Hmdb loader
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:04:44 UTC
Update Date2021-09-26 22:56:31 UTC
HMDB IDHMDB0247062
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-Fluorohomovanillic acid
Description6-Fluorohomovanillic acid, also known as 6-FLHVA, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Based on a literature review a significant number of articles have been published on 6-Fluorohomovanillic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-fluorohomovanillic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Fluorohomovanillic acid 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
6-FluorohomovanillateGenerator
6-FLHVAHMDB
6-Fluoro-homovanillic acidHMDB
Chemical FormulaC9H9FO4
Average Molecular Weight200.165
Monoisotopic Molecular Weight200.048486933
IUPAC Name2-(2-fluoro-4-hydroxy-5-methoxyphenyl)acetic acid
Traditional Name(2-fluoro-4-hydroxy-5-methoxyphenyl)acetic acid
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=C(F)C(CC(O)=O)=C1
InChI Identifier
InChI=1S/C9H9FO4/c1-14-8-2-5(3-9(12)13)6(10)4-7(8)11/h2,4,11H,3H2,1H3,(H,12,13)
InChI KeyJPDCBZYVMUTEFB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Anisole
  • 3-halophenol
  • 3-fluorophenol
  • Phenoxy compound
  • Phenol ether
  • Methoxybenzene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fluorobenzene
  • Halobenzene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl fluoride
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Carbonyl group
  • Organohalogen compound
  • Organofluoride
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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 ID115777
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound130923
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 ]