RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0136251
RefMet nameAerobactin
Systematic name(2S)-2-[3-carboxy-3-({[(1S)-1-carboxy-5-(N-hydroxyacetamido)pentyl]carbamoyl}methyl)-3-hydroxypropanamido]-6-(N-hydroxyacetamido)hexanoic acid
SynonymsPubChem Synonyms
Exact mass564.227891 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC22H36N4O13View other entries in RefMet with this formula
Molecular descriptors
Molfile38447 (Download molfile/View MW Metabolite Database details)
InChIInChI=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
InChIKeyKDHHWXGBNUCREU-HOTGVXAUSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCC(=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
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassOrganic acids
Main ClassAmino acids and peptides
Sub ClassAmino acids
Distribution of Aerobactin in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting Aerobactin
External Links
Pubchem CID123762
ChEBI ID18157
KEGG IDC05554
HMDB IDHMDB0004051
Chemspider ID110318
EPA CompToxDTXCID60813698
NPAtlas DBNP024863
Spectral data for Aerobactin standards
NP-MRD ID(NMR)View NMR spectra
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
  logo