Metabolite Ethyl glucuronide

Name
Ethyl glucuronide
Description
Not Available
Structure
Synonyms
Not Available
UNII
6KG78CD48M
CAS number
Not Available
Weight
Average: 222.1926
Monoisotopic: 222.073952802
Chemical Formula
C8H14O7
InChI Key
IWJBVMJWSPZNJH-UQGZVRACSA-N
InChI
InChI=1S/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3-,4-,5+,6-,8+/m0/s1
IUPAC Name
(2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
CCO[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-MSsplash10-0a4i-9410000000-77cae13fed2e296f6a0a
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-0udi-4890000000-22bbf1d27513abbc4cfd
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0002-0900000000-c991a29e531b11e9e9dc
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-014l-0290000000-5c96b903d2049e657eeb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0290000000-ab11d0913dba9dc49f69
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0190000000-6e3e7f48361036dcf75a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aei-2930000000-3992c50c7f32a2822bd8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0adj-9510000000-ea5a5e421fa7bec05de9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-9500000000-0bbbe5b0da134479f9c2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9100000000-99bd0a4bf3caf1aa6d95
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-155.0284
predicted
DarkChem Lite v0.1.0
[M-H]-144.0949266
predicted
DarkChem Standard v0.1.0
[M-H]-149.97891
predicted
DeepCCS 1.0 (2019)
[M+H]+155.8179
predicted
DarkChem Lite v0.1.0
[M+H]+158.6753
predicted
DarkChem Lite v0.1.0
[M+H]+152.37447
predicted
DeepCCS 1.0 (2019)
[M+Na]+153.786
predicted
DarkChem Lite v0.1.0
[M+Na]+155.4476
predicted
DarkChem Lite v0.1.0
[M+Na]+158.82784
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0010325
ChemSpider
19355701
ChEBI
87248
ZINC
ZINC000005861416
Wikipedia
Ethyl_glucuronide
Predicted Properties
PropertyValueSource
Water Solubility281.0 mg/mLALOGPS
logP-1.8ALOGPS
logP-1.6Chemaxon
logS0.1ALOGPS
pKa (Strongest Acidic)3.45Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area116.45 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity45.29 m3·mol-1Chemaxon
Polarizability20.6 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon