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Showing metabocard for Alloxan (HMDB0002818)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-05-22 15:12:12 UTC
Update Date2023-02-21 17:16:28 UTC
HMDB IDHMDB0002818
Secondary Accession Numbers
  • HMDB02818
Metabolite Identification
Common NameAlloxan
DescriptionAlloxan or mesoxalylurea is an organic compound based on a pyrimidine heterocyclic skeleton. This compound has a high affinity for water and therefore exists as the monohydrate. The compound was discovered by Justus von Liebig and Friedrich Wohler following the discovery of urea in 1828 and is one of the oldest named organic compounds that exist. The name is derived from allantoin, a product of uric acid excreted by the fetus into the allantois and oxaluric acid derived from oxalic acid and urea, found in urine. The original recipe for Alloxan was by oxidation of uric acid by nitric acid. Alloxan is a strong oxidizing agent and it forms a hemiacetal with its reduced reaction product dialuric acid (in which a carbonyl group is reduced to a hydroxyl group) which is called alloxantin. -- Wikipedia ; Alloxane is a raw material for the production of the purple dye Murexide. Carl Wilhelm Scheele discovered the dye in 1776. Murexide is the product of the complex in-situ multistep reaction of alloxantin and gaseous ammonia. Murexide results from the condensation of the unisolated intermdiate uramil with alloxan, liberated during the course of the reaction. Scheele sourced uric acid from human calculi (such as kidney stones) and called the compound lithic acid. William Prout investigated the compound in 1818 and he used boa constrictor excrement with up to 90% ammonium acid urate. Liebig and Wohler in the nineteenth century coined the name murexide for the dye after the Trunculus Murex which is the source of the Tyrian purple of antiquity. Primo Levi in his world famous novel The Periodic Table in chapter Nitrogen considers pythons as a source for alloxane on behalf of a lipstick producer but he is turned down by the director of the Turin zoo because the zoo already has lucrative contracts with cosmetics companies (his attempts with chicken dung end in misery). -- Wikipedia .
Structure
Data?1676999788
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002818 (Alloxan)


  Mrv0541 02231219352D          

 10 10  0  0  0  0            999 V2000
   19.5971  -12.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7392  -12.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1682   -9.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7392  -10.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1682  -12.2235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8826  -10.9859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8826  -11.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4536  -11.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1682  -10.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4536  -10.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0002818 (Alloxan)

HMDB0002818
     RDKit          3D
Alloxan
 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.2979   -1.4460   -0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2157   -0.8035   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -1.4459   -0.0180 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756   -0.6969    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -1.2159    0.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    0.7491    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    1.4944    0.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    1.4290    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    2.6843    0.0321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675    0.6240   -0.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262   -2.4864   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114    1.1140   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10  2  1  0
  3 11  1  0
 10 12  1  0
M  END
Download

3D SDF for HMDB0002818 (Alloxan)


  Mrv0541 02231219352D          

 10 10  0  0  0  0            999 V2000
   19.5971  -12.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7392  -12.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1682   -9.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7392  -10.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1682  -12.2235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8826  -10.9859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8826  -11.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4536  -11.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1682  -10.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4536  -10.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002818

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1NC(=O)C(=O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10)

> <INCHI_KEY>
HIMXGTXNXJYFGB-UHFFFAOYSA-N

> <FORMULA>
C4H2N2O4

> <MOLECULAR_WEIGHT>
142.0697

> <EXACT_MASS>
142.001456562

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
10.299707479757792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-diazinane-2,4,5,6-tetrone

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
-0.9144577233333331

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.391146185539528

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.073585662718025

> <JCHEM_POLAR_SURFACE_AREA>
92.34

> <JCHEM_REFRACTIVITY>
26.7716

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alloxan

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0002818 (Alloxan)

HMDB0002818
     RDKit          3D
Alloxan
 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.2979   -1.4460   -0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2157   -0.8035   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -1.4459   -0.0180 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756   -0.6969    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -1.2159    0.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    0.7491    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    1.4944    0.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    1.4290    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    2.6843    0.0321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675    0.6240   -0.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262   -2.4864   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114    1.1140   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10  2  1  0
  3 11  1  0
 10 12  1  0
M  END
Download

PDB for HMDB0002818 (Alloxan)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      36.581 -22.817   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      31.247 -22.817   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      33.914 -18.197   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      31.247 -19.737   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      33.914 -22.817   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      35.248 -20.507   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      35.248 -22.047   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.580 -22.047   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.914 -19.737   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.580 -20.507   0.000  0.00  0.00           C+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5    7    8                                                       
CONECT    6    7    9                                                       
CONECT    7    1    5    6                                                  
CONECT    8    2    5   10                                                  
CONECT    9    3    6   10                                                  
CONECT   10    4    8    9                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
Download

3D PDB for HMDB0002818 (Alloxan)

COMPND    HMDB0002818
HETATM    1  O1  UNL     1      -2.298  -1.446  -0.059  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.216  -0.804  -0.032  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.064  -1.446  -0.018  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.276  -0.697   0.013  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.415  -1.216   0.026  1.00  0.00           O  
HETATM    6  C3  UNL     1       1.190   0.749   0.031  1.00  0.00           C  
HETATM    7  O3  UNL     1       2.216   1.494   0.059  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.100   1.429   0.017  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.196   2.684   0.032  1.00  0.00           O  
HETATM   10  N2  UNL     1      -1.268   0.624  -0.014  1.00  0.00           N  
HETATM   11  H1  UNL     1       0.126  -2.486  -0.031  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.211   1.114  -0.024  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4   11
CONECT    4    5    5    6
CONECT    6    7    7    8
CONECT    8    9    9   10
CONECT   10   12
END
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SMILES for HMDB0002818 (Alloxan)

O=C1NC(=O)C(=O)C(=O)N1
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INCHI for HMDB0002818 (Alloxan)

InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,4,5,6(1H,3H)-PyrimidinetetroneChEBI
2,4,5,6-PyrimidinetetroneChEBI
2,4,5,6-TetraoxohexahydropyrimidineChEBI
5,6-DioxouracilChEBI
5-Oxobarbituric acidChEBI
AlloxaneChEBI
MesoxalylcarbamideChEBI
MesoxalylureaChEBI
NSC 7169ChEBI
PyrimidinetetroneChEBI
5-OxobarbitateGenerator
5-Oxobarbitic acidGenerator
2,4,5,6-PyrimidintetronHMDB
2,4,5,6-PyrimidintetroneHMDB
5-oxo-BarbiturateHMDB
5-oxo-Barbituric acidHMDB
Alloxan 7169HMDB
Alloxan tetrahydratHMDB
Mesoxalyl-ureaHMDB
Chemical FormulaC4H2N2O4
Average Molecular Weight142.0697
Monoisotopic Molecular Weight142.001456562
IUPAC Name1,3-diazinane-2,4,5,6-tetrone
Traditional Namealloxan
CAS Registry Number50-71-5
SMILES
O=C1NC(=O)C(=O)C(=O)N1
InChI Identifier
InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10)
InChI KeyHIMXGTXNXJYFGB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. 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
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentPyrimidones
Alternative Parents
Substituents
  • Pyrimidone
  • Hydropyrimidine
  • 2,5-dihydropyrimidine
  • Ketone
  • Carbonic acid derivative
  • Cyclic ketone
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point256 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-1.84BIOBYTE (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility10.2 g/LALOGPS
logP-0.85ALOGPS
logP-0.91ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)7.07ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area92.34 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.77 m³·mol⁻¹ChemAxon
Polarizability10.3 ųChemAxon
Number of Rings1ChemAxon
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]+129.14631661259
DarkChem[M-H]-126.10431661259
DeepCCS[M+H]+130.52130932474
DeepCCS[M-H]-126.88630932474
DeepCCS[M-2H]-164.45530932474
DeepCCS[M+Na]+139.5930932474
AllCCS[M+H]+129.232859911
AllCCS[M+H-H2O]+124.632859911
AllCCS[M+NH4]+133.632859911
AllCCS[M+Na]+134.832859911
AllCCS[M-H]-120.632859911
AllCCS[M+Na-2H]-122.232859911
AllCCS[M+HCOO]-124.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AlloxanO=C1NC(=O)C(=O)C(=O)N12936.4Standard polar33892256
AlloxanO=C1NC(=O)C(=O)C(=O)N11523.4Standard non polar33892256
AlloxanO=C1NC(=O)C(=O)C(=O)N11762.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Alloxan,1TMS,isomer #1C[Si](C)(C)N1C(=O)NC(=O)C(=O)C1=O1606.7Semi standard non polar33892256
Alloxan,1TMS,isomer #1C[Si](C)(C)N1C(=O)NC(=O)C(=O)C1=O1667.9Standard non polar33892256
Alloxan,1TMS,isomer #1C[Si](C)(C)N1C(=O)NC(=O)C(=O)C1=O3486.8Standard polar33892256
Alloxan,2TMS,isomer #1C[Si](C)(C)N1C(=O)C(=O)C(=O)N([Si](C)(C)C)C1=O1559.2Semi standard non polar33892256
Alloxan,2TMS,isomer #1C[Si](C)(C)N1C(=O)C(=O)C(=O)N([Si](C)(C)C)C1=O1647.3Standard non polar33892256
Alloxan,2TMS,isomer #1C[Si](C)(C)N1C(=O)C(=O)C(=O)N([Si](C)(C)C)C1=O2584.3Standard polar33892256
Alloxan,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)NC(=O)C(=O)C1=O1879.2Semi standard non polar33892256
Alloxan,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)NC(=O)C(=O)C1=O1949.2Standard non polar33892256
Alloxan,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)NC(=O)C(=O)C1=O3545.9Standard polar33892256
Alloxan,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)C(=O)C(=O)N([Si](C)(C)C(C)(C)C)C1=O2064.8Semi standard non polar33892256
Alloxan,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)C(=O)C(=O)N([Si](C)(C)C(C)(C)C)C1=O2114.9Standard non polar33892256
