Record Information
Version1.0
Creation Date2016-05-22 05:06:30 UTC
Update Date2016-11-09 01:15:46 UTC
Accession NumberCHEM018263
Identification
Common NameColistin sulfate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HMDB Contaminants - Urine
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
(6S)-N-[(1S)-3-Amino-1-{[(1S,2R)-1-{[(1S)-3-amino-1-{[(3R,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-2,5,8,11,14,17,20-heptahydroxy-3-[(1S)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl]-C-hydroxycarbonimidoyl}propyl]-6-methyloctanimidate; sulfateGenerator
(6S)-N-[(1S)-3-Amino-1-{[(1S,2R)-1-{[(1S)-3-amino-1-{[(3R,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-2,5,8,11,14,17,20-heptahydroxy-3-[(1S)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl]-C-hydroxycarbonimidoyl}propyl]-6-methyloctanimidate; sulphateGenerator
(6S)-N-[(1S)-3-Amino-1-{[(1S,2R)-1-{[(1S)-3-amino-1-{[(3R,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-2,5,8,11,14,17,20-heptahydroxy-3-[(1S)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl]-C-hydroxycarbonimidoyl}propyl]-6-methyloctanimidic acid; sulphuric acidGenerator
(6S)-N-[(1S)-3-Amino-1-{[(1S,2R)-1-{[(1S)-3-amino-1-{[(3R,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-2,5,8,11,14,17,20-heptahydroxy-3-[(1S)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl]-C-hydroxycarbonimidoyl}propyl]-6-methyloctanimidate
sulfate
sulphate
(6S)-N-[(1S)-3-Amino-1-{[(1S,2R)-1-{[(1S)-3-amino-1-{[(3R,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-2,5,8,11,14,17,20-heptahydroxy-3-[(1S)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl]-C-hydroxycarbonimidoyl}propyl]-6-methyloctanimidic acid
sulphuric acid
Chemical FormulaC53H102N16O17S
Average Molecular Mass1267.550 g/mol
Monoisotopic Mass1266.733 g/mol
CAS Registry Number1264-72-8
IUPAC Name(6S)-N-[(1S)-3-amino-1-{[(1S,2R)-1-{[(1S)-3-amino-1-{[(3R,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-2,5,8,11,14,17,20-heptahydroxy-3-[(1S)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl]-C-hydroxycarbonimidoyl}propyl]-6-methyloctanimidic acid; sulfuric acid
Traditional Name(6S)-N-[(1S)-3-amino-1-{[(1S,2R)-1-{[(1S)-3-amino-1-{[(3R,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-2,5,8,11,14,17,20-heptahydroxy-3-[(1S)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl]-C-hydroxycarbonimidoyl}propyl]-6-methyloctanimidic acid; sulfuric acid
SMILESOS(O)(=O)=O.[H][C@](C)(CC)CCCCC(O)=N[C@@]([H])(CCN)C(O)=N[C@]([H])(C(O)=N[C@@]([H])(CCN)C(O)=N[C@@]1([H])CCN=C(O)[C@]([H])(N=C(O)[C@]([H])(CCN)N=C(O)[C@]([H])(CCN)N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@@]([H])(CC(C)C)N=C(O)[C@]([H])(CCN)N=C1O)[C@]([H])(C)O)[C@@]([H])(C)O
InChI IdentifierInChI=1S/C53H100N16O13.H2O4S/c1-9-30(6)12-10-11-13-41(72)60-33(14-20-54)48(77)69-43(32(8)71)53(82)65-36(17-23-57)45(74)64-38-19-25-59-52(81)42(31(7)70)68-49(78)37(18-24-58)62-44(73)34(15-21-55)63-50(79)39(26-28(2)3)67-51(80)40(27-29(4)5)66-46(75)35(16-22-56)61-47(38)76;1-5(2,3)4/h28-40,42-43,70-71H,9-27,54-58H2,1-8H3,(H,59,81)(H,60,72)(H,61,76)(H,62,73)(H,63,79)(H,64,74)(H,65,82)(H,66,75)(H,67,80)(H,68,78)(H,69,77);(H2,1,2,3,4)/t30-,31-,32+,33-,34-,35-,36-,37-,38-,39-,40+,42+,43-;/m0./s1
InChI KeyZJIWRHLZXQPFAD-UIVINLTNSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
KingdomOrganic compounds
Super ClassOrganic Polymers
ClassPolypeptides
Sub ClassNot Available
Direct ParentPolypeptides
Alternative Parents
Substituents
  • Polypeptide
  • Cyclic alpha peptide
  • Macrolactam
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Sulfuric acid
  • Fatty acyl
  • N-acyl-amine
  • Fatty amide
  • Organic sulfuric acid or derivatives
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Amino acid or derivatives
  • Carboxamide group
  • Lactam
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Organopnictogen compound
  • Alcohol
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Amine
  • Primary amine
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
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 Solubility0.07 g/LALOGPS
logP0.33ALOGPS
logP1.36ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)2.68ChemAxon
Physiological Charge5ChemAxon
Hydrogen Acceptor Count29ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area529.05 ŲChemAxon
Rotatable Bond Count29ChemAxon
Refractivity308.01 m³·mol⁻¹ChemAxon
Polarizability126.97 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-57b270f47435f13cb562Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0090000000-57b270f47435f13cb562Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0090000000-57b270f47435f13cb562Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-0d3f145034d43de46fe2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-0d3f145034d43de46fe2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0090000000-0d3f145034d43de46fe2Spectrum
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 IDNot Available
FooDB IDNot Available
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 ID60196262
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available