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Showing metabocard for 8-Hydroxypurine (HMDB0012182)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-04-06 16:20:36 UTC
Update Date2023-02-21 17:17:43 UTC
HMDB IDHMDB0012182
Secondary Accession Numbers
  • HMDB12182
Metabolite Identification
Common Name8-Hydroxypurine
Description8-Hydroxypurine, the C(8)-oxidized purine bases, has been detected in neoplastic liver of fish, as well as in urine samples of humans.(PMID: 2519715 ). 8-Hydroxypurine derivatives have been reported to have a wide range of biological activities, such as corticotropin-releasing hormone receptor antagonism,anti-rhinovirus activity,xanthine oxidase inhibiting activity and excellent binding affinity to a benzodiazepine receptor.
Structure
Data?1676999863
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012182 (8-Hydroxypurine)


  Mrv0541 02241203492D          

 10 11  0  0  0  0            999 V2000
    7.3940   -9.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3940  -10.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6795   -9.1545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6795  -10.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9650   -9.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9650  -10.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1786   -9.3121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635   -9.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1787  -10.6470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4885   -9.9795    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  2  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  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0012182 (8-Hydroxypurine)

HMDB0012182
     RDKit          3D
8-Hydroxypurine
 16 17  0  0  0  0  0  0  0  0999 V2000
    2.7901   -1.3038    1.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561   -0.6529    0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620    0.5929    0.3759 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178    0.9455   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255    1.9125    0.5223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141    1.7345    0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874    0.5378    0.6126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423   -0.4001   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634   -0.3291   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953   -1.2992    0.1118 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853   -1.5493    0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823    1.4845   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    2.4851    1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724   -1.3395   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554   -0.5024   -1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512   -2.3165    0.2133 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
  9  4  1  0
  1 11  1  0
  4 12  1  0
  6 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
M  END
Download

3D SDF for HMDB0012182 (8-Hydroxypurine)


  Mrv0541 02241203492D          

 10 11  0  0  0  0            999 V2000
    7.3940   -9.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3940  -10.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6795   -9.1545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6795  -10.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9650   -9.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9650  -10.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1786   -9.3121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635   -9.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1787  -10.6470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4885   -9.9795    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  2  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  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012182

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=NC2N=CN=CC2N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-4H,(H2,8,9,10)

> <INCHI_KEY>
GIKQOZJNGHZXSN-UHFFFAOYSA-N

> <FORMULA>
C5H6N4O

> <MOLECULAR_WEIGHT>
138.1273

> <EXACT_MASS>
138.054160834

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.073929329529472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydro-4H-purin-8-ol

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-0.6685207086666665

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.104721089633973

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.62182526462898

> <JCHEM_PKA_STRONGEST_BASIC>
3.374058068572998

> <JCHEM_POLAR_SURFACE_AREA>
69.34

> <JCHEM_REFRACTIVITY>
33.2481

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydro-4H-purin-8-ol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012182 (8-Hydroxypurine)

HMDB0012182
     RDKit          3D
8-Hydroxypurine
 16 17  0  0  0  0  0  0  0  0999 V2000
    2.7901   -1.3038    1.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561   -0.6529    0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620    0.5929    0.3759 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178    0.9455   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255    1.9125    0.5223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141    1.7345    0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874    0.5378    0.6126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423   -0.4001   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634   -0.3291   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953   -1.2992    0.1118 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853   -1.5493    0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823    1.4845   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    2.4851    1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724   -1.3395   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554   -0.5024   -1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512   -2.3165    0.2133 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
  9  4  1  0
  1 11  1  0
  4 12  1  0
  6 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
M  END
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PDB for HMDB0012182 (8-Hydroxypurine)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      13.802 -17.858   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.802 -19.398   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      12.468 -17.088   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      12.468 -20.168   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.135 -17.858   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      11.135 -19.398   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      15.267 -17.383   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      16.172 -18.628   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      15.267 -19.874   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      17.712 -18.628   0.000  0.00  0.00           O+0
CONECT    1    3    7    2                                                  
CONECT    2    4    1    9                                                  
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    2    8                                                       
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0012182 (8-Hydroxypurine)

COMPND    HMDB0012182
HETATM    1  O1  UNL     1       2.790  -1.304   1.140  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.656  -0.653   0.558  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.562   0.593   0.376  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.318   0.945  -0.221  1.00  0.00           C  
HETATM    5  N2  UNL     1      -0.426   1.912   0.522  1.00  0.00           N  
HETATM    6  C3  UNL     1      -1.614   1.735   0.906  1.00  0.00           C  
HETATM    7  N3  UNL     1      -2.287   0.538   0.613  1.00  0.00           N  
HETATM    8  C4  UNL     1      -1.742  -0.400  -0.036  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.363  -0.329  -0.540  1.00  0.00           C  
HETATM   10  N4  UNL     1       0.495  -1.299   0.112  1.00  0.00           N  
HETATM   11  H1  UNL     1       3.585  -1.549   0.564  1.00  0.00           H  
HETATM   12  H2  UNL     1       0.582   1.485  -1.193  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.179   2.485   1.477  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.272  -1.340  -0.267  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.355  -0.502  -1.660  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.251  -2.317   0.213  1.00  0.00           H  
CONECT    1    2   11
CONECT    2    3    3   10
CONECT    3    4
CONECT    4    5    9   12
CONECT    5    6    6
CONECT    6    7   13
CONECT    7    8    8
CONECT    8    9   14
CONECT    9   10   15
CONECT   10   16
END
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SMILES for HMDB0012182 (8-Hydroxypurine)

OC1=NC2N=CN=CC2N1
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INCHI for HMDB0012182 (8-Hydroxypurine)

InChI=1S/C5H6N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-4H,(H2,8,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,7-dihydro-8H-Purin-8-oneHMDB
7,9-dihydro-8H-Purin-8-one (acd/name 4.0)HMDB
Purin-8-olHMDB
Chemical FormulaC5H6N4O
Average Molecular Weight138.1273
Monoisotopic Molecular Weight138.054160834
IUPAC Name5,7-dihydro-4H-purin-8-ol
Traditional Name5,7-dihydro-4H-purin-8-ol
CAS Registry Number13230-97-2
SMILES
OC1=NC2N=CN=CC2N1
InChI Identifier
InChI=1S/C5H6N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-4H,(H2,8,9,10)
InChI KeyGIKQOZJNGHZXSN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. 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 ParentPurinones
Alternative Parents
Substituents
  • Purinone
  • Hydropyrimidine
  • 5,6-dihydropyrimidine
  • Imidazolidinone
  • Imidazolidine
  • Urea
  • Carbonic acid derivative
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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 Solubility3.45 g/LALOGPS
logP-0.89ALOGPS
logP-0.67ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)8.62ChemAxon
pKa (Strongest Basic)3.37ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.34 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.25 m³·mol⁻¹ChemAxon
Polarizability12.07 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]+129.17431661259
DarkChem[M-H]-122.81831661259
DeepCCS[M+H]+120.24830932474
DeepCCS[M-H]-116.86230932474
DeepCCS[M-2H]-153.8830932474
DeepCCS[M+Na]+128.84430932474
AllCCS[M+H]+130.032859911
AllCCS[M+H-H2O]+125.232859911
AllCCS[M+NH4]+134.532859911
AllCCS[M+Na]+135.832859911
AllCCS[M-H]-123.732859911
AllCCS[M+Na-2H]-124.932859911
AllCCS[M+HCOO]-126.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
8-HydroxypurineOC1=NC2N=CN=CC2N12688.6Standard polar33892256
8-HydroxypurineOC1=NC2N=CN=CC2N11673.0Standard non polar33892256
8-HydroxypurineOC1=NC2N=CN=CC2N11953.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
8-Hydroxypurine,1TMS,isomer #1C[Si](C)(C)OC1=NC2N=CN=CC2N11815.7Semi standard non polar33892256
8-Hydroxypurine,1TMS,isomer #2C[Si](C)(C)N1C(O)=NC2N=CN=CC211841.1Semi standard non polar33892256
8-Hydroxypurine,2TMS,isomer #1C[Si](C)(C)OC1=NC2N=CN=CC2N1[Si](C)(C)C1738.0Semi standard non polar33892256
8-Hydroxypurine,2TMS,isomer #1C[Si](C)(C)OC1=NC2N=CN=CC2N1[Si](C)(C)C1575.9Standard non polar33892256
8-Hydroxypurine,2TMS,isomer #1C[Si](C)(C)OC1=NC2N=CN=CC2N1[Si](C)(C)C3176.1Standard polar33892256
8-Hydroxypurine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC2N=CN=CC2N12014.0Semi standard non polar33892256
8-Hydroxypurine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(O)=NC2N=CN=CC212010.5Semi standard non polar33892256
8-Hydroxypurine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC2N=CN=CC2N1[Si](C)(C)C(C)(C)C2121.5Semi standard non polar33892256
8-Hydroxypurine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC2N=CN=CC2N1[Si](C)(C)C(C)(C)C1990.2Standard non polar33892256
8-Hydroxypurine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC2N=CN=CC2N1[Si](C)(C)C(C)(C)C3424.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 8-Hydroxypurine GC-MS (Non-derivatized) - 70eV, Positivesplash10-01qj-9600000000-fbe69be6d2c333c886562017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Hydroxypurine GC-MS (1 TMS) - 70eV, Positivesplash10-00ea-7900000000-d970f768b8924659e3462017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Hydroxypurine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Hydroxypurine 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 - 8-Hydroxypurine 10V, Positive-QTOFsplash10-000i-0900000000-73e0ec4cbd0c00e8852a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxypurine 20V, Positive-QTOFsplash10-01p9-1900000000-2b4aedffb07b72401c852017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxypurine 40V, Positive-QTOFsplash10-0a4u-9100000000-84132af56250f99b3f392017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxypurine 10V, Negative-QTOFsplash10-000l-6900000000-eee39aceba8b85489bee2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxypurine 20V, Negative-QTOFsplash10-000f-8900000000-b07359ac03f4f577c1442017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxypurine 40V, Negative-QTOFsplash10-0006-9000000000-c3eebe6534fa9536527d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxypurine 10V, Positive-QTOFsplash10-000i-0900000000-09205f50358ced3721d72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxypurine 20V, Positive-QTOFsplash10-000i-2900000000-52ef10e864f73ea0e22a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxypurine 40V, Positive-QTOFsplash10-0a4m-9100000000-b222ea3b14c41f3f94822021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxypurine 10V, Negative-QTOFsplash10-000i-0900000000-085e56e87e3885044fdf2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxypurine 20V, Negative-QTOFsplash10-0a4i-3900000000-7b9a9f4923d6dd37c0972021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Hydroxypurine 40V, Negative-QTOFsplash10-0006-9100000000-0c8f52a1cf90114c236b2021-09-25Wishart 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+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 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 IDFDB028835
KNApSAcK IDNot Available
Chemspider ID35032413
KEGG Compound IDNot Available
BioCyc IDCPD-9017
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481384
PDB IDNot Available
ChEBI IDNot Available
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. Stillwell WG, Xu HX, Adkins JA, Wishnok JS, Tannenbaum SR: Analysis of methylated and oxidized purines in urine by capillary gas chromatography-mass spectrometry. Chem Res Toxicol. 1989 Mar-Apr;2(2):94-9. [PubMed:2519715 ]