MiMeDB: Showing metabocard for N-{1-[4-(acetylamino)phenyl]-3-hydroxy-1-(1H-indol-3-yl)propan-2-yl}-2,2-dichloroacetamide (MMDBc0008650)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 01:25:53 UTC

Update Date

2022-08-31 06:28:55 UTC

Metabolite ID

MMDBc0008650

Metabolite Identification

Common Name

N-{1-[4-(acetylamino)phenyl]-3-hydroxy-1-(1H-indol-3-yl)propan-2-yl}-2,2-dichloroacetamide

Description

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Molecular Formula

C₂₁H₂₁Cl₂N₃O₃

Average Mass

434.32

Monoisotopic Mass

433.0959969

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C21H21Cl2N3O3/c1-12(28)25-14-8-6-13(7-9-14)19(18(11-27)26-21(29)20(22)23)16-10-24-17-5-3-2-4-15(16)17/h2-10,18-20,24,27H,11H2,1H3,(H,25,28)(H,26,29)

InChI Key

IEORQMXIWXLRSB-UHFFFAOYSA-N

Chemical Taxonomy

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	1	Human ; Human feces; Human feces; pleural fluid plaque; bal	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

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for N-{1-[4-(acetylamino)phenyl]-3-hydroxy-1-(1H-indol-3-yl)propan-2-yl}-2,2-dichloroacetamide (MMDBc0008650)

MOL for #<Metabolite:0x00007f1240edc520>

3D MOL for #<Metabolite:0x00007f1240edc520>

3D SDF for #<Metabolite:0x00007f1240edc520>

3D-SDF for #<Metabolite:0x00007f1240edc520>

PDB for #<Metabolite:0x00007f1240edc520>

3D PDB for #<Metabolite:0x00007f1240edc520>

SMILES for #<Metabolite:0x00007f1240edc520>

INCHI for #<Metabolite:0x00007f1240edc520>

Structure for #<Metabolite:0x00007f1240edc520>

3D Structure for #<Metabolite:0x00007f1240edc520>