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Showing metabocard for 8-Azaxanthine (HMDB0247424)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:25:53 UTC
Update Date2021-09-26 22:57:07 UTC
HMDB IDHMDB0247424
Secondary Accession NumbersNone
Metabolite Identification
Common Name8-Azaxanthine
Description8-Azaxanthine, also known as xanthazol, belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review a significant number of articles have been published on 8-Azaxanthine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-azaxanthine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-Azaxanthine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247424 (8-Azaxanthine)


  Mrv0541 05041400232D          

 11 12  0  0  0  0            999 V2000
    0.6411   -0.2854    0.0000 C   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
    1.3556    0.1271    0.0000 C   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
    2.0701   -0.2854    0.0000 N   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
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 N   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
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
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3D MOL for HMDB0247424 (8-Azaxanthine)

HMDB0247424
     RDKit          3D
8-Azaxanthine
 14 15  0  0  0  0  0  0  0  0999 V2000
    2.8566   -1.3624    0.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6186   -0.7061   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329    0.6249   -0.1619 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517    1.2593   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2247    2.6309   -0.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089    0.5197   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282    0.8369   -0.1999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -0.2716   -0.0683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083   -1.2980    0.0586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487   -0.8338    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770   -1.4135    0.0810 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869   -0.9138    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932    3.2129    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161   -2.2854    0.1769 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
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 10  6  1  0
  1 12  1  0
  5 13  1  0
  9 14  1  0
M  END
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3D SDF for HMDB0247424 (8-Azaxanthine)


  Mrv0541 05041400232D          

 11 12  0  0  0  0            999 V2000
    0.6411   -0.2854    0.0000 C   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
    1.3556    0.1271    0.0000 C   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
    2.0701   -0.2854    0.0000 N   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
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 N   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
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247424

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=NC2=C(N=NN2)C(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H3N5O2/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11)

> <INCHI_KEY>
KVGVQTOQSNJTJI-UHFFFAOYSA-N

> <FORMULA>
C4H3N5O2

> <MOLECULAR_WEIGHT>
153.0989

> <EXACT_MASS>
153.028674365

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
12.141747745676506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3H-[1,2,3]triazolo[4,5-d]pyrimidine-5,7-diol

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
0.4113467763333334

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.546792207157667

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.800048639114639

> <JCHEM_PKA_STRONGEST_BASIC>
-0.18087715226325185

> <JCHEM_POLAR_SURFACE_AREA>
107.81

> <JCHEM_REFRACTIVITY>
34.8963

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3H-[1,2,3]triazolo[4,5-d]pyrimidine-5,7-diol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0247424 (8-Azaxanthine)

HMDB0247424
     RDKit          3D
8-Azaxanthine
 14 15  0  0  0  0  0  0  0  0999 V2000
    2.8566   -1.3624    0.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6186   -0.7061   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329    0.6249   -0.1619 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517    1.2593   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2247    2.6309   -0.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089    0.5197   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282    0.8369   -0.1999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -0.2716   -0.0683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083   -1.2980    0.0586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487   -0.8338    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770   -1.4135    0.0810 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869   -0.9138    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932    3.2129    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161   -2.2854    0.1769 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
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 10  6  1  0
  1 12  1  0
  5 13  1  0
  9 14  1  0
M  END
Download

PDB for HMDB0247424 (8-Azaxanthine)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3    7                                                  
CONECT    2    1    5    8                                                  
CONECT    3    1    6   10                                                  
CONECT    4    5    6   11                                                  
CONECT    5    2    4                                                       
CONECT    6    3    4                                                       
CONECT    7    1    9                                                       
CONECT    8    2    9                                                       
CONECT    9    7    8                                                       
CONECT   10    3                                                            
CONECT   11    4                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0247424 (8-Azaxanthine)

COMPND    HMDB0247424
HETATM    1  O1  UNL     1       2.857  -1.362   0.083  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.619  -0.706  -0.001  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.533   0.625  -0.162  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.352   1.259  -0.243  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.225   2.631  -0.409  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.809   0.520  -0.157  1.00  0.00           C  
HETATM    7  N2  UNL     1      -2.128   0.837  -0.200  1.00  0.00           N  
HETATM    8  N3  UNL     1      -2.831  -0.272  -0.068  1.00  0.00           N  
HETATM    9  N4  UNL     1      -2.008  -1.298   0.059  1.00  0.00           N  
HETATM   10  C4  UNL     1      -0.749  -0.834   0.007  1.00  0.00           C  
HETATM   11  N5  UNL     1       0.477  -1.413   0.081  1.00  0.00           N  
HETATM   12  H1  UNL     1       3.687  -0.914   0.447  1.00  0.00           H  
HETATM   13  H2  UNL     1       0.093   3.213   0.386  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.316  -2.285   0.177  1.00  0.00           H  
CONECT    1    2   12
CONECT    2    3    3   11
CONECT    3    4
CONECT    4    5    6    6
CONECT    5   13
CONECT    6    7   10
CONECT    7    8    8
CONECT    8    9
CONECT    9   10   14
CONECT   10   11   11
END
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SMILES for HMDB0247424 (8-Azaxanthine)

OC1=NC2=C(N=NN2)C(O)=N1
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INCHI for HMDB0247424 (8-Azaxanthine)

