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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-01-09 12:11:20 UTC

Update Date

2023-02-21 17:29:13 UTC

HMDB ID

HMDB0059704

Secondary Accession Numbers

HMDB59704

Metabolite Identification

Common Name

3,9-Dimethyluric acid

Description

3,9-Dimethyluric acid, also known as 3,9-dimethylate, 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. 3,9-Dimethyluric acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

55441-62-8.mol
  Mrv0541 01091312042D          

 14 15  0  0  0  0            999 V2000
   -0.0307   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -0.6594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812   -0.8240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983    0.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912    0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901    0.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052   -0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812   -1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091    0.4056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971    1.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151    0.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151   -0.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059704

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(=O)NC2=C1N(C)C(=O)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N4O3/c1-10-5-3(8-6(10)13)4(12)9-7(14)11(5)2/h1-2H3,(H,8,13)(H,9,12,14)

> <INCHI_KEY>
HCUXKVFCFSVKHK-UHFFFAOYSA-N

> <FORMULA>
C7H8N4O3

> <MOLECULAR_WEIGHT>
196.1634

> <EXACT_MASS>
196.059640142

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.602604485093877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,9-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-1.0968408043333333

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.02126385712693

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.692294400067039

> <JCHEM_PKA_STRONGEST_BASIC>
-5.988040925677165

> <JCHEM_POLAR_SURFACE_AREA>
81.75

> <JCHEM_REFRACTIVITY>
55.422

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,9-dimethyl-1,7-dihydropurine-2,6,8-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-JAN-13   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 55441-62-8.mol                                    
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JAN-13         0                                  
HETATM    1  C   UNK     0      -0.057  -0.757   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.046   0.768   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.512  -1.231   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       1.272  -1.538   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      -1.490   1.257   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.290   1.534   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.408   0.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.990  -2.697   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.623  -0.768   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.272  -3.075   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.630   0.757   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       1.301   3.075   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -3.948   0.043   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.948  -1.549   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9   10                                                  
CONECT    5    2    7                                                       
CONECT    6    2   11   12                                                  
CONECT    7    3    5   13                                                  
CONECT    8    3                                                            
CONECT    9    4   14   11                                                  
CONECT   10    4                                                            
CONECT   11    6    9                                                       
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14    9                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,9-Dimethylate	Generator
3,9-Dimethylic acid	Generator

Chemical Formula

C₇H₈N₄O₃

Average Molecular Weight

196.1634

Monoisotopic Molecular Weight

196.059640142

IUPAC Name

3,9-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione

Traditional Name

3,9-dimethyl-1,7-dihydropurine-2,6,8-trione

CAS Registry Number

Not Available

SMILES

CN1C(=O)NC2=C1N(C)C(=O)NC2=O

InChI Identifier

InChI=1S/C7H8N4O3/c1-10-5-3(8-6(10)13)4(12)9-7(14)11(5)2/h1-2H3,(H,8,13)(H,9,12,14)

InChI Key

HCUXKVFCFSVKHK-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Xanthines

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 Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 19754154)

Source

Exogenous

Exogenous (HMDB: HMDB0059704)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	10.1 g/L	ALOGPS
logP	-0.73	ALOGPS
logP	-1.1	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	7.69	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	81.75 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	55.42 m³·mol⁻¹	ChemAxon
Polarizability	17.6 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	142.743	31661259
DarkChem	[M-H]-	140.463	31661259
DeepCCS	[M+H]+	132.837	30932474
DeepCCS	[M-H]-	130.442	30932474
DeepCCS	[M-2H]-	165.774	30932474
DeepCCS	[M+Na]+	140.861	30932474
AllCCS	[M+H]+	140.6	32859911
AllCCS	[M+H-H2O]+	136.4	32859911
AllCCS	[M+NH4]+	144.5	32859911
AllCCS	[M+Na]+	145.6	32859911
AllCCS	[M-H]-	139.5	32859911
AllCCS	[M+Na-2H]-	139.9	32859911
AllCCS	[M+HCOO]-	140.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	2.79 minutes	32390414
Predicted by Siyang on May 30, 2022	9.4111 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.02 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	828.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	290.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	76.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	47.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	252.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	299.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	81.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	623.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	346.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	804.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	215.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	204.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	581.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	181.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	186.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,9-Dimethyluric acid	CN1C(=O)NC2=C1N(C)C(=O)NC2=O	2836.1	Standard polar	33892256
3,9-Dimethyluric acid	CN1C(=O)NC2=C1N(C)C(=O)NC2=O	2094.7	Standard non polar	33892256
3,9-Dimethyluric acid	CN1C(=O)NC2=C1N(C)C(=O)NC2=O	2227.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,9-Dimethyluric acid,1TMS,isomer #1	CN1C(=O)[NH]C(=O)C2=C1N(C)C(=O)N2[Si](C)(C)C	1976.2	Semi standard non polar	33892256
3,9-Dimethyluric acid,1TMS,isomer #1	CN1C(=O)[NH]C(=O)C2=C1N(C)C(=O)N2[Si](C)(C)C	2200.2	Standard non polar	33892256
3,9-Dimethyluric acid,1TMS,isomer #1	CN1C(=O)[NH]C(=O)C2=C1N(C)C(=O)N2[Si](C)(C)C	2877.9	Standard polar	33892256
3,9-Dimethyluric acid,1TMS,isomer #2	CN1C(=O)[NH]C2=C1N(C)C(=O)N([Si](C)(C)C)C2=O	2036.1	Semi standard non polar	33892256
3,9-Dimethyluric acid,1TMS,isomer #2	CN1C(=O)[NH]C2=C1N(C)C(=O)N([Si](C)(C)C)C2=O	2212.2	Standard non polar	33892256
3,9-Dimethyluric acid,1TMS,isomer #2	CN1C(=O)[NH]C2=C1N(C)C(=O)N([Si](C)(C)C)C2=O	2963.7	Standard polar	33892256
3,9-Dimethyluric acid,2TMS,isomer #1	CN1C(=O)N([Si](C)(C)C)C(=O)C2=C1N(C)C(=O)N2[Si](C)(C)C	2012.6	Semi standard non polar	33892256
3,9-Dimethyluric acid,2TMS,isomer #1	CN1C(=O)N([Si](C)(C)C)C(=O)C2=C1N(C)C(=O)N2[Si](C)(C)C	2228.2	Standard non polar	33892256
3,9-Dimethyluric acid,2TMS,isomer #1	CN1C(=O)N([Si](C)(C)C)C(=O)C2=C1N(C)C(=O)N2[Si](C)(C)C	2483.1	Standard polar	33892256
3,9-Dimethyluric acid,1TBDMS,isomer #1	CN1C(=O)[NH]C(=O)C2=C1N(C)C(=O)N2[Si](C)(C)C(C)(C)C	2153.9	Semi standard non polar	33892256
3,9-Dimethyluric acid,1TBDMS,isomer #1	CN1C(=O)[NH]C(=O)C2=C1N(C)C(=O)N2[Si](C)(C)C(C)(C)C	2401.7	Standard non polar	33892256
3,9-Dimethyluric acid,1TBDMS,isomer #1	CN1C(=O)[NH]C(=O)C2=C1N(C)C(=O)N2[Si](C)(C)C(C)(C)C	2838.8	Standard polar	33892256
3,9-Dimethyluric acid,1TBDMS,isomer #2	CN1C(=O)[NH]C2=C1N(C)C(=O)N([Si](C)(C)C(C)(C)C)C2=O	2220.8	Semi standard non polar	33892256
3,9-Dimethyluric acid,1TBDMS,isomer #2	CN1C(=O)[NH]C2=C1N(C)C(=O)N([Si](C)(C)C(C)(C)C)C2=O	2406.4	Standard non polar	33892256
3,9-Dimethyluric acid,1TBDMS,isomer #2	CN1C(=O)[NH]C2=C1N(C)C(=O)N([Si](C)(C)C(C)(C)C)C2=O	2912.0	Standard polar	33892256
3,9-Dimethyluric acid,2TBDMS,isomer #1	CN1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=C1N(C)C(=O)N2[Si](C)(C)C(C)(C)C	2391.8	Semi standard non polar	33892256
3,9-Dimethyluric acid,2TBDMS,isomer #1	CN1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=C1N(C)C(=O)N2[Si](C)(C)C(C)(C)C	2628.0	Standard non polar	33892256
3,9-Dimethyluric acid,2TBDMS,isomer #1	CN1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=C1N(C)C(=O)N2[Si](C)(C)C(C)(C)C	2598.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,9-Dimethyluric acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f9b-1900000000-6d5779d4bfef9bc60a91	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,9-Dimethyluric acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,9-Dimethyluric acid 10V, Positive-QTOF	splash10-0002-0900000000-2adb3eb12eaa4e5a9d33	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,9-Dimethyluric acid 20V, Positive-QTOF	splash10-0002-0900000000-73cdf78fc145e40f6dd1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,9-Dimethyluric acid 40V, Positive-QTOF	splash10-0006-9200000000-32e1c6dbe2f0495cfed0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,9-Dimethyluric acid 10V, Negative-QTOF	splash10-0002-0900000000-8b1148b43ea8c29c63a6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,9-Dimethyluric acid 20V, Negative-QTOF	splash10-0f6t-0900000000-6ca1b1312442ef3d832b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,9-Dimethyluric acid 40V, Negative-QTOF	splash10-0006-9500000000-592bc15f9f5aac8b69a9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,9-Dimethyluric acid 10V, Positive-QTOF	splash10-0002-0900000000-0e499ff6f23e328dc54a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,9-Dimethyluric acid 20V, Positive-QTOF	splash10-0002-0900000000-0d517474bf44ef9eab65	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,9-Dimethyluric acid 40V, Positive-QTOF	splash10-0udj-7900000000-da1ed049c19b7b278de7	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,9-Dimethyluric acid 10V, Negative-QTOF	splash10-0002-0900000000-8ba3918ee48755b0ba1a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,9-Dimethyluric acid 20V, Negative-QTOF	splash10-0002-1900000000-4538d998d29956321f2e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,9-Dimethyluric acid 40V, Negative-QTOF	splash10-0006-9100000000-d4a90d3a99e4bff75766	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	19754154	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

108713

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Poje N, Poje M: An unusual oxidative ring transformation of purine to imidazo[1,5-c]imidazole. Org Lett. 2003 Nov 13;5(23):4265-8. [PubMed:14601976 ]

Showing metabocard for 3,9-Dimethyluric acid (HMDB0059704)

MOL for HMDB0059704 (3,9-Dimethyluric acid)

3D MOL for HMDB0059704 (3,9-Dimethyluric acid)

3D SDF for HMDB0059704 (3,9-Dimethyluric acid)

3D-SDF for HMDB0059704 (3,9-Dimethyluric acid)

PDB for HMDB0059704 (3,9-Dimethyluric acid)

3D PDB for HMDB0059704 (3,9-Dimethyluric acid)

SMILES for HMDB0059704 (3,9-Dimethyluric acid)

INCHI for HMDB0059704 (3,9-Dimethyluric acid)

Structure for HMDB0059704 (3,9-Dimethyluric acid)

3D Structure for HMDB0059704 (3,9-Dimethyluric acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra