MiMeDB: Showing metabocard for (2E)-3-(4-hydroxyphenyl)-2-isocyanoprop-2-enoic acid (MMDBc0054805)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:35:14 UTC

Update Date

2022-08-12 20:09:05 UTC

Metabolite ID

MMDBc0054805

Metabolite Identification

Common Name

(2E)-3-(4-hydroxyphenyl)-2-isocyanoprop-2-enoic acid

Description

(2E)-3-(4-hydroxyphenyl)-2-isocyanoprop-2-enoate belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated. Based on a literature review very few articles have been published on (2E)-3-(4-hydroxyphenyl)-2-isocyanoprop-2-enoate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E)-3-(4-Hydroxyphenyl)-2-isocyanoprop-2-enoic acid	Generator

Molecular Formula

C₁₀H₆NO₃

Average Mass

188.163

Monoisotopic Mass

188.035316637

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C10H7NO3/c1-11-9(10(13)14)6-7-2-4-8(12)5-3-7/h2-6,12H,(H,13,14)/p-1/b9-6+

InChI Key

FGAAMKTYLMBGNP-RMKNXTFCSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids

Alternative Parents

Substituents

Hydroxycinnamic acid
Coumaric acid or derivatives
Coumaric acid
Cinnamic acid
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Carboxylic acid salt
Monocarboxylic acid or derivatives
Organic isocyanide
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic anion
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

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
Bacteria	Proteobacteria	2	Human

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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134160362

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for (2E)-3-(4-hydroxyphenyl)-2-isocyanoprop-2-enoic acid (MMDBc0054805)

MOL for #<Metabolite:0x00007f1240fa29f0>

3D MOL for #<Metabolite:0x00007f1240fa29f0>

3D SDF for #<Metabolite:0x00007f1240fa29f0>

3D-SDF for #<Metabolite:0x00007f1240fa29f0>

PDB for #<Metabolite:0x00007f1240fa29f0>

3D PDB for #<Metabolite:0x00007f1240fa29f0>

SMILES for #<Metabolite:0x00007f1240fa29f0>

INCHI for #<Metabolite:0x00007f1240fa29f0>

Structure for #<Metabolite:0x00007f1240fa29f0>

3D Structure for #<Metabolite:0x00007f1240fa29f0>