MiMeDB: Showing metabocard for Vulnibactin 3 (MMDBc0019048)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 09:10:18 UTC

Update Date

2022-08-31 06:44:50 UTC

Metabolite ID

MMDBc0019048

Metabolite Identification

Common Name

Vulnibactin 3

Description

Vulnibactin 3 belongs to the class of organic compounds known as salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid. Based on a literature review a small amount of articles have been published on Vulnibactin 3.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Molecular Formula

C₂₄H₃₀N₄O₆

Average Mass

470.526

Monoisotopic Mass

470.216534702

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C24H30N4O6/c1-15-20(28-24(34-15)16-7-2-3-9-18(16)29)23(33)27-14-6-12-25-11-5-13-26-22(32)17-8-4-10-19(30)21(17)31/h2-4,7-10,15,20,25,29-31H,5-6,11-14H2,1H3,(H,26,32)(H,27,33)

InChI Key

OPCNBYUJAGAASS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylamides

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Salicylamide
Benzamide
Benzoyl
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxazoline
Vinylogous acid
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Organoheterocyclic compound
Secondary amine
Azacycle
Oxacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Secondary aliphatic amine
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Amine
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435113

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588390

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 Vulnibactin 3 (MMDBc0019048)

MOL for #<Metabolite:0x00007f1241083220>

3D MOL for #<Metabolite:0x00007f1241083220>

3D SDF for #<Metabolite:0x00007f1241083220>

3D-SDF for #<Metabolite:0x00007f1241083220>

PDB for #<Metabolite:0x00007f1241083220>

3D PDB for #<Metabolite:0x00007f1241083220>

SMILES for #<Metabolite:0x00007f1241083220>

INCHI for #<Metabolite:0x00007f1241083220>

Structure for #<Metabolite:0x00007f1241083220>

3D Structure for #<Metabolite:0x00007f1241083220>