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Showing metabocard for Oxonic Acid (HMDB0255998)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:13:42 UTC
Update Date2021-09-26 23:11:21 UTC
HMDB IDHMDB0255998
Secondary Accession NumbersNone
Metabolite Identification
Common NameOxonic Acid
DescriptionOteracil, also known as oxonic acid or oxonate, belongs to the class of organic compounds known as triazinones. Triazinones are compounds containing a triazine ring which bears a ketone group a carbon atom. Based on a literature review very few articles have been published on Oteracil. This compound has been identified in human blood as reported by (PMID: 31557052 ). Oxonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Oxonic Acid 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 HMDB0255998 (Oxonic Acid)


  Mrv0541 02231216462D          

 11 11  0  0  0  0            999 V2000
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
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3D MOL for HMDB0255998 (Oxonic Acid)

HMDB0255998
     RDKit          3D
Oxonic Acid
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.6457   -1.3272   -0.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003   -0.2148   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810    0.9238   -0.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -0.0807   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041    1.1396   -0.0215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2271    1.2877    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576    2.4732    0.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702    0.2277    0.0839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814   -0.9739   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150   -1.9910    0.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542   -1.1523   -0.0964 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073    1.3852    0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    0.3904    0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040   -2.0876   -0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
  3 12  1  0
  8 13  1  0
 11 14  1  0
M  END
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3D SDF for HMDB0255998 (Oxonic Acid)


  Mrv0541 02231216462D          

 11 11  0  0  0  0            999 V2000
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255998

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=NC(=O)NC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H3N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h(H,8,9)(H2,5,6,7,10,11)

> <INCHI_KEY>
RYYCJUAHISIHTL-UHFFFAOYSA-N

> <FORMULA>
C4H3N3O4

> <MOLECULAR_WEIGHT>
157.0843

> <EXACT_MASS>
157.012355599

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
11.878864716825156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-1.1811138146666667

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.254794449695061

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1398324005378955

> <JCHEM_POLAR_SURFACE_AREA>
107.85999999999999

> <JCHEM_REFRACTIVITY>
29.703100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0255998 (Oxonic Acid)

HMDB0255998
     RDKit          3D
Oxonic Acid
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.6457   -1.3272   -0.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003   -0.2148   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810    0.9238   -0.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -0.0807   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041    1.1396   -0.0215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2271    1.2877    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576    2.4732    0.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702    0.2277    0.0839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814   -0.9739   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150   -1.9910    0.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542   -1.1523   -0.0964 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073    1.3852    0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    0.3904    0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040   -2.0876   -0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
  3 12  1  0
  8 13  1  0
 11 14  1  0
M  END
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PDB for HMDB0255998 (Oxonic Acid)

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       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    4                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0255998 (Oxonic Acid)

COMPND    HMDB0255998
HETATM    1  O1  UNL     1       2.646  -1.327  -0.286  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.100  -0.215  -0.206  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.881   0.924  -0.211  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.659  -0.081  -0.107  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.104   1.140  -0.022  1.00  0.00           N  
HETATM    6  C3  UNL     1      -1.227   1.288   0.071  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.658   2.473   0.147  1.00  0.00           O  
HETATM    8  N2  UNL     1      -2.070   0.228   0.084  1.00  0.00           N  
HETATM    9  C4  UNL     1      -1.481  -0.974  -0.003  1.00  0.00           C  
HETATM   10  O4  UNL     1      -2.215  -1.991   0.005  1.00  0.00           O  
HETATM   11  N3  UNL     1      -0.154  -1.152  -0.096  1.00  0.00           N  
HETATM   12  H1  UNL     1       3.207   1.385   0.631  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.096   0.390   0.157  1.00  0.00           H  
HETATM   14  H3  UNL     1       0.304  -2.088  -0.164  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   12
CONECT    4    5    5   11
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   13
CONECT    9   10   10   11
CONECT   11   14
END
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SMILES for HMDB0255998 (Oxonic Acid)

OC(=O)C1=NC(=O)NC(=O)N1
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INCHI for HMDB0255998 (Oxonic Acid)

InChI=1S/C4H3N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h(H,8,9)(H2,5,6,7,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,4,5,6-Tetrahydro-4,6-dioxo-1,3,5-triazine-2-carboxylic acidChEBI
Oxonic acidChEBI
1,4,5,6-Tetrahydro-4,6-dioxo-1,3,5-triazine-2-carboxylateGenerator
OxonateGenerator
5-AzaorotateGenerator
Chemical FormulaC4H3N3O4
Average Molecular Weight157.0843
Monoisotopic Molecular Weight157.012355599
IUPAC Name4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxylic acid
Traditional Nameoxonic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=NC(=O)NC(=O)N1
InChI Identifier
InChI=1S/C4H3N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h(H,8,9)(H2,5,6,7,10,11)
InChI KeyRYYCJUAHISIHTL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triazinones. Triazinones are compounds containing a triazine ring which bears a ketone group a carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazines
Sub ClassTriazinones
Direct ParentTriazinones
Alternative Parents
Substituents
  • Triazinone
  • 1,3,5-triazine
  • Heteroaromatic compound
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Not AvailableNot 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-1.1ALOGPS
logP-1.2ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)2.14ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area107.86 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity29.7 m³·mol⁻¹ChemAxon
Polarizability11.88 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
DeepCCS[M+H]+129.5930932474
DeepCCS[M-H]-126.43630932474
DeepCCS[M-2H]-163.37730932474
DeepCCS[M+Na]+138.50230932474
AllCCS[M+H]+133.332859911
AllCCS[M+H-H2O]+128.832859911
AllCCS[M+NH4]+137.432859911
AllCCS[M+Na]+138.632859911
AllCCS[M-H]-124.632859911
AllCCS[M+Na-2H]-126.032859911
AllCCS[M+HCOO]-127.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Oxonic AcidOC(=O)C1=NC(=O)NC(=O)N12579.8Standard polar33892256
Oxonic AcidOC(=O)C1=NC(=O)NC(=O)N11546.0Standard non polar33892256
Oxonic AcidOC(=O)C1=NC(=O)NC(=O)N11985.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Oxonic Acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=NC(=O)N([Si](C)(C)C)C(=O)[NH]11807.0Semi standard non polar33892256
Oxonic Acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=NC(=O)N([Si](C)(C)C)C(=O)[NH]11875.9Standard non polar33892256
Oxonic Acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=NC(=O)N([Si](C)(C)C)C(=O)[NH]12411.4Standard polar33892256
Oxonic Acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C1=NC(=O)[NH]C(=O)N1[Si](C)(C)C1801.0Semi standard non polar33892256
Oxonic Acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C1=NC(=O)[NH]C(=O)N1[Si](C)(C)C1849.0Standard non polar33892256
Oxonic Acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C1=NC(=O)[NH]C(=O)N1[Si](C)(C)C2397.1Standard polar33892256
Oxonic Acid,2TMS,isomer #3C[Si](C)(C)N1C(C(=O)O)=NC(=O)N([Si](C)(C)C)C1=O1813.4Semi standard non polar33892256
Oxonic Acid,2TMS,isomer #3C[Si](C)(C)N1C(C(=O)O)=NC(=O)N([Si](C)(C)C)C1=O1863.0Standard non polar33892256
Oxonic Acid,2TMS,isomer #3C[Si](C)(C)N1C(C(=O)O)=NC(=O)N([Si](C)(C)C)C1=O2439.2Standard polar33892256
Oxonic Acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=NC(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C1945.6Semi standard non polar33892256
Oxonic Acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=NC(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C1929.9Standard non polar33892256
Oxonic Acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=NC(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C2131.1Standard polar33892256
Oxonic Acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]12215.9Semi standard non polar33892256
Oxonic Acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]12279.3Standard non polar33892256
Oxonic Acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]12489.6Standard polar33892256
Oxonic Acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=NC(=O)[NH]C(=O)N1[Si](C)(C)C(C)(C)C2209.4Semi standard non polar33892256
Oxonic Acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=NC(=O)[NH]C(=O)N1[Si](C)(C)C(C)(C)C2262.4Standard non polar33892256
Oxonic Acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=NC(=O)[NH]C(=O)N1[Si](C)(C)C(C)(C)C2476.3Standard polar33892256
Oxonic Acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(C(=O)O)=NC(=O)N([Si](C)(C)C(C)(C)C)C1=O2266.2Semi standard non polar33892256
Oxonic Acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(C(=O)O)=NC(=O)N([Si](C)(C)C(C)(C)C)C1=O2298.4Standard non polar33892256
Oxonic Acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(C(=O)O)=NC(=O)N([Si](C)(C)C(C)(C)C)C1=O2466.4Standard polar33892256
Oxonic Acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C2448.6Semi standard non polar33892256
Oxonic Acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C2550.2Standard non polar33892256
Oxonic Acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C2448.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Oxonic Acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0btc-6900000000-34b6e7bba61e7b10d94a2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Oxonic Acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Oxonic Acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Oxonic Acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Oxonic Acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Oxonic Acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Oxonic Acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Oxonic Acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxonic Acid 10V, Positive-QTOFsplash10-0a4i-0900000000-7bda3c07aaca13098b512017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxonic Acid 20V, Positive-QTOFsplash10-066r-2900000000-46fc0320c3a61287f3932017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxonic Acid 40V, Positive-QTOFsplash10-00ku-9000000000-c4c8e518a4d782cb14932017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxonic Acid 10V, Negative-QTOFsplash10-08fr-2900000000-aa6cf5d71d8a50fd257c2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxonic Acid 20V, Negative-QTOFsplash10-0006-9000000000-98a9d0f25900b0e72fa12017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxonic Acid 40V, Negative-QTOFsplash10-000f-9000000000-2f35f6fb70d5fb1c725d2017-07-26Wishart 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 IDDB03209
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4443
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID30863
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. 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 ]