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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:25:15 UTC
Update Date2021-09-26 23:09:23 UTC
HMDB IDHMDB0254937
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2,3,6-Tetrahydromethylphthalic anhydride
Description1,2,3,6-Tetrahydromethylphthalic anhydride, also known as MTHPA or 3a,4,7,7a-tetrahydromethyl-1,3-isobenzofurandione, belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety. Based on a literature review a significant number of articles have been published on 1,2,3,6-Tetrahydromethylphthalic anhydride. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2,3,6-tetrahydromethylphthalic anhydride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2,3,6-Tetrahydromethylphthalic anhydride 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
1-Methylcyclohex-4-ene-1,2-dicarboxylic acid anhydrideChEBI
3a,4,7,7a-Tetrahydromethyl-1,3-isobenzofurandioneChEBI
Methyl tetrahydrophthalic anhydrideChEBI
MTHPAChEBI
1-Methylcyclohex-4-ene-1,2-dicarboxylate anhydrideGenerator
2-Methyl-3-(2,4,5-trihydroxyphenyl)alanineHMDB
2-Methyl-3-(2,4,5-trihydroxyphenyl)alanine hydrochloride, (D-tyr)-isomerHMDB
2-Methyl-3-(2,4,5-trihydroxyphenyl)alanine hydrochloride, (DL-tyr)-isomerHMDB
2-Methyl-3-(2,4,5-trihydroxyphenyl)alanine hydrochloride, (L-tyr)-isomerHMDB
2-Methyl-3-(2,4,5-trihydroxyphenyl)alanine, (L-tyr)-isomerHMDB
Chemical FormulaC9H10O3
Average Molecular Weight166.176
Monoisotopic Molecular Weight166.062994182
IUPAC Name3a-methyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1,3-dione
Traditional Namemthpa
CAS Registry NumberNot Available
SMILES
CC12CC=CCC1C(=O)OC2=O
InChI Identifier
InChI=1S/C9H10O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h2-3,6H,4-5H2,1H3
InChI KeySOOZEQGBHHIHEF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsobenzofurans
Sub ClassNot Available
Direct ParentIsobenzofurans
Alternative Parents
Substituents
  • Isobenzofuran
  • Dicarboxylic acid or derivatives
  • Tetrahydrofuran
  • Carboxylic acid anhydride
  • Lactone
  • Oxacycle
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
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 ID171584
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound198243
PDB IDNot Available
ChEBI ID55466
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 ]