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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:28:25 UTC
Update Date2021-09-26 23:10:41 UTC
HMDB IDHMDB0255667
Secondary Accession NumbersNone
Metabolite Identification
Common NameNitrotyrosine
DescriptionNitrotyrosine belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a significant number of articles have been published on Nitrotyrosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nitrotyrosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nitrotyrosine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
3-MononitrotyrosineMeSH
3-Nitro-L-tyrosineMeSH
3-NitrotyrosineMeSH
3-Nitrotyrosine, (DL)-isomerMeSH
3-Nitrotyrosine, (L)-isomerMeSH
Chemical FormulaC9H10N2O5
Average Molecular Weight226.188
Monoisotopic Molecular Weight226.05897143
IUPAC Name3-(4-hydroxyphenyl)-2-(nitroamino)propanoic acid
Traditional Name3-(4-hydroxyphenyl)-2-(nitroamino)propanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C(CC1=CC=C(O)C=C1)N[N+]([O-])=O
InChI Identifier
InChI=1S/C9H10N2O5/c12-7-3-1-6(2-4-7)5-8(9(13)14)10-11(15)16/h1-4,8,10,12H,5H2,(H,13,14)
InChI KeyGIANIJCPTPUNBA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentTyrosine and derivatives
Alternative Parents
Substituents
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • 3-phenylpropanoic-acid
  • Amphetamine or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Nitramine
  • Organic nitro compound
  • Organic 1,3-dipolar compound
  • Allyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic salt
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic cation
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID11209152
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNitrotyrosine
METLIN IDNot Available
PubChem Compound18944758
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]