ferribactin (CHEM042225)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:55:12 UTC
Update Date2016-11-09 01:22:37 UTC
Accession NumberCHEM042225
Identification
Common Nameferribactin
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Amino-4-{[1-(6-{[1-({4-carbamimidamido-1-[(2-hydroxy-1-{[4-(N-hydroxyformamido)-1-{[2,5,8,11-tetrahydroxy-3,6-bis(1-hydroxyethyl)-9-[3-(N-hydroxyformamido)propyl]-1,4,7,10-tetraazacyclohexadeca-1,4,7,10-tetraen-12-yl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]butyl}-C-hydroxycarbonimidoyl)-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-1,4,5,6-tetrahydropyrimidin-2-yl)-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}butanoateGenerator
Chemical FormulaC56H90N18O21
Average Molecular Mass1351.441 g/mol
Monoisotopic Mass1350.653 g/mol
CAS Registry NumberNot Available
IUPAC Name2-amino-4-[(1-{4-[(1-{[1-({1-[(1-{[3,6-bis(1-hydroxyethyl)-9-[3-(N-hydroxyformamido)propyl]-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclohexadecan-12-yl]carbamoyl}-4-(N-hydroxyformamido)butyl)carbamoyl]-2-hydroxyethyl}carbamoyl)-4-carbamimidamidobutyl]carbamoyl}-2-hydroxyethyl)carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl}-2-(4-hydroxyphenyl)ethyl)carbamoyl]butanoic acid
Traditional Name2-amino-4-[(1-{4-[(1-{[1-({1-[(1-{[3,6-bis(1-hydroxyethyl)-9-[3-(N-hydroxyformamido)propyl]-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclohexadecan-12-yl]carbamoyl}-4-(N-hydroxyformamido)butyl)carbamoyl]-2-hydroxyethyl}carbamoyl)-4-carbamimidamidobutyl]carbamoyl}-2-hydroxyethyl)carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl}-2-(4-hydroxyphenyl)ethyl)carbamoyl]butanoic acid
SMILESCC(O)C1NC(=O)C(NC(=O)C(CCCN(O)C=O)NC(=O)C(CCCCNC1=O)NC(=O)C(CCCN(O)C=O)NC(=O)C(CO)NC(=O)C(CCCNC(N)=N)NC(=O)C(CO)NC(=O)C1CCNC(=N1)C(CC1=CC=C(O)C=C1)NC(=O)CCC(N)C(O)=O)C(C)O
InChI IdentifierInChI=1S/C56H90N18O21/c1-29(79)43-53(90)61-19-4-3-8-34(46(83)66-37(11-7-23-74(95)28-78)50(87)71-44(30(2)80)54(91)72-43)65-47(84)36(10-6-22-73(94)27-77)68-52(89)40(25-75)69-48(85)35(9-5-20-62-56(58)59)67-51(88)41(26-76)70-49(86)38-18-21-60-45(64-38)39(24-31-12-14-32(81)15-13-31)63-42(82)17-16-33(57)55(92)93/h12-15,27-30,33-41,43-44,75-76,79-81,94-95H,3-11,16-26,57H2,1-2H3,(H,60,64)(H,61,90)(H,63,82)(H,65,84)(H,66,83)(H,67,88)(H,68,89)(H,69,85)(H,70,86)(H,71,87)(H,72,91)(H,92,93)(H4,58,59,62)
InChI KeyXXKMKYGWXRCAHF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentCyclic peptides
Alternative Parents
Substituents
  • Cyclic alpha peptide
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • 1,4,5,6-tetrahydropyrimidine
  • Hydropyrimidine
  • Imidolactam
  • Monocyclic benzene moiety
  • Cyclic carboximidic acid
  • Hydroxamic acid
  • Amino acid or derivatives
  • Guanidine
  • Amino acid
  • Secondary alcohol
  • Amidine
  • Carboxylic acid amidine
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Monocarboxylic acid or derivatives
  • Polyol
  • Organopnictogen compound
  • Amine
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Imine
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Organic oxygen compound
  • Primary alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.32 g/LALOGPS
logP-2.8ALOGPS
logP-14ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)1.85ChemAxon
pKa (Strongest Basic)11.88ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count27ChemAxon
Hydrogen Donor Count23ChemAxon
Polar Surface Area622.84 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity337.37 m³·mol⁻¹ChemAxon
Polarizability134.83 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0029000000-094c4cd1887e93c852bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0cdr-3179202111-6b490547e2168b50c71cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-092a-9678212041-956b30f590c16640da1dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udr-1049000000-6b4a7313bc401ddf2badSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udr-2089000000-580fc50e4dc0fa5215faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0k96-9056204242-466913ee30018ab26bd7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0pb9-0029000000-c4f412ceeb9f9aee1800Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0029000100-a6b297279c4cfcb98b6bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-4291100010-b4a74798d08918a321c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0019000000-3d6f16938204ea1b6334Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0049000000-6e6a20e3029bb9865922Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9252010000-c2e696ed5e8fe371228fSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0304352
FooDB IDFDB030857
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available