Metabolomics Structure Database
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| MW REGNO: | 38447 |
| Common Name: | Aerobactin |
| Systematic Name: | (2S)-2-[3-carboxy-3-({[(1S)-1-carboxy-5-(N-hydroxyacetamido)pentyl]carbamoyl}methyl)-3-hydroxypropanamido]-6-(N-hydroxyacetamido)hexanoic acid |
| RefMet Name: | Aerobactin |
| Synonyms: | [PubChem Synonyms] |
| Exact Mass: | |
| Formula: | C22H36N4O13 |
| InChIKey: | KDHHWXGBNUCREU-HOTGVXAUSA-N |
| ClassyFire superclass: | Organic acids and derivatives [C0000264] |
| ClassyFire class: | Carboxylic acids and derivatives [C0000265] |
| ClassyFire subclass: | Amino acids, peptides, and analogues [C0000013] |
| ClassyFire direct parent: | N-acyl-alpha amino acids [C0002402] |
| NP-MRD NMR spectra: | View NMR spectra |
| SMILES: | CC(=O)N(CCCC[C@@H](C(=O)O)NC(=O)CC(CC(=O)N[C@@H](CCCCN(C(=O)C)O)C(=O)O)(C(=O)O)O)O |
| Studies: | Available studies (via RefMet name) |
Select appropriate tab below to view additional details:
External database links:
| PubChem CID: | 123762 |
| CHEBI ID: | 18157 |
| HMDB ID: | HMDB0004051 |
| KEGG ID: | C05554 |
| Chemspider ID: | 110318 |
| METLIN ID: | 7008 |
| Natural Products Atlas ID: | NP024863 |
| NP-MRD ID(NMR): | NP0021373 |
| EPA CompTox DB: | DTXCID60813698 |
| Plant Metabolite Hub(Pmhub): | MS000018767 |
References
LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200 ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