InChI=1S/C4H3N5O2/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,3-Dihydrotriazolo[4,5-e]pyrimidine-5,7-dioneChEBI
2,6-Dioxy-8-azapurineChEBI
AzaxanthineChEBI
XanthazolChEBI
Chemical FormulaC4H3N5O2
Average Molecular Weight153.0989
Monoisotopic Molecular Weight153.028674365
IUPAC Name3H-[1,2,3]triazolo[4,5-d]pyrimidine-5,7-diol
Traditional Name3H-[1,2,3]triazolo[4,5-d]pyrimidine-5,7-diol
CAS Registry NumberNot Available
SMILES
OC1=NC2=C(N=NN2)C(O)=N1
InChI Identifier
InChI=1S/C4H3N5O2/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11)
InChI KeyKVGVQTOQSNJTJI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazolopyrimidines
Sub ClassNot Available
Direct ParentTriazolopyrimidines
Alternative Parents
Substituents
  • Triazolopyrimidine
  • Pyrimidone
  • Pyrimidine
  • Azole
  • Triazole
  • Heteroaromatic compound
  • Vinylogous amide
  • 1,2,3-triazole
  • Lactam
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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
logP-0.7ALOGPS
logP0.41ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)5.8ChemAxon
pKa (Strongest Basic)-0.18ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area107.81 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity34.9 m³·mol⁻¹ChemAxon
Polarizability12.14 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
DeepCCS[M+H]+131.71230932474
DeepCCS[M-H]-128.08130932474
DeepCCS[M-2H]-165.47630932474
DeepCCS[M+Na]+141.01430932474
AllCCS[M+H]+132.732859911
AllCCS[M+H-H2O]+128.032859911
AllCCS[M+NH4]+137.132859911
AllCCS[M+Na]+138.332859911
AllCCS[M-H]-124.732859911
AllCCS[M+Na-2H]-125.632859911
AllCCS[M+HCOO]-126.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.6146 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.82 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid537.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid374.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid56.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid263.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid122.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid311.1 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 Acid254.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)699.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid632.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid38.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid647.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid222.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid334.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate684.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA242.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water237.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
8-AzaxanthineOC1=NC2=C(N=NN2)C(O)=N12689.3Standard polar33892256
8-AzaxanthineOC1=NC2=C(N=NN2)C(O)=N12259.9Standard non polar33892256
8-AzaxanthineOC1=NC2=C(N=NN2)C(O)=N11855.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
8-Azaxanthine,3TMS,isomer #1C[Si](C)(C)OC1=NC(O[Si](C)(C)C)=C2N=NN([Si](C)(C)C)C2=N12060.9Semi standard non polar33892256
8-Azaxanthine,3TMS,isomer #1C[Si](C)(C)OC1=NC(O[Si](C)(C)C)=C2N=NN([Si](C)(C)C)C2=N11977.5Standard non polar33892256
8-Azaxanthine,3TMS,isomer #1C[Si](C)(C)OC1=NC(O[Si](C)(C)C)=C2N=NN([Si](C)(C)C)C2=N12683.0Standard polar33892256
8-Azaxanthine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC(O[Si](C)(C)C(C)(C)C)=C2N=NN([Si](C)(C)C(C)(C)C)C2=N12581.8Semi standard non polar33892256
8-Azaxanthine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC(O[Si](C)(C)C(C)(C)C)=C2N=NN([Si](C)(C)C(C)(C)C)C2=N12611.4Standard non polar33892256
8-Azaxanthine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC(O[Si](C)(C)C(C)(C)C)=C2N=NN([Si](C)(C)C(C)(C)C)C2=N12746.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 8-Azaxanthine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f89-8900000000-5688d990fec5e630d6f22017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Azaxanthine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Azaxanthine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Azaxanthine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Azaxanthine GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Azaxanthine GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Azaxanthine GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Azaxanthine GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Azaxanthine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Azaxanthine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Azaxanthine GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Azaxanthine GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Azaxanthine GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Azaxanthine GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Azaxanthine 10V, Positive-QTOFsplash10-0udi-0900000000-c1145a6c300916081a782017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Azaxanthine 20V, Positive-QTOFsplash10-0w29-0900000000-ece65b9764a317041f872017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Azaxanthine 40V, Positive-QTOFsplash10-0pbi-9500000000-c34a426385004eb2d21a2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Azaxanthine 10V, Negative-QTOFsplash10-0udi-0900000000-a913099503b78f4fd0592017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Azaxanthine 20V, Negative-QTOFsplash10-0006-9400000000-5800e2915a4fcac2c1572017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Azaxanthine 40V, Negative-QTOFsplash10-0006-9100000000-a8ccbf39245b0a9b237c2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Azaxanthine 10V, Positive-QTOFsplash10-0udi-0900000000-d3f8618885440ba482812021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Azaxanthine 20V, Positive-QTOFsplash10-0udi-1900000000-0e8d76d012eda01d37482021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Azaxanthine 40V, Positive-QTOFsplash10-0api-9200000000-f3cfeba9121cff430e162021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Azaxanthine 10V, Negative-QTOFsplash10-0udi-0900000000-2f66011cbe3fb84d27802021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Azaxanthine 20V, Negative-QTOFsplash10-0f6x-9600000000-b768d6410fd3027b17832021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Azaxanthine 40V, Negative-QTOFsplash10-000x-9100000000-6e1b5f0f09495789709a2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01875
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID14385
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15113
PDB IDNot Available
ChEBI ID40850
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1701681
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]