Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-08-13 09:58:34 UTC
Update Date2021-09-14 14:57:37 UTC
HMDB IDHMDB0004051
Secondary Accession Numbers
  • HMDB04051
Metabolite Identification
Common NameAerobactin
DescriptionAerobactin is a virulence factor for enteric bacteria found occasionally in humans, and is produced by bacteria such as Enterobacter cloacae. E. cloacae is part of the normal intestinal floras of many individuals and not a primary human pathogen but has been considered to be an important cause of nosocomial infections. Aerobactin secretion in vivo could be an important step in the stages of the infection cycle during which intestine-populating opportunistic bacteria effectively colonize the gut, penetrate the mucous layer covering the intestinal villi, translocate out of intestinal lumen through the epithelial cells, and finally spread to organs within which they may survive. (PMID: 9453621 , 8752377 ).
Structure
Data?1601070029
Synonyms
ValueSource
(8S,16S)-3,12,21-Trihydroxy-2,10,14,22-tetraoxo-3,9,15,21-tetraazatricosane-8,12,16-tricarboxylic acidChEBI
(8S,16S)-3,12,21-Trihydroxy-2,10,14,22-tetraoxo-3,9,15,21-tetraazatricosane-8,12,16-tricarboxylateGenerator
AerobactinHMDB
Chemical FormulaC22H36N4O13
Average Molecular Weight564.5402
Monoisotopic Molecular Weight564.227887258
IUPAC Name(2S)-2-[3-carboxy-3-({[(1S)-1-carboxy-5-(N-hydroxyacetamido)pentyl]carbamoyl}methyl)-3-hydroxypropanamido]-6-(N-hydroxyacetamido)hexanoic acid
Traditional Nameaerobactin
CAS Registry Number26198-65-2
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 KeyKDHHWXGBNUCREU-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.86 g/LALOGPS
logP-0.98ALOGPS
logP-3ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)3.02ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area271.41 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity127.26 m³·mol⁻¹ChemAxon
Polarizability54.02 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+229.06331661259
DarkChem[M-H]-222.67331661259
DeepCCS[M+H]+213.43530932474
DeepCCS[M-H]-211.03930932474
DeepCCS[M-2H]-243.92430932474
DeepCCS[M+Na]+219.34730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AerobactinCC(=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)=O5420.0Standard polar33892256
AerobactinCC(=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)=O3496.8Standard non polar33892256
AerobactinCC(=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)=O4656.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Aerobactin,1TMS,isomer #1CC(=O)N(O)CCCC[C@H](NC(=O)CC(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(=O)O)(O[Si](C)(C)C)C(=O)O)C(=O)O4449.7Semi standard non polar33892256
Aerobactin,1TMS,isomer #2CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(=O)O[Si](C)(C)C)C(=O)O)C(=O)O4367.3Semi standard non polar33892256
Aerobactin,1TMS,isomer #3CC(=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[Si](C)(C)C)C(=O)O4406.3Semi standard non polar33892256
Aerobactin,1TMS,isomer #4CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N([C@@H](CCCCN(O)C(C)=O)C(=O)O)[Si](C)(C)C)C(=O)O)C(=O)O4398.0Semi standard non polar33892256
Aerobactin,2TMS,isomer #1CC(=O)N(O)CCCC[C@H](NC(=O)CC(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O)C(=O)O4298.6Semi standard non polar33892256
Aerobactin,2TMS,isomer #2CC(=O)N(O)CCCC[C@H](NC(=O)CC(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(=O)O)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O4300.5Semi standard non polar33892256
Aerobactin,2TMS,isomer #3CC(=O)N(O)CCCC[C@H](NC(=O)CC(CC(=O)N([C@@H](CCCCN(O)C(C)=O)C(=O)O)[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O)C(=O)O4321.7Semi standard non polar33892256
Aerobactin,2TMS,isomer #4CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O4251.2Semi standard non polar33892256
Aerobactin,2TMS,isomer #5CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(=O)O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C4240.7Semi standard non polar33892256
Aerobactin,2TMS,isomer #6CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N([C@@H](CCCCN(O)C(C)=O)C(=O)O)[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C4255.9Semi standard non polar33892256
Aerobactin,2TMS,isomer #7CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N([C@@H](CCCCN(O)C(C)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O4272.3Semi standard non polar33892256
Aerobactin,2TMS,isomer #8CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N([C@@H](CCCCN(O)C(C)=O)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O4252.3Semi standard non polar33892256
Aerobactin,2TMS,isomer #9CC(=O)N(O)CCCC[C@@H](C(=O)O)N(C(=O)CC(O)(CC(=O)N([C@@H](CCCCN(O)C(C)=O)C(=O)O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C4266.0Semi standard non polar33892256
Aerobactin,3TMS,isomer #1CC(=O)N(O)CCCC[C@H](NC(=O)CC(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O4205.4Semi standard non polar33892256
Aerobactin,3TMS,isomer #10CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N([C@@H](CCCCN(O)C(C)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C4200.4Semi standard non polar33892256
Aerobactin,3TMS,isomer #11CC(=O)N(O)CCCC[C@@H](C(=O)O)N(C(=O)CC(O)(CC(=O)N([C@@H](CCCCN(O)C(C)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C4215.5Semi standard non polar33892256
Aerobactin,3TMS,isomer #12CC(=O)N(O)CCCC[C@@H](C(=O)O)N(C(=O)CC(O)(CC(=O)N([C@@H](CCCCN(O)C(C)=O)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C4199.4Semi standard non polar33892256
Aerobactin,3TMS,isomer #2CC(=O)N(O)CCCC[C@H](NC(=O)CC(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C4203.2Semi standard non polar33892256
Aerobactin,3TMS,isomer #3CC(=O)N(O)CCCC[C@H](NC(=O)CC(CC(=O)N([C@@H](CCCCN(O)C(C)=O)C(=O)O)[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C4239.8Semi standard non polar33892256
Aerobactin,3TMS,isomer #4CC(=O)N(O)CCCC[C@H](NC(=O)CC(CC(=O)N([C@@H](CCCCN(O)C(C)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O)C(=O)O4252.0Semi standard non polar33892256
Aerobactin,3TMS,isomer #5CC(=O)N(O)CCCC[C@H](NC(=O)CC(CC(=O)N([C@@H](CCCCN(O)C(C)=O)C(=O)O)[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O4234.9Semi standard non polar33892256
Aerobactin,3TMS,isomer #6CC(=O)N(O)CCCC[C@@H](C(=O)O)N(C(=O)CC(CC(=O)N([C@@H](CCCCN(O)C(C)=O)C(=O)O)[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C4260.9Semi standard non polar33892256
Aerobactin,3TMS,isomer #7CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4152.9Semi standard non polar33892256
Aerobactin,3TMS,isomer #8CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N([C@@H](CCCCN(O)C(C)=O)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4182.7Semi standard non polar33892256
Aerobactin,3TMS,isomer #9CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N([C@@H](CCCCN(O)C(C)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O4192.1Semi standard non polar33892256
Aerobactin,4TMS,isomer #1CC(=O)N(O)CCCC[C@H](NC(=O)CC(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4118.1Semi standard non polar33892256
Aerobactin,4TMS,isomer #2CC(=O)N(O)CCCC[C@H](NC(=O)CC(CC(=O)N([C@@H](CCCCN(O)C(C)=O)C(=O)O)[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4167.9Semi standard non polar33892256
Aerobactin,4TMS,isomer #3CC(=O)N(O)CCCC[C@H](NC(=O)CC(CC(=O)N([C@@H](CCCCN(O)C(C)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O4175.7Semi standard non polar33892256
Aerobactin,4TMS,isomer #4CC(=O)N(O)CCCC[C@H](NC(=O)CC(CC(=O)N([C@@H](CCCCN(O)C(C)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C4180.1Semi standard non polar33892256
Aerobactin,4TMS,isomer #5CC(=O)N(O)CCCC[C@@H](C(=O)O)N(C(=O)CC(CC(=O)N([C@@H](CCCCN(O)C(C)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C4223.8Semi standard non polar33892256
Aerobactin,4TMS,isomer #6CC(=O)N(O)CCCC[C@@H](C(=O)O)N(C(=O)CC(CC(=O)N([C@@H](CCCCN(O)C(C)=O)C(=O)O)[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C4204.9Semi standard non polar33892256
Aerobactin,4TMS,isomer #7CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N([C@@H](CCCCN(O)C(C)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4126.2Semi standard non polar33892256
Aerobactin,4TMS,isomer #8CC(=O)N(O)CCCC[C@@H](C(=O)O)N(C(=O)CC(O)(CC(=O)N([C@@H](CCCCN(O)C(C)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C4161.6Semi standard non polar33892256
Aerobactin,4TMS,isomer #9CC(=O)N(O)CCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC(O)(CC(=O)N([C@@H](CCCCN(O)C(C)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C4183.5Semi standard non polar33892256
Aerobactin,1TBDMS,isomer #1CC(=O)N(O)CCCC[C@H](NC(=O)CC(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O4631.7Semi standard non polar33892256
Aerobactin,1TBDMS,isomer #2CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O4599.8Semi standard non polar33892256
Aerobactin,1TBDMS,isomer #3CC(=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[Si](C)(C)C(C)(C)C)C(=O)O4633.1Semi standard non polar33892256
Aerobactin,1TBDMS,isomer #4CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N([C@@H](CCCCN(O)C(C)=O)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O4612.2Semi standard non polar33892256
Aerobactin,2TBDMS,isomer #1CC(=O)N(O)CCCC[C@H](NC(=O)CC(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O4733.4Semi standard non polar33892256
Aerobactin,2TBDMS,isomer #2CC(=O)N(O)CCCC[C@H](NC(=O)CC(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O4740.9Semi standard non polar33892256
Aerobactin,2TBDMS,isomer #3CC(=O)N(O)CCCC[C@H](NC(=O)CC(CC(=O)N([C@@H](CCCCN(O)C(C)=O)C(=O)O)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O4729.1Semi standard non polar33892256
Aerobactin,2TBDMS,isomer #4CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O4712.0Semi standard non polar33892256
Aerobactin,2TBDMS,isomer #5CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C4695.3Semi standard non polar33892256
Aerobactin,2TBDMS,isomer #6CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N([C@@H](CCCCN(O)C(C)=O)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C4705.2Semi standard non polar33892256
Aerobactin,2TBDMS,isomer #7CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N([C@@H](CCCCN(O)C(C)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O4705.6Semi standard non polar33892256
Aerobactin,2TBDMS,isomer #8CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N([C@@H](CCCCN(O)C(C)=O)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O4704.8Semi standard non polar33892256
Aerobactin,2TBDMS,isomer #9CC(=O)N(O)CCCC[C@@H](C(=O)O)N(C(=O)CC(O)(CC(=O)N([C@@H](CCCCN(O)C(C)=O)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C4689.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Aerobactin GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-9114360000-aae8c90dd540d7190ae42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aerobactin GC-MS (1 TMS) - 70eV, Positivesplash10-0006-6004191000-a3d9063b76c1b9fcce3c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aerobactin GC-MS ("Aerobactin,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aerobactin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aerobactin GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aerobactin GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aerobactin GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aerobactin GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aerobactin GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aerobactin GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aerobactin GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aerobactin GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aerobactin GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aerobactin GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aerobactin GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aerobactin GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aerobactin GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aerobactin GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aerobactin GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aerobactin GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aerobactin GC-MS (TMS_3_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aerobactin GC-MS (TMS_3_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aerobactin GC-MS (TMS_3_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aerobactin GC-MS (TMS_3_9) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aerobactin GC-MS (TMS_3_10) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aerobactin 10V, Positive-QTOFsplash10-014i-0111190000-6cceaaf6740bbfb89d962015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aerobactin 20V, Positive-QTOFsplash10-052b-0791880000-fb56d3b8852220ec731a2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aerobactin 40V, Positive-QTOFsplash10-000i-2962330000-5df621761fc9c79042512015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aerobactin 10V, Negative-QTOFsplash10-01b9-2024090000-7b805b2f239cf5b4ee972015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aerobactin 20V, Negative-QTOFsplash10-0v4j-2192280000-21815bd606980decb1a52015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aerobactin 40V, Negative-QTOFsplash10-0ufr-2291010000-4d44fb96363a2d1430392015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aerobactin 10V, Positive-QTOFsplash10-05fr-0000290000-4709b6365471098376862021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aerobactin 20V, Positive-QTOFsplash10-0a4i-0321390000-5cfd6c97627637f03efe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aerobactin 40V, Positive-QTOFsplash10-053u-2910300000-c2c77f243e63232cf5f22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aerobactin 10V, Negative-QTOFsplash10-0fka-2000190000-14f7c8f7e438026bb6c82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aerobactin 20V, Negative-QTOFsplash10-0udi-1011290000-aee3ea2f25dfea9dc2d02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aerobactin 40V, Negative-QTOFsplash10-0f89-2291100000-221052676a4a2ac8f3912021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023292
KNApSAcK IDNot Available
Chemspider ID110318
KEGG Compound IDC05554
BioCyc IDAEROBACTIN
BiGG IDNot Available
Wikipedia LinkAerobactin
METLIN ID7008
PubChem Compound123762
PDB IDNot Available
ChEBI ID18157
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Sharma S, Harjai K, Mittal R: Enhanced siderophore production and mouse kidney pathogenicity in Escherichia coli grown in urine. J Med Microbiol. 1991 Dec;35(6):325-9. [PubMed:1836502 ]
  2. Williams PH, Carbonetti NH: Iron, siderophores, and the pursuit of virulence: independence of the aerobactin and enterochelin iron uptake systems in Escherichia coli. Infect Immun. 1986 Mar;51(3):942-7. [PubMed:2936686 ]
  3. Vazquez F, Mendoza MC, Viejo G, Mendez FJ: Survey of Escherichia coli septicemia over a six-year period. Eur J Clin Microbiol Infect Dis. 1992 Feb;11(2):110-7. [PubMed:1396724 ]
  4. Schlager TA, Whittam TS, Hendley JO, Wilson RA, Bhang J, Grady R, Stapleton A: Expression of virulence factors among Escherichia coli isolated from the periurethra and urine of children with neurogenic bladder on intermittent catheterization. Pediatr Infect Dis J. 2000 Jan;19(1):37-41. [PubMed:10643848 ]
  5. Opal SM, Cross AS, Gemski P, Lyhte LW: Aerobactin and alpha-hemolysin as virulence determinants in Escherichia coli isolated from human blood, urine, and stool. J Infect Dis. 1990 Apr;161(4):794-6. [PubMed:2181035 ]
  6. Keller R, Pedroso MZ, Ritchmann R, Silva RM: Occurrence of virulence-associated properties in Enterobacter cloacae. Infect Immun. 1998 Feb;66(2):645-9. [PubMed:9453621 ]
  7. Yamamoto S, Shinoda S: [Iron uptake mechanisms of pathogenic bacteria]. Nihon Saikingaku Zasshi. 1996 Feb;51(2):523-47. [PubMed:8752377 ]