Metabolite Glucuronic acid

Name
Glucuronic acid
Description
Not Available
Structure
Synonyms
Not Available
UNII
M7Y086VB5G
CAS number
Not Available
Weight
Average: 194.1394
Monoisotopic: 194.042652674
Chemical Formula
C6H10O7
InChI Key
AEMOLEFTQBMNLQ-WAXACMCWSA-N
InChI
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6-/m0/s1
IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
SMILES
O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a6s-5900000000-4145d7dbe91803d8047f
MS/MS Spectrum - Quattro_QQQ 10V, NegativeLC-MS/MSsplash10-0h9c-7900000000-36121a46a2890d86232e
MS/MS Spectrum - Quattro_QQQ 40V, NegativeLC-MS/MSsplash10-0ab9-9000000000-8c30084b43ecb0cf7818
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-3a39449d2e6aa10234be
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-2900000000-48ed0829b5fce66f8d71
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-005a-2900000000-010a8307eb17a5b4a8cc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a71-9500000000-c499dd509a03e2597d7a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-9100000000-bcbcf0fb9fe4df88bc0f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0q29-9200000000-d90c328665d0b887bfa1
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-142.1709955
predicted
DarkChem Lite v0.1.0
[M-H]-142.4212955
predicted
DarkChem Lite v0.1.0
[M-H]-140.34566
predicted
DeepCCS 1.0 (2019)
[M+H]+141.7490955
predicted
DarkChem Lite v0.1.0
[M+H]+143.9756955
predicted
DarkChem Lite v0.1.0
[M+H]+142.74142
predicted
DeepCCS 1.0 (2019)
[M+Na]+141.3218955
predicted
DarkChem Lite v0.1.0
[M+Na]+141.5363955
predicted
DarkChem Lite v0.1.0
[M+Na]+148.65396
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0000127
ChemSpider
392615
ChEBI
42717
ZINC
ZINC000004213449
PDBe Ligand
GCU
Wikipedia
Glucuronic_acid
Predicted Properties
PropertyValueSource
Water Solubility295.0 mg/mLALOGPS
logP-2.3ALOGPS
logP-2.6Chemaxon
logS0.18ALOGPS
pKa (Strongest Acidic)3.21Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area127.45 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity35.79 m3·mol-1Chemaxon
Polarizability16.32 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon