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Showing metabocard for 7-Methyluric acid (HMDB0011107)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2008-10-16 22:26:25 UTC
Update Date2023-02-21 17:17:27 UTC
HMDB IDHMDB0011107
Secondary Accession Numbers
  • HMDB11107
Metabolite Identification
Common Name7-Methyluric acid
Description7-Methyluric acid, also known as 7-methylate, belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. 7-Methyluric acid is the minor urinary metabolites of caffeine. 7-Methyluric acid is an extremely weak basic (essentially neutral) compound (based on its pKa). 7-Methyluric acid exists in all living organisms, ranging from bacteria to humans. 7-methyluric acid can be biosynthesized from 7-methylxanthine through its interaction with the enzyme xanthine dehydrogenase/oxidase. In humans, 7-methyluric acid is involved in caffeine metabolism.
Structure
Data?1676999847
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0011107 (7-Methyluric acid)


  Mrv1652309042000342D          

 13 14  0  0  0  0            999 V2000
   -0.3984   -2.1500    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   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
   -1.4534   -0.6979    0.0000 O   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  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
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
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3D MOL for HMDB0011107 (7-Methyluric acid)

HMDB0011107
     RDKit          3D
7-Methyluric acid
 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.5581   -0.5835    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861    0.2561   -0.0939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609    1.5791   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256    2.2639   -0.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977    1.9761   -0.5278 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    0.9226   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565    0.7144   -0.4485 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -0.5178   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340   -0.6899   -0.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187   -1.5881    0.0177 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909   -1.3874    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -2.3480    0.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -0.1536   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4424   -1.5184   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569   -0.7940    1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583   -0.0642   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197    2.9354   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832    1.5333   -0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -2.5358    0.1688 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  2  1  0
 13  6  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  7 18  1  0
 10 19  1  0
M  END
Download

3D SDF for HMDB0011107 (7-Methyluric acid)


  Mrv1652309042000342D          

 13 14  0  0  0  0            999 V2000
   -0.3984   -2.1500    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   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
   -1.4534   -0.6979    0.0000 O   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  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
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011107

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(=O)NC2=C1C(=O)NC(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13)

> <INCHI_KEY>
YHNNPKUFPWLTOP-UHFFFAOYSA-N

> <FORMULA>
C6H6N4O3

> <MOLECULAR_WEIGHT>
182.1368

> <EXACT_MASS>
182.043990078

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
16.00351140913572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-methyl-7H-purine-2,6,8-triol

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
0.931471851

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.75778117919651

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.657959565973655

> <JCHEM_PKA_STRONGEST_BASIC>
-1.068390802761709

> <JCHEM_POLAR_SURFACE_AREA>
104.29

> <JCHEM_REFRACTIVITY>
43.77779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methyluric acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0011107 (7-Methyluric acid)

HMDB0011107
     RDKit          3D
7-Methyluric acid
 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.5581   -0.5835    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861    0.2561   -0.0939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609    1.5791   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256    2.2639   -0.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977    1.9761   -0.5278 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    0.9226   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565    0.7144   -0.4485 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -0.5178   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340   -0.6899   -0.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187   -1.5881    0.0177 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909   -1.3874    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -2.3480    0.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -0.1536   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4424   -1.5184   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569   -0.7940    1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583   -0.0642   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197    2.9354   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832    1.5333   -0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -2.5358    0.1688 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  2  1  0
 13  6  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  7 18  1  0
 10 19  1  0
M  END
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PDB for HMDB0011107 (7-Methyluric acid)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.198   0.237   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.530  -4.383   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.713  -1.303   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    3   10                                                  
CONECT   10    9                                                            
CONECT   11    4   12                                                       
CONECT   12   11    2   13                                                  
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0011107 (7-Methyluric acid)

COMPND    HMDB0011107
HETATM    1  C1  UNL     1      -2.558  -0.584   0.160  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.386   0.256  -0.094  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.361   1.579  -0.353  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.426   2.264  -0.404  1.00  0.00           O  
HETATM    5  N2  UNL     1      -0.098   1.976  -0.528  1.00  0.00           N  
HETATM    6  C3  UNL     1       0.727   0.923  -0.387  1.00  0.00           C  
HETATM    7  N3  UNL     1       2.056   0.714  -0.449  1.00  0.00           N  
HETATM    8  C4  UNL     1       2.589  -0.518  -0.250  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.834  -0.690  -0.312  1.00  0.00           O  
HETATM   10  N4  UNL     1       1.819  -1.588   0.018  1.00  0.00           N  
HETATM   11  C5  UNL     1       0.491  -1.387   0.081  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.282  -2.348   0.328  1.00  0.00           O  
HETATM   13  C6  UNL     1      -0.100  -0.154  -0.113  1.00  0.00           C  
HETATM   14  H1  UNL     1      -2.442  -1.518  -0.421  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.557  -0.794   1.242  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.458  -0.064  -0.184  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.220   2.935  -0.739  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.683   1.533  -0.656  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.249  -2.536   0.169  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   13
CONECT    3    4    4    5
CONECT    5    6   17
CONECT    6    7   13   13
CONECT    7    8   18
CONECT    8    9    9   10
CONECT   10   11   19
CONECT   11   12   12   13
END
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SMILES for HMDB0011107 (7-Methyluric acid)

CN1C(=O)NC2=C1C(=O)NC(=O)N2
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INCHI for HMDB0011107 (7-Methyluric acid)

InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
7-MethylateGenerator
7-Methylic acidGenerator
Chemical FormulaC6H6N4O3
Average Molecular Weight182.1368
Monoisotopic Molecular Weight182.043990078
IUPAC Name7-methyl-7H-purine-2,6,8-triol
Traditional Name7-methyluric acid
CAS Registry NumberNot Available
SMILES
CN1C(=O)NC2=C1C(=O)NC(=O)N2
InChI Identifier
InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13)
InChI KeyYHNNPKUFPWLTOP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct ParentXanthines
Alternative Parents
Substituents
  • Xanthine
  • 6-oxopurine
  • Purinone
  • Alkaloid or derivatives
  • Pyrimidone
  • N-substituted imidazole
  • Pyrimidine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Vinylogous amide
  • Lactam
  • Urea
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
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 Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-MetCCS_train_neg129.34830932474
[M-H]-Not Available129.348http://allccs.zhulab.cn/database/detail?ID=AllCCS00000362
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.71 g/LALOGPS
logP-1ALOGPS
logP0.93ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)9.66ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.29 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.78 m³·mol⁻¹ChemAxon
Polarizability16 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]+139.4731661259
DarkChem[M-H]-136.03931661259
DeepCCS[M+H]+131.01330932474
DeepCCS[M-H]-128.42530932474
DeepCCS[M-2H]-164.33530932474
DeepCCS[M+Na]+139.62830932474
AllCCS[M+H]+139.232859911
AllCCS[M+H-H2O]+134.932859911
AllCCS[M+NH4]+143.232859911
AllCCS[M+Na]+144.432859911
AllCCS[M-H]-134.232859911
AllCCS[M+Na-2H]-134.732859911
AllCCS[M+HCOO]-135.232859911

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, 2022.2.5 minutes32390414
Predicted by Siyang on May 30, 20229.2554 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.73 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid450.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid321.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid62.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid195.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid42.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid275.8 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 Acid253.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)417.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid596.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid120.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid680.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid189.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid228.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate693.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA306.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water256.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
7-Methyluric acidCN1C(=O)NC2=C1C(=O)NC(=O)N22873.5Standard polar33892256
7-Methyluric acidCN1C(=O)NC2=C1C(=O)NC(=O)N22035.1Standard non polar33892256
7-Methyluric acidCN1C(=O)NC2=C1C(=O)NC(=O)N22436.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
7-Methyluric acid,1TMS,isomer #1CN1C(=O)N([Si](C)(C)C)C2=C1C(=O)[NH]C(=O)[NH]21960.3Semi standard non polar33892256
7-Methyluric acid,1TMS,isomer #1CN1C(=O)N([Si](C)(C)C)C2=C1C(=O)[NH]C(=O)[NH]22177.1Standard non polar33892256
7-Methyluric acid,1TMS,isomer #1CN1C(=O)N([Si](C)(C)C)C2=C1C(=O)[NH]C(=O)[NH]22965.9Standard polar33892256
7-Methyluric acid,1TMS,isomer #2CN1C(=O)[NH]C2=C1C(=O)N([Si](C)(C)C)C(=O)[NH]22033.3Semi standard non polar33892256
7-Methyluric acid,1TMS,isomer #2CN1C(=O)[NH]C2=C1C(=O)N([Si](C)(C)C)C(=O)[NH]22247.7Standard non polar33892256
7-Methyluric acid,1TMS,isomer #2CN1C(=O)[NH]C2=C1C(=O)N([Si](C)(C)C)C(=O)[NH]22953.0Standard polar33892256
7-Methyluric acid,1TMS,isomer #3CN1C(=O)[NH]C2=C1C(=O)[NH]C(=O)N2[Si](C)(C)C1990.4Semi standard non polar33892256
7-Methyluric acid,1TMS,isomer #3CN1C(=O)[NH]C2=C1C(=O)[NH]C(=O)N2[Si](C)(C)C2209.5Standard non polar33892256
7-Methyluric acid,1TMS,isomer #3CN1C(=O)[NH]C2=C1C(=O)[NH]C(=O)N2[Si](C)(C)C2914.0Standard polar33892256
7-Methyluric acid,2TMS,isomer #1CN1C(=O)N([Si](C)(C)C)C2=C1C(=O)[NH]C(=O)N2[Si](C)(C)C1948.1Semi standard non polar33892256
7-Methyluric acid,2TMS,isomer #1CN1C(=O)N([Si](C)(C)C)C2=C1C(=O)[NH]C(=O)N2[Si](C)(C)C2279.3Standard non polar33892256
7-Methyluric acid,2TMS,isomer #1CN1C(=O)N([Si](C)(C)C)C2=C1C(=O)[NH]C(=O)N2[Si](C)(C)C2512.2Standard polar33892256
7-Methyluric acid,2TMS,isomer #2CN1C(=O)N([Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(=O)[NH]22018.4Semi standard non polar33892256
7-Methyluric acid,2TMS,isomer #2CN1C(=O)N([Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(=O)[NH]22254.3Standard non polar33892256
7-Methyluric acid,2TMS,isomer #2CN1C(=O)N([Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(=O)[NH]22512.6Standard polar33892256
7-Methyluric acid,2TMS,isomer #3CN1C(=O)[NH]C2=C1C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C2007.9Semi standard non polar33892256
7-Methyluric acid,2TMS,isomer #3CN1C(=O)[NH]C2=C1C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C2271.8Standard non polar33892256
7-Methyluric acid,2TMS,isomer #3CN1C(=O)[NH]C2=C1C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C2535.0Standard polar33892256
7-Methyluric acid,3TMS,isomer #1CN1C(=O)N([Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C2146.7Semi standard non polar33892256
7-Methyluric acid,3TMS,isomer #1CN1C(=O)N([Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C2273.0Standard non polar33892256
7-Methyluric acid,3TMS,isomer #1CN1C(=O)N([Si](C)(C)C)C2=C1C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C2280.2Standard polar33892256
7-Methyluric acid,1TBDMS,isomer #1CN1C(=O)N([Si](C)(C)C(C)(C)C)C2=C1C(=O)[NH]C(=O)[NH]22137.9Semi standard non polar33892256
7-Methyluric acid,1TBDMS,isomer #1CN1C(=O)N([Si](C)(C)C(C)(C)C)C2=C1C(=O)[NH]C(=O)[NH]22421.7Standard non polar33892256
7-Methyluric acid,1TBDMS,isomer #1CN1C(=O)N([Si](C)(C)C(C)(C)C)C2=C1C(=O)[NH]C(=O)[NH]22891.8Standard polar33892256
7-Methyluric acid,1TBDMS,isomer #2CN1C(=O)[NH]C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]22230.1Semi standard non polar33892256
7-Methyluric acid,1TBDMS,isomer #2CN1C(=O)[NH]C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]22444.3Standard non polar33892256
7-Methyluric acid,1TBDMS,isomer #2CN1C(=O)[NH]C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]22904.1Standard polar33892256
7-Methyluric acid,1TBDMS,isomer #3CN1C(=O)[NH]C2=C1C(=O)[NH]C(=O)N2[Si](C)(C)C(C)(C)C2177.2Semi standard non polar33892256
7-Methyluric acid,1TBDMS,isomer #3CN1C(=O)[NH]C2=C1C(=O)[NH]C(=O)N2[Si](C)(C)C(C)(C)C2417.9Standard non polar33892256
7-Methyluric acid,1TBDMS,isomer #3CN1C(=O)[NH]C2=C1C(=O)[NH]C(=O)N2[Si](C)(C)C(C)(C)C2853.1Standard polar33892256
7-Methyluric acid,2TBDMS,isomer #1CN1C(=O)N([Si](C)(C)C(C)(C)C)C2=C1C(=O)[NH]C(=O)N2[Si](C)(C)C(C)(C)C2340.0Semi standard non polar33892256
7-Methyluric acid,2TBDMS,isomer #1CN1C(=O)N([Si](C)(C)C(C)(C)C)C2=C1C(=O)[NH]C(=O)N2[Si](C)(C)C(C)(C)C2683.8Standard non polar33892256
7-Methyluric acid,2TBDMS,isomer #1CN1C(=O)N([Si](C)(C)C(C)(C)C)C2=C1C(=O)[NH]C(=O)N2[Si](C)(C)C(C)(C)C2586.2Standard polar33892256
7-Methyluric acid,2TBDMS,isomer #2CN1C(=O)N([Si](C)(C)C(C)(C)C)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]22402.1Semi standard non polar33892256
7-Methyluric acid,2TBDMS,isomer #2CN1C(=O)N([Si](C)(C)C(C)(C)C)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]22650.6Standard non polar33892256
7-Methyluric acid,2TBDMS,isomer #2CN1C(=O)N([Si](C)(C)C(C)(C)C)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]22585.0Standard polar33892256
7-Methyluric acid,2TBDMS,isomer #3CN1C(=O)[NH]C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C2411.1Semi standard non polar33892256
7-Methyluric acid,2TBDMS,isomer #3CN1C(=O)[NH]C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C2679.0Standard non polar33892256
7-Methyluric acid,2TBDMS,isomer #3CN1C(=O)[NH]C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C2602.2Standard polar33892256
7-Methyluric acid,3TBDMS,isomer #1CN1C(=O)N([Si](C)(C)C(C)(C)C)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C2607.2Semi standard non polar33892256
7-Methyluric acid,3TBDMS,isomer #1CN1C(=O)N([Si](C)(C)C(C)(C)C)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C2887.3Standard non polar33892256
7-Methyluric acid,3TBDMS,isomer #1CN1C(=O)N([Si](C)(C)C(C)(C)C)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C2590.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 7-Methyluric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-03ei-1900000000-48944d897b1adbf7ce062017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Methyluric acid 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 - 7-Methyluric acid Orbitrap 4V, positive-QTOFsplash10-001i-0900000000-d047affd76adf79850f12020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 7-Methyluric acid Orbitrap 5V, positive-QTOFsplash10-001i-0900000000-586897d99a4bf96f59e92020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 7-Methyluric acid Orbitrap 5V, positive-QTOFsplash10-001i-0900000000-76edc65ffad189950def2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 7-Methyluric acid Orbitrap 6V, positive-QTOFsplash10-001i-0900000000-98bd5bea3d7112e121f72020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 7-Methyluric acid Orbitrap 7V, positive-QTOFsplash10-015c-0900000000-9bc9bace27b6ee9a64922020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 7-Methyluric acid Orbitrap 9V, positive-QTOFsplash10-014i-3900000000-0f68eaedf01ce0b10f9e2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 7-Methyluric acid Orbitrap 11V, positive-QTOFsplash10-014i-9600000000-44337706f27a0c5257a02020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 7-Methyluric acid Orbitrap 14V, positive-QTOFsplash10-014i-9100000000-5daafdc771ce214d9f0c2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 7-Methyluric acid Orbitrap 17V, positive-QTOFsplash10-014i-9000000000-d2d2560858af2ff102562020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 7-Methyluric acid Orbitrap 21V, positive-QTOFsplash10-014i-9000000000-af480b14991f0c34f8c92020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 7-Methyluric acid n/a 12V, positive-QTOFsplash10-014l-0900000000-7ad68dcc2845f05219342020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 7-Methyluric acid n/a 12V, positive-QTOFsplash10-014i-9000000000-f647da344adbdf7bfb1b2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 7-Methyluric acid n/a 12V, positive-QTOFsplash10-03di-0900000000-31bc5353954a5354da022020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 7-Methyluric acid n/a 12V, positive-QTOFsplash10-000i-0900000000-e15d4534ccde7995ef2c2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 7-Methyluric acid n/a 12V, positive-QTOFsplash10-03di-0900000000-8cd35e2b2191f4fb94a12020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 7-Methyluric acid Orbitrap 4V, positive-QTOFsplash10-0006-1900000000-0ea800756f4ab5ea3d252020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 7-Methyluric acid Orbitrap 5V, positive-QTOFsplash10-0006-4900000000-eb83967fc3d3b0d6d8f72020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 7-Methyluric acid Orbitrap 6V, positive-QTOFsplash10-014l-9600000000-f093dd738be634d15c182020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 7-Methyluric acid Orbitrap 8V, positive-QTOFsplash10-014i-9200000000-4325df2e79ca823ab3752020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyluric acid 10V, Positive-QTOFsplash10-001i-0900000000-dc350a0d473282f926d82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyluric acid 20V, Positive-QTOFsplash10-003u-1900000000-a13ac64bd9ab51761cdd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyluric acid 40V, Positive-QTOFsplash10-000f-9400000000-81688eb86cc318dfd7bb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyluric acid 10V, Negative-QTOFsplash10-001i-0900000000-cf50c6b34fdb182cc93c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyluric acid 20V, Negative-QTOFsplash10-001r-1900000000-42d1e6a7e4e45ebdf17f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyluric acid 40V, Negative-QTOFsplash10-0006-9200000000-7a39d0c29427d4f8cf7f2017-09-01Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H 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
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027890
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC16355
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69160
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 ReferencesNot Available

Enzymes

Enzyme Details
1. Xanthine dehydrogenase/oxidase
General function:
Involved in oxidoreductase activity
Specific function:
Key enzyme in purine degradation. Catalyzes the oxidation of hypoxanthine to xanthine. Catalyzes the oxidation of xanthine to uric acid. Contributes to the generation of reactive oxygen species. Has also low oxidase activity towards aldehydes (in vitro).
Gene Name:
XDH
Uniprot ID:
P47989
Molecular weight:
146422.99
Reactions
7-Methylxanthine + Oxygen + Water → 7-Methyluric acid + Hydrogen peroxidedetails