-4900000000-7beebcee63f4194b32aa2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H 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 LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029310
KNApSAcK IDNot Available
Chemspider ID63930
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound70765
PDB IDNot Available
ChEBI ID73959
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 ReferencesNot Available