Bovine Metabolome Database: Showing metabocard for 1,7-Dimethyluric acid (BMDB0011103)

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Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:12:51 UTC

Update Date

2020-05-11 20:25:32 UTC

BMDB ID

BMDB0011103

Secondary Accession Numbers

BMDB11103

Metabolite Identification

Common Name

1,7-Dimethyluric acid

Description

1,7-Dimethyluric acid, also known as 1,7-dimethyluric acid, 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. 1,7-Dimethyluric acid is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1,7-Dimethyluric acid exists in all living organisms, ranging from bacteria to humans. 1,7-Dimethyluric acid can be biosynthesized from paraxanthine through its interaction with the enzymes cytochrome P450 1A2 and cytochrome P450 2A6. In cattle, 1,7-dimethyluric acid is involved in the metabolic pathway called the caffeine metabolism pathway.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,7-Dimethylate	Generator
1,7-Dimethylic acid	Generator
1,7-Dimethylurate	HMDB
7,9-Dihydro-1,7-dimethyl-1H-purine-2,6,8(3H)-trione	HMDB
1,7-Dimethyluric acid	HMDB

Chemical Formula

C₇H₈N₄O₃

Average Molecular Weight

196.1634

Monoisotopic Molecular Weight

196.059640142

IUPAC Name

2,8-dihydroxy-1,7-dimethyl-6,7-dihydro-1H-purin-6-one

Traditional Name

1,7-dimethyluric acid

CAS Registry Number

33868-03-0

SMILES

CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2

InChI Identifier

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

InChI Key

NOFNCLGCUJJPKU-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
Hydroxypyrimidine
N-substituted imidazole
Pyrimidine
Imidazole
Azole
Heteroaromatic compound
Lactam
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

oxopurine (CHEBI:68449 )
Purine alkaloids (C16356 )
a small molecule (CPD-12483 )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cytoplasm

Physical Properties

State

Solid

Experimental 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

Predicted Properties

Property	Value	Source
logP	-0.81	ALOGPS
logP	0.47	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	2.96	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	90.95 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	48.92 m³·mol⁻¹	ChemAxon
Polarizability	18.06 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-029l-0900000000-fa683b3e4ecb7c70f206	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0002-0900000000-ae0b921d4ce14cd8443d	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 35V, negative	splash10-001i-0900000000-9d422231f3b705d6e815	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-000f-9700000000-6491a6bc04a43c894cb9	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-dc89f209b88b1ac67174	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-675b5fdafca001d80248	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-001r-1900000000-c2d5c6abe6b39584b025	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-000t-0900000000-c0656b4118f8e8d70f7f	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-000l-3900000000-d0532c0da4f328ec628e	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-000f-9600000000-0a0b1bbeea391a74863f	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-001i-0900000000-e7dcbea73875e9e0e50e	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0002-0900000000-f40482c57d127e32f8e4	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 35V, positive	splash10-0007-0900000000-6860551c1745ba41864f	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - NA , positive	splash10-0002-0900000000-c180cf8aed0912f88a75	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, positive	splash10-0002-0900000000-440ffa8e3cca49f55cc5	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-0002-0900000000-9191d6a6a1abdd23d811	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-0002-0900000000-1b5e888daf17a0165e55	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 6V, positive	splash10-0005-0900000000-df2cb96313fe3610cc44	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 7V, positive	splash10-0007-0900000000-6234b012018c1ae4d86e	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 9V, positive	splash10-0006-1900000000-86334014f96303c72304	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 11V, positive	splash10-0006-6900000000-ca9b5373df8e0ea8fcd3	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 13V, positive	splash10-01bc-9300000000-7a850dc063e0bf5fd5fb	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - n/a 13V, positive	splash10-0006-0900000000-0277172e5e710f4775de	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - n/a 13V, positive	splash10-03di-6900000000-542cf592e0459e911f5c	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - n/a 13V, positive	splash10-00xr-9000000000-db67735b192b87b601b3	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - n/a 13V, positive	splash10-000i-0900000000-e0b8225c7958cf0367cf	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Kidney
Liver

Pathways

Name	SMPDB/Pathwhiz	KEGG
Caffeine Metabolism		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Kidney	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Liver	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details