5,6-dimethylbenzimidazole (CHEBI:15890)

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CHEBI:15890 - 5,6-dimethylbenzimidazole

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ChEBI Name	5,6-dimethylbenzimidazole

ChEBI ID	CHEBI:15890

Definition	A dimethylbenzimidazole carrying methyl substituents at positions 5 and 6.

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:42126, CHEBI:4620, CHEBI:14172, CHEBI:20516

Supplier Information	ZINC000001532854

Download	Molfile XML SDF

more structures >>

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The Resolver thinks Mol

Mrv0541 02071409413D

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Time for openFile(

Mrv0541 02071409413D

21 22 0 0 0 0 999 V2000

-0.6058 1.4992 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.3126 0.2879 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0

1.4992 0.3362 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0

0.8076 -0.8992 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.6113 -0.9288 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0

0.7801 1.5244 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.0079 2.7685 0.3858 N 0 0 0 0 0 0 0 0 0 0 0 0

0.0894 3.5428 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0

1.1987 2.7973 0.1993 N 0 0 0 0 0 0 0 0 0 0 0 0

1.5905 -2.1185 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.3872 -2.1968 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.3282 0.3159 0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0

2.5169 0.3964 -0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.9240 3.0753 0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0

0.0827 4.5613 0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0

2.6635 -1.9408 -0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0

1.2441 -2.5114 -1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0

1.4683 -2.8882 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.4568 -2.0634 0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.0231 -2.8702 0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.2840 -2.6881 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0

1 7 4 0 0 0 0

1 2 4 0 0 0 0

3 4 4 0 0 0 0

10 4 1 0 0 0 0

5 4 4 0 0 0 0

2 5 4 0 0 0 0

11 5 1 0 0 0 0

6 1 4 0 0 0 0

3 6 4 0 0 0 0

9 6 4 0 0 0 0

7 8 4 0 0 0 0

8 9 4 0 0 0 0

2 12 1 0 0 0 0

3 13 1 0 0 0 0

7 14 1 0 0 0 0

8 15 1 0 0 0 0

10 16 1 0 0 0 0

10 17 1 0 0 0 0

10 18 1 0 0 0 0

11 19 1 0 0 0 0

11 20 1 0 0 0 0

11 21 1 0 0 0 0

M END): 17 ms

reading 21 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

21 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

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Molfile expand

Wikipedia	License
3,4-Dihydroxyphenylacetic acid (DOPAC) is a metabolite of the neurotransmitter dopamine. Dopamine can be metabolized into one of three substances. One such substance is DOPAC. Another is 3-methoxytyramine (3-MT). Both of these substances are degraded to form homovanillic acid (HVA). Both degradations involve the enzymes monoamine oxidase (MAO) and catechol-O-methyl transferase (COMT), albeit in reverse order: MAO catalyzes dopamine to DOPAC, and COMT catalyzes DOPAC to HVA; whereas COMT catalyzes dopamine to 3-MT and MAO catalyzes 3-MT to HVA. The third metabolic end-product of dopamine is norepinephrine (noradrenaline). It can also be found in the bark of Eucalyptus globulus. This product has been synthesized (52% yield) from 4-hydroxyphenylacetic acid via aerobic biotransformation using whole cell cultures of Arthrobacter protophormiae.
Read full article at Wikipedia

Formula

C9H10N2

Net Charge

Average Mass

146.18910

Monoisotopic Mass

146.08440

InChI

InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)

InChIKey

LJUQGASMPRMWIW-UHFFFAOYSA-N

SMILES

Cc1cc2nc[nH]c2cc1C

Metabolite of Species	Details
Escherichia coli (NCBI:txid562)	See: PubMed

Roles Classification
Biological Role(s):	Escherichia coli metabolite Any bacterial metabolite produced during a metabolic reaction in Escherichia coli. human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	5,6-dimethylbenzimidazole (CHEBI:15890) has role Escherichia coli metabolite (CHEBI:76971) 5,6-dimethylbenzimidazole (CHEBI:15890) has role human metabolite (CHEBI:77746) 5,6-dimethylbenzimidazole (CHEBI:15890) is a dimethylbenzimidazole (CHEBI:23809)

IUPAC Name

5,6-dimethyl-1H-benzimidazole

Synonyms	Sources
5,6-Dimethylbenzimidazole	KEGG COMPOUND
5,6-DIMETHYLBENZIMIDAZOLE	PDBeChem
5,6-dimethylbenzimidazole	UniProt
Dimedazol	ChemIDplus
Dimedazole	ChemIDplus
Dimesol	ChemIDplus
Dimethylbenzimidazole	KEGG COMPOUND
Dimezol	ChemIDplus

Manual Xrefs	Databases
C03114	KEGG COMPOUND
DB02591	DrugBank
Dimethylbenzimidazole	Wikipedia
DIMETHYLBENZIMIDAZOLE	MetaCyc
DMD	PDBeChem
HMDB0003701	HMDB
View more database links

Registry Numbers	Types	Sources
116595	Reaxys Registry Number	Reaxys
279255	Gmelin Registry Number	Gmelin
582-60-5	CAS Registry Number	KEGG COMPOUND
582-60-5	CAS Registry Number	ChemIDplus

Citation	Type	Source
23479751	PubMed citation	Europe PMC

Last Modified

25 January 2016

CHEBI:15890 - 5,6-dimethylbenzimidazole

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