Record Information
Version1.0
Creation date2011-09-21 01:25:04 UTC
Update date2015-07-21 06:59:07 UTC
Primary IDFDB027480
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTyramine glucuronide
DescriptionTyramine glucuronide is a natural human metabolite of Tyramine generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. [HMDB]
CAS Number27972-85-6
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility15.1 g/LALOGPS
logP-1.8ALOGPS
logP-3.1ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)2.98ChemAxon
pKa (Strongest Basic)9.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area142.47 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity73.28 m³·mol⁻¹ChemAxon
Polarizability30.64 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H19NO7
IUPAC name(2S,3S,4S,5R,6S)-6-[4-(2-aminoethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI IdentifierInChI=1S/C14H19NO7/c15-6-5-7-1-3-8(4-2-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-4,9-12,14,16-18H,5-6,15H2,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1
InChI KeyAQKVISOBVPVACA-BYNIDDHOSA-N
Isomeric SMILESNCCC1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1
Average Molecular Weight313.3032
Monoisotopic Molecular Weight313.116151967
Classification
Description Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPhenolic glycosides
Alternative Parents
Substituents
  • Phenolic glycoside
  • O-glucuronide
  • 1-o-glucuronide
  • Glucuronic acid or derivatives
  • Hexose monosaccharide
  • O-glycosyl compound
  • Phenethylamine
  • Phenoxy compound
  • 2-arylethylamine
  • Phenol ether
  • Beta-hydroxy acid
  • Aralkylamine
  • Monocyclic benzene moiety
  • Oxane
  • Hydroxy acid
  • Pyran
  • Monosaccharide
  • Benzenoid
  • Amino acid or derivatives
  • Amino acid
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Polyol
  • Hydrocarbon derivative
  • Amine
  • Alcohol
  • Carbonyl group
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organopnictogen compound
  • Primary amine
  • Organic oxide
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSTyramine glucuronide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a7m-9460000000-779a7a00688bbfc4bec4Spectrum
Predicted GC-MSTyramine glucuronide, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-4441390000-d15129d230047fd0a46cSpectrum
Predicted GC-MSTyramine glucuronide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTyramine glucuronide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01w1-0952000000-5d0e29f7bad105807e132016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-0900000000-f3fe78b7bfc97998242e2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dr-2900000000-db307192a5f96c7a96682016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03y0-2946000000-e2afa60e50a063d771cd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1910000000-25063323baa830116c772016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-4900000000-d9ed804a5e4ea2b740e12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ot-0293000000-dcbdf47aafcc9b68a22b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01vt-0952000000-f94e59a4406128d3644f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fu-3900000000-d51d2018b7ecd2c6a4402021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0109000000-140850b0d11fd411717f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-3911000000-3ac56a0b2f915f728c5f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-6910000000-7e926c7d7a632c4f0b112021-09-24View Spectrum
NMRNot Available
ChemSpider ID167561
ChEMBL IDNot Available
KEGG Compound IDC03033
Pubchem Compound ID193088
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB10328
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference