Metabolite Uric acid

Name
Uric acid
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
69-93-2
Weight
Average: 168.1103
Monoisotopic: 168.028340014
Chemical Formula
C5H4N4O3
InChI Key
LEHOTFFKMJEONL-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
IUPAC Name
2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
SMILES
O=C1NC2=C(N1)C(=O)NC(=O)N2
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-0537-0913400000-bd24364053510c462ade
GC-MS Spectrum - GC-MS (4 TMS)GC-MSsplash10-052f-0603900000-8c1224738bed2608c262
GC-MS Spectrum - GC-MS (3 TMS)GC-MSsplash10-0g59-5917000000-4b28946431495667844b
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00os-4900000000-54b6de73b60ab2faad65
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0537-0913400000-bd24364053510c462ade
GC-MS Spectrum - GC-MSGC-MSsplash10-052f-0603900000-8c1224738bed2608c262
GC-MS Spectrum - GC-MSGC-MSsplash10-0g59-5917000000-4b28946431495667844b
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-052g-0902500000-05851611f4bbf0745b81
Mass Spectrum (Electron Ionization)MSsplash10-002f-9200000000-e5abb655836214cc56b3
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-014i-0900000000-0525c12dc3951f55a2c8
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-006w-9500000000-fe10d491ad634ca46332
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-0gbd-9100000000-d48a3e7919c385949313
MS/MS Spectrum - , negativeLC-MS/MSsplash10-01c0-3900000000-b3b3f0a20aaac71095d7
LC-MS/MS Spectrum - LC-ESI-IT , positiveLC-MS/MSsplash10-0f6x-0900000000-a6699ab18f69b21b3823
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-d08cf73afd1b4e228a9b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-97d5c0c440fccd321d07
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014j-2900000000-a94046b86aa5272ba2b0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000l-4900000000-162b04ec5a8d236bd103
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01c3-9000000000-b5790f35732ea571b823
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-eff454d25908b4b2d160
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-caa08c33e38fb54b99be
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-ae42bd6f3e935fc1d85d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-2900000000-2053fab587d5034a98d9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0005-9300000000-8a892f30bba61c23c0b5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002b-9200000000-0e880880b8293e75cd6d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0007-9000000000-befeeab377c9a1ab54cd
13C NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-134.2688265
predicted
DarkChem Lite v0.1.0
[M-H]-134.4604265
predicted
DarkChem Lite v0.1.0
[M-H]-134.2938265
predicted
DarkChem Lite v0.1.0
[M-H]-134.2359265
predicted
DarkChem Lite v0.1.0
[M-H]-132.50656
predicted
DeepCCS 1.0 (2019)
[M-H]-134.2688265
predicted
DarkChem Lite v0.1.0
[M-H]-134.4604265
predicted
DarkChem Lite v0.1.0
[M-H]-134.2938265
predicted
DarkChem Lite v0.1.0
[M-H]-134.2359265
predicted
DarkChem Lite v0.1.0
[M-H]-132.50656
predicted
DeepCCS 1.0 (2019)
[M+H]+135.5988265
predicted
DarkChem Lite v0.1.0
[M+H]+135.4407265
predicted
DarkChem Lite v0.1.0
[M+H]+135.6571265
predicted
DarkChem Lite v0.1.0
[M+H]+135.6162265
predicted
DarkChem Lite v0.1.0
[M+H]+135.06227
predicted
DeepCCS 1.0 (2019)
[M+H]+135.5988265
predicted
DarkChem Lite v0.1.0
[M+H]+135.4407265
predicted
DarkChem Lite v0.1.0
[M+H]+135.6571265
predicted
DarkChem Lite v0.1.0
[M+H]+135.6162265
predicted
DarkChem Lite v0.1.0
[M+H]+135.06227
predicted
DeepCCS 1.0 (2019)
[M+Na]+135.3872265
predicted
DarkChem Lite v0.1.0
[M+Na]+135.5839265
predicted
DarkChem Lite v0.1.0
[M+Na]+135.5190265
predicted
DarkChem Lite v0.1.0
[M+Na]+135.3077265
predicted
DarkChem Lite v0.1.0
[M+Na]+143.71794
predicted
DeepCCS 1.0 (2019)
[M+Na]+135.3872265
predicted
DarkChem Lite v0.1.0
[M+Na]+135.5839265
predicted
DarkChem Lite v0.1.0
[M+Na]+135.5190265
predicted
DarkChem Lite v0.1.0
[M+Na]+135.3077265
predicted
DarkChem Lite v0.1.0
[M+Na]+143.71794
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0000289
KEGG Compound
C00366
ChemSpider
1142
BindingDB
50325824
ChEBI
46811
ChEMBL
CHEMBL792
ZINC
ZINC000002041003
PDBe Ligand
URC
Wikipedia
Uric_acid
Predicted Properties
PropertyValueSource
logP-1.5Chemaxon
pKa (Strongest Acidic)7.25Chemaxon
pKa (Strongest Basic)-6.5Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area99.33 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity45.63 m3·mol-1Chemaxon
Polarizability13.61 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon