MiMeDB: Showing metabocard for Alternariol (MMDBc0020455)

Microbial

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 10:34:02 UTC

Update Date

2022-08-27 06:08:37 UTC

Metabolite ID

MMDBc0020455

Metabolite Identification

Common Name

Alternariol

Description

Alternariol, also known as AOH, belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Alternariol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Alternariol.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4',5-Trihydroxy-6'-methyldibenzo-alpha-pyrone	ChEBI
3,4,4'-Trihydroxy-6'-methyl-2-biphenylcarboxylic acid gamma-lactone	ChEBI
AOH	ChEBI
3,4',5-Trihydroxy-6'-methyldibenzo-a-pyrone	Generator
3,4',5-Trihydroxy-6'-methyldibenzo-α-pyrone	Generator
3,4,4'-Trihydroxy-6'-methyl-2-biphenylcarboxylate g-lactone	Generator
3,4,4'-Trihydroxy-6'-methyl-2-biphenylcarboxylate gamma-lactone	Generator
3,4,4'-Trihydroxy-6'-methyl-2-biphenylcarboxylate γ-lactone	Generator
3,4,4'-Trihydroxy-6'-methyl-2-biphenylcarboxylic acid g-lactone	Generator
3,4,4'-Trihydroxy-6'-methyl-2-biphenylcarboxylic acid γ-lactone	Generator
1-Methyl-3,7,9-trihydroxy-6H-dibenzo(b,D)pyran-6-one	HMDB
3,7,9-Trihydroxy-1-methyl-6H-benzo[c]chromen-6-one	HMDB
3,7,9-Trihydroxy-1-methyl-6H-dibenzo(b,D)pyran-6-one	HMDB
3,7,9-Trihydroxy-1-methyl-6H-dibenzo[b,D]pyran-6-one	HMDB
3,7,9-Trihydroxy-1-methyl-6H-dibenzo[b,D]pyran-6-one, 9ci	HMDB
Alternariol 3,4',5-trihydroxy-6'-methyl-dibenzo[a]pyrone	HMDB
Alternariol from alternaria sp.	HMDB

Molecular Formula

C₁₄H₁₀O₅

Average Mass

258.2262

Monoisotopic Mass

258.05282343

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3

InChI Key

CEBXXEKPIIDJHL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Isocoumarin
Benzopyran
1-benzopyran
2-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Lactone
Oxacycle
Polyol
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

phenols (CHEBI:64983 )
benzochromenone (CHEBI:64983 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	6	Human feces; Human supragingival plaque	Metabolic reconstruction; Microbial culture
Eukaryota/Fungi	nah	1		Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0030831

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Alternariol

METLIN ID

Not Available

PubChem Compound

5359485

PDB ID

Not Available

ChEBI ID

64983

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for Alternariol (MMDBc0020455)

MOL for #<Metabolite:0x0000560c78218948>

3D MOL for #<Metabolite:0x0000560c78218948>

3D SDF for #<Metabolite:0x0000560c78218948>

3D-SDF for #<Metabolite:0x0000560c78218948>

PDB for #<Metabolite:0x0000560c78218948>

3D PDB for #<Metabolite:0x0000560c78218948>

SMILES for #<Metabolite:0x0000560c78218948>

INCHI for #<Metabolite:0x0000560c78218948>

Structure for #<Metabolite:0x0000560c78218948>

3D Structure for #<Metabolite:0x0000560c78218948>