MiMeDB: Showing metabocard for Hemimellitene (MMDBc0047705)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:38:51 UTC

Update Date

2022-09-01 01:47:46 UTC

MiMeDB ID

MMDBc0047705

Metabolite Identification

Common Name

Hemimellitene

Description

Hemimellitene belongs to the family of Toluenes. These are compounds containing a benzene ring which bears a methane group.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₁₂

Average Molecular Weight

120.1916

Monoisotopic Molecular Weight

120.093900384

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3

InChI Key

FYGHSUNMUKGBRK-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Feces
Saliva

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Fungi	Ascomycota	1	Human Feces	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details
Plant	Essential oil	Juglans nigra	FooDB	31437929	details
Plant	Fruit	Prunus avium	FooDB	31437929	details
Plant	Fruit	Prunus avium	FooDB	31437929	details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Saliva	Detected but not Quantified						Children (1-13 years old)	Both	Normal	HMDB	24657864	details
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	19167006	details

External Links

Not Available

References

Synthesis Reference

Not Available

General References

Wiaderna D, Gralewicz S, Tomas T: Behavioural changes following a four-week inhalation exposure to hemimellitene (1,2,3-trimethylbenzene) in rats. Int J Occup Med Environ Health. 1998;11(4):319-34. [PubMed:10028199 ]
Tsujimoto Y, Noda T, Shimizu M, Moriwaki H, Tanaka M: Identification of the dimethylbenzyl mercapturic acid in urine of rats treated with 1,2,3-trimethylbenzene. Chemosphere. 1999 Aug;39(5):725-30. doi: 10.1016/s0045-6535(99)00008-9. [PubMed:10448551 ]
Korsak Z, Stetkiewicz J, Majcherek W, Stetkiewicz I, Jajte J, Rydzynski K: Subchronic inhalation toxicity of 1,2,3-trimethylbenzene (hemimellitene) in rats. Int J Occup Med Environ Health. 2000;13(3):223-32. [PubMed:11109746 ]

Showing metabocard for Hemimellitene (MMDBc0047705)

MOL for #<Metabolite:0x000055b76c5a95f0>

3D MOL for #<Metabolite:0x000055b76c5a95f0>

3D SDF for #<Metabolite:0x000055b76c5a95f0>

3D-SDF for #<Metabolite:0x000055b76c5a95f0>

PDB for #<Metabolite:0x000055b76c5a95f0>

3D PDB for #<Metabolite:0x000055b76c5a95f0>

SMILES for #<Metabolite:0x000055b76c5a95f0>

INCHI for #<Metabolite:0x000055b76c5a95f0>

Structure for #<Metabolite:0x000055b76c5a95f0>

3D Structure for #<Metabolite:0x000055b76c5a95f0>