Alloxan,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)C(=O)C(=O)N([Si](C)(C)C(C)(C)C)C1=O2526.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Alloxan GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9500000000-d176d0d6fcffbf4934962017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Alloxan GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Alloxan Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-004i-9400000000-4493e387c163fd19672e2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alloxan Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-056r-9000000000-ebb9b8d2b3db01ac1b302012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alloxan Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-01ox-9000000000-e390f807cb6126c81a8e2012-07-25HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alloxan 10V, Positive-QTOFsplash10-0006-1900000000-5b8617c49e887cf6346c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alloxan 20V, Positive-QTOFsplash10-00di-9400000000-2cc94355c95e93b2971f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alloxan 40V, Positive-QTOFsplash10-00ku-9000000000-dd466f209ed4ed32dfc62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alloxan 10V, Negative-QTOFsplash10-0006-6900000000-4c1a6e3cf8a058b034cf2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alloxan 20V, Negative-QTOFsplash10-0006-9000000000-ae29c061699f170b84a22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alloxan 40V, Negative-QTOFsplash10-0006-9000000000-1d9fa304c38627a77f7d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alloxan 10V, Negative-QTOFsplash10-0006-4900000000-af3b61eae6a9fbb8e9a42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alloxan 20V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alloxan 40V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alloxan 10V, Positive-QTOFsplash10-0006-3900000000-7554f9bede8cd74601d82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alloxan 20V, Positive-QTOFsplash10-0006-9200000000-2e8e42582aa24cbd48bc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alloxan 40V, Positive-QTOFsplash10-014l-9000000000-87926f5a9b30254403572021-09-23Wishart 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 Locations
  • Cytoplasm (predicted from logP)
Biospecimen LocationsNot Available
Tissue Locations
  • Epidermis
  • Pancreas
  • Platelet
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 IDFDB023068
KNApSAcK IDC00019778
Chemspider ID5577
KEGG Compound IDC07599
BioCyc IDCPD-3684
BiGG IDNot Available
Wikipedia LinkAlloxan
METLIN ID252
PubChem Compound5781
PDB IDNot Available
ChEBI ID76451
Food Biomarker OntologyNot Available
VMH IDCE0074
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Mashima R, Nakanishi-Ueda T, Yamamoto Y: Simultaneous determination of methionine sulfoxide and methionine in blood plasma using gas chromatography-mass spectrometry. Anal Biochem. 2003 Feb 1;313(1):28-33. [PubMed:12576054 ]
  2. Dixon JL, Stoops JD, Parker JL, Laughlin MH, Weisman GA, Sturek M: Dyslipidemia and vascular dysfunction in diabetic pigs fed an atherogenic diet. Arterioscler Thromb Vasc Biol. 1999 Dec;19(12):2981-92. [PubMed:10591679 ]
  3. Sakai S, Endo Y, Ozawa N, Sugawara T, Kusaka A, Sayo T, Tagami H, Inoue S: Characteristics of the epidermis and stratum corneum of hairless mice with experimentally induced diabetes mellitus. J Invest Dermatol. 2003 Jan;120(1):79-85. [PubMed:12535201 ]
  4. Rayat GR, Rajotte RV, Ao Z, Korbutt GS: Microencapsulation of neonatal porcine islets: protection from human antibody/complement-mediated cytolysis in vitro and long-term reversal of diabetes in nude mice. Transplantation. 2000 Mar 27;69(6):1084-90. [PubMed:10762211 ]
  5. Otton R, Carvalho CR, Mendonca JR, Curi R: Low proliferation capacity of lymphocytes from alloxan-diabetic rats: involvement of high glucose and tyrosine phosphorylation of Shc and IRS-1. Life Sci. 2002 Oct 25;71(23):2759-71. [PubMed:12383882 ]
  6. Murata M, Imada M, Inoue S, Kawanishi S: Metal-mediated DNA damage induced by diabetogenic alloxan in the presence of NADH. Free Radic Biol Med. 1998 Sep;25(4-5):586-95. [PubMed:9741596 ]
  7. Kamilli I, Gresser U: Allopurinol and oxypurinol in human breast milk. Clin Investig. 1993 Feb;71(2):161-4. [PubMed:8461629 ]
  8. Murrell GA, Rapeport WG: Clinical pharmacokinetics of allopurinol. Clin Pharmacokinet. 1986 Sep-Oct;11(5):343-53. [PubMed:3536254 ]
  9. Vaughan LM, Gottehrer A: Effect of xanthine-related compounds on a theophylline assay using theophylline oxidase. Ann Pharmacother. 1992 Dec;26(12):1576-9. [PubMed:1482815 ]
  10. Luca VC, Mocanu V: [The history of experimental diabetes in Iasi ]. Rev Med Chir Soc Med Nat Iasi. 2003 Jan-Mar;107(1):227-31. [PubMed:14756003 ]
  11. Hande K, Reed E, Chabner B: Allopurinol kinetics. Clin Pharmacol Ther. 1978 May;23(5):598-605. [PubMed:639435 ]