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Showing metabocard for 7-Methylhypoxanthine (HMDB0003162)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2006-05-22 15:12:37 UTC
Update Date2023-02-21 17:16:33 UTC
HMDB IDHMDB0003162
Secondary Accession Numbers
  • HMDB03162
Metabolite Identification
Common Name7-Methylhypoxanthine
Description7-Methylhypoxanthine, also known as 7-methyl-7H-purin-6-ol, 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. Based on a literature review very few articles have been published on 7-Methylhypoxanthine.
Structure
Data?1676999793
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0003162 (7-Methylhypoxanthine)


  Mrv0541 06081319192D          

 11 12  0  0  0  0            999 V2000
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0003162 (7-Methylhypoxanthine)

HMDB0003162
     RDKit          3D
7-Methylhypoxanthine
 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.3464   -0.7894   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606    0.1434    0.0387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    1.4144    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168    1.9423    0.6195 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054    0.9837    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    0.9494    0.3009 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998   -0.1625   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999   -1.2601   -0.4115 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550   -1.2794   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755   -2.2737   -0.7397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -0.1266   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6769   -0.7081   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893   -1.8290    0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177   -0.5157    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965    1.9190    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7002    1.7829    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.1906   -0.0654 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  2  1  0
 11  5  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  6 16  1  0
  7 17  1  0
M  END
Download

3D SDF for HMDB0003162 (7-Methylhypoxanthine)


  Mrv0541 06081319192D          

 11 12  0  0  0  0            999 V2000
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003162

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=NC2=C1C(=O)N=CN2

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

> <INCHI_KEY>
CBQMKYHLDADRLN-UHFFFAOYSA-N

> <FORMULA>
C6H6N4O

> <MOLECULAR_WEIGHT>
150.138

> <EXACT_MASS>
150.054160834

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.830999475856654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-methyl-6,7-dihydro-3H-purin-6-one

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-0.13798270966666656

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.16839316124299

> <JCHEM_PKA_STRONGEST_BASIC>
2.1339461123003725

> <JCHEM_POLAR_SURFACE_AREA>
59.28

> <JCHEM_REFRACTIVITY>
40.5085

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methylhypoxanthine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0003162 (7-Methylhypoxanthine)

HMDB0003162
     RDKit          3D
7-Methylhypoxanthine
 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.3464   -0.7894   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606    0.1434    0.0387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    1.4144    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168    1.9423    0.6195 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054    0.9837    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    0.9494    0.3009 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998   -0.1625   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999   -1.2601   -0.4115 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550   -1.2794   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755   -2.2737   -0.7397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -0.1266   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6769   -0.7081   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893   -1.8290    0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177   -0.5157    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965    1.9190    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7002    1.7829    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.1906   -0.0654 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  2  1  0
 11  5  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  6 16  1  0
  7 17  1  0
M  END
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PDB for HMDB0003162 (7-Methylhypoxanthine)

HEADER    PROTEIN                                 08-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JUN-13         0                                  
HETATM    1  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    5                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0003162 (7-Methylhypoxanthine)

COMPND    HMDB0003162
HETATM    1  C1  UNL     1      -2.346  -0.789  -0.263  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.261   0.143   0.039  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.342   1.414   0.448  1.00  0.00           C  
HETATM    4  N2  UNL     1      -0.117   1.942   0.619  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.805   0.984   0.311  1.00  0.00           C  
HETATM    6  N3  UNL     1       2.144   0.949   0.301  1.00  0.00           N  
HETATM    7  C4  UNL     1       2.800  -0.163  -0.057  1.00  0.00           C  
HETATM    8  N4  UNL     1       2.100  -1.260  -0.411  1.00  0.00           N  
HETATM    9  C5  UNL     1       0.755  -1.279  -0.419  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.075  -2.274  -0.740  1.00  0.00           O  
HETATM   11  C6  UNL     1       0.068  -0.127  -0.047  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.677  -0.708  -1.316  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.089  -1.829   0.021  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.218  -0.516   0.398  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.296   1.919   0.610  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.700   1.783   0.570  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.899  -0.191  -0.065  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   11
CONECT    3    4    4   15
CONECT    4    5
CONECT    5    6   11   11
CONECT    6    7   16
CONECT    7    8    8   17
CONECT    8    9
CONECT    9   10   10   11
END
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SMILES for HMDB0003162 (7-Methylhypoxanthine)

CN1C=NC2=C1C(=O)N=CN2
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INCHI for HMDB0003162 (7-Methylhypoxanthine)

InChI=1S/C6H6N4O/c1-10-3-9-5-4(10)6(11)8-2-7-5/h2-3H,1H3,(H,7,8,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
7-Methyl-hypoxanthineChEBI
1, 7-Dihydro-7-methyl-6H-purin-6-oneHMDB
7-Methyl-6-hydroxypurineHMDB
7-Methyl-7H-purin-6-olHMDB
Chemical FormulaC6H6N4O
Average Molecular Weight150.138
Monoisotopic Molecular Weight150.054160834
IUPAC Name7-methyl-6,7-dihydro-3H-purin-6-one
Traditional Name7-methylhypoxanthine
CAS Registry Number1006-08-2
SMILES
CN1C=NC2=C1C(=O)N=CN2
InChI Identifier
InChI=1S/C6H6N4O/c1-10-3-9-5-4(10)6(11)8-2-7-5/h2-3H,1H3,(H,7,8,11)
InChI KeyCBQMKYHLDADRLN-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
  • N-substituted imidazole
  • Pyrimidine
  • Azole
  • Imidazole
  • Vinylogous amide
  • Heteroaromatic compound
  • Azacycle
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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 Solubility5.16 g/LALOGPS
logP-0.65ALOGPS
logP-0.14ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)8.17ChemAxon
pKa (Strongest Basic)2.13ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area59.28 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.51 m³·mol⁻¹ChemAxon
Polarizability13.83 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]+128.79931661259
DarkChem[M-H]-128.01631661259
DeepCCS[M+H]+126.71430932474
DeepCCS[M-H]-123.91130932474
DeepCCS[M-2H]-160.69130932474
DeepCCS[M+Na]+135.77530932474
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 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, 2022.2.0 minutes32390414
Predicted by Siyang on May 30, 20228.19 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.06 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid84.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid568.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid303.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid75.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid204.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid59.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid264.9 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 Acid263.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)135.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid557.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid159.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid675.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid199.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid201.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate572.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA220.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water161.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
7-MethylhypoxanthineCN1C=NC2=C1C(=O)N=CN22252.5Standard polar33892256
7-MethylhypoxanthineCN1C=NC2=C1C(=O)N=CN21624.1Standard non polar33892256
7-MethylhypoxanthineCN1C=NC2=C1C(=O)N=CN21930.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
7-Methylhypoxanthine,1TMS,isomer #1CN1C=NC2=C1C(=O)N=CN2[Si](C)(C)C1841.9Semi standard non polar33892256
7-Methylhypoxanthine,1TMS,isomer #1CN1C=NC2=C1C(=O)N=CN2[Si](C)(C)C1967.9Standard non polar33892256
7-Methylhypoxanthine,1TMS,isomer #1CN1C=NC2=C1C(=O)N=CN2[Si](C)(C)C2430.5Standard polar33892256
7-Methylhypoxanthine,1TBDMS,isomer #1CN1C=NC2=C1C(=O)N=CN2[Si](C)(C)C(C)(C)C2089.9Semi standard non polar33892256
7-Methylhypoxanthine,1TBDMS,isomer #1CN1C=NC2=C1C(=O)N=CN2[Si](C)(C)C(C)(C)C2153.6Standard non polar33892256
7-Methylhypoxanthine,1TBDMS,isomer #1CN1C=NC2=C1C(=O)N=CN2[Si](C)(C)C(C)(C)C2486.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 7-Methylhypoxanthine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-3900000000-f47a3e1c4d42660eb2032017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-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 - 7-Methylhypoxanthine 10V, Positive-QTOFsplash10-0udi-0900000000-9b5611209ee43172745f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methylhypoxanthine 20V, Positive-QTOFsplash10-0udi-0900000000-8d2d9525ef1b54996f9d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methylhypoxanthine 40V, Positive-QTOFsplash10-0kgk-9200000000-c2e598bc6d6fcb59a46c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methylhypoxanthine 10V, Negative-QTOFsplash10-0002-0900000000-d7c144f21a30382f4ff62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methylhypoxanthine 20V, Negative-QTOFsplash10-0002-0900000000-87c9d0cd59343cc0e3e42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methylhypoxanthine 40V, Negative-QTOFsplash10-001l-9200000000-c93a2138a20a4f7634912017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methylhypoxanthine 10V, Positive-QTOFsplash10-0udi-0900000000-d3116843b691b79a17a62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methylhypoxanthine 20V, Positive-QTOFsplash10-0udi-0900000000-8797bc739e7ea602c9212021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methylhypoxanthine 40V, Positive-QTOFsplash10-00lu-9100000000-d491d3fdc51869d508b12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methylhypoxanthine 10V, Negative-QTOFsplash10-0002-0900000000-7d7a593d37eaac9d72fc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methylhypoxanthine 20V, Negative-QTOFsplash10-00dj-1900000000-e9297726582e5c6356772021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methylhypoxanthine 40V, Negative-QTOFsplash10-006x-9400000000-5adb77fced9f8af2b1652021-09-24Wishart 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 LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023117
KNApSAcK IDNot Available
Chemspider ID59478
KEGG Compound IDNot Available
BioCyc IDCPD-19524
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound66089
PDB IDNot Available
ChEBI ID145737
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