| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-09-30 23:07:29 UTC |
|---|
| Update Date | 2020-04-22 15:13:11 UTC |
|---|
| BMDB ID | BMDB0004051 |
|---|
| Secondary Accession Numbers | |
|---|
| Metabolite Identification |
|---|
| Common Name | Aerobactin |
|---|
| Description | Aerobactin belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Aerobactin exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on Aerobactin. |
|---|
| Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| (8S,16S)-3,12,21-Trihydroxy-2,10,14,22-tetraoxo-3,9,15,21-tetraazatricosane-8,12,16-tricarboxylic acid | ChEBI | | (8S,16S)-3,12,21-Trihydroxy-2,10,14,22-tetraoxo-3,9,15,21-tetraazatricosane-8,12,16-tricarboxylate | Generator | | Aerobactin | HMDB |
|
|---|
| Chemical Formula | C22H36N4O13 |
|---|
| Average Molecular Weight | 564.5402 |
|---|
| Monoisotopic Molecular Weight | 564.227887258 |
|---|
| IUPAC Name | (2S)-2-[3-carboxy-3-({[(1S)-1-carboxy-5-(N-hydroxyacetamido)pentyl]carbamoyl}methyl)-3-hydroxypropanamido]-6-(N-hydroxyacetamido)hexanoic acid |
|---|
| Traditional Name | aerobactin |
|---|
| CAS Registry Number | 26198-65-2 |
|---|
| SMILES | CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(O)=O)C(O)=O)C(O)=O |
|---|
| InChI Identifier | InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/t15-,16-/m0/s1 |
|---|
| InChI Key | KDHHWXGBNUCREU-HOTGVXAUSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic acids and derivatives |
|---|
| Class | Carboxylic acids and derivatives |
|---|
| Sub Class | Amino acids, peptides, and analogues |
|---|
| Direct Parent | N-acyl-alpha amino acids |
|---|
| Alternative Parents | |
|---|
| Substituents | - N-acyl-alpha-amino acid
- Tricarboxylic acid or derivatives
- Alpha-hydroxy acid
- Hydroxy acid
- Tertiary alcohol
- Acetohydroxamic acid
- Acetamide
- Hydroxamic acid
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- Aliphatic acyclic compound
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | |
|---|
| Ontology |
|---|
| Status | Expected but not Quantified |
|---|
| Origin | |
|---|
| Biofunction | Not Available |
|---|
| Application | Not Available |
|---|
| Cellular locations | |
|---|
| Physical Properties |
|---|
| State | Solid |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | |
|---|
