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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2022-03-07 02:51:54 UTC
HMDB IDHMDB0015243
Secondary Accession Numbers
  • HMDB15243
Metabolite Identification
Common NameColistimethate
DescriptionColistimethate belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Colistimethate is a drug. Based on a literature review very few articles have been published on Colistimethate.
Structure
Data?1582753274
Synonyms
ValueSource
Colistimethic acidGenerator
N-[1-({1-[(1-{[2,5,8,11,14,17,20-heptahydroxy-3-(1-hydroxyethyl)-12,15-bis(2-methylpropyl)-6,9,18-tris({2-[(sulfomethyl)amino]ethyl})-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}-3-[(sulfomethyl)amino]propyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)-3-[(sulfomethyl)amino]propyl]-6-methyloctanimidateHMDB
N-[1-({1-[(1-{[2,5,8,11,14,17,20-heptahydroxy-3-(1-hydroxyethyl)-12,15-bis(2-methylpropyl)-6,9,18-tris({2-[(sulphomethyl)amino]ethyl})-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}-3-[(sulphomethyl)amino]propyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)-3-[(sulphomethyl)amino]propyl]-6-methyloctanimidateHMDB
N-[1-({1-[(1-{[2,5,8,11,14,17,20-heptahydroxy-3-(1-hydroxyethyl)-12,15-bis(2-methylpropyl)-6,9,18-tris({2-[(sulphomethyl)amino]ethyl})-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}-3-[(sulphomethyl)amino]propyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)-3-[(sulphomethyl)amino]propyl]-6-methyloctanimidic acidHMDB
Colistin sodium methanesulfonateHMDB
Colistimethate sodiumHMDB
Colistinmethanesulfonic acidHMDB
Colistimethate, disodium saltHMDB
Chemical FormulaC58H110N16O28S5
Average Molecular Weight1639.909
Monoisotopic Molecular Weight1638.627900466
IUPAC Name[(3-{3-hydroxy-2-[2-(6-methyloctanamido)-4-[(sulfomethyl)amino]butanamido]butanamido}-3-{[3-(1-hydroxyethyl)-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris({2-[(sulfomethyl)amino]ethyl})-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl)amino]methanesulfonic acid
Traditional Name[(3-{3-hydroxy-2-[2-(6-methyloctanamido)-4-[(sulfomethyl)amino]butanamido]butanamido}-3-{[3-(1-hydroxyethyl)-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris({2-[(sulfomethyl)amino]ethyl})-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl)amino]methanesulfonic acid
CAS Registry Number8068-28-8
SMILES
CCC(C)CCCCC(=O)NC(CCNCS(O)(=O)=O)C(=O)NC(C(C)O)C(=O)NC(CCNCS(O)(=O)=O)C(=O)NC1CCNC(=O)C(NC(=O)C(CCNCS(O)(=O)=O)NC(=O)C(CCNCS(O)(=O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS(O)(=O)=O)NC1=O)C(C)O
InChI Identifier
InChI=1S/C58H110N16O28S5/c1-9-35(6)12-10-11-13-46(77)65-38(14-20-59-28-103(88,89)90)53(82)74-48(37(8)76)58(87)70-41(17-23-62-31-106(97,98)99)50(79)68-43-19-25-64-57(86)47(36(7)75)73-54(83)42(18-24-63-32-107(100,101)102)67-49(78)39(15-21-60-29-104(91,92)93)69-55(84)44(26-33(2)3)72-56(85)45(27-34(4)5)71-52(81)40(66-51(43)80)16-22-61-30-105(94,95)96/h33-45,47-48,59-63,75-76H,9-32H2,1-8H3,(H,64,86)(H,65,77)(H,66,80)(H,67,78)(H,68,79)(H,69,84)(H,70,87)(H,71,81)(H,72,85)(H,73,83)(H,74,82)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)
InChI KeyBSSIRFLGSWHWDE-UHFFFAOYSA-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
  • N-acyl-alpha amino acid or derivatives
  • Macrolactam
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • N-acyl-amine
  • Fatty acyl
  • Fatty amide
  • Alkanesulfonic acid
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Lactam
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Amino acid or derivatives
  • Carboxylic acid derivative
  • Azacycle
  • Secondary aliphatic amine
  • Organoheterocyclic compound
  • Secondary amine
  • Organic nitrogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility4.17 g/LNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.17 g/LALOGPS
logP-2.2ALOGPS
logP-17ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)-4.3ChemAxon
pKa (Strongest Basic)6.46ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count33ChemAxon
Hydrogen Donor Count23ChemAxon
Polar Surface Area692.56 ŲChemAxon
Rotatable Bond Count44ChemAxon
Refractivity375.79 m³·mol⁻¹ChemAxon
Polarizability164.59 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+398.43430932474
DeepCCS[M-H]-396.7830932474
DeepCCS[M-2H]-430.81430932474
DeepCCS[M+Na]+404.5930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Colistimethate 10V, Positive-QTOFsplash10-0fki-1101229000-e09876a3535ac59eb23a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Colistimethate 20V, Positive-QTOFsplash10-02tj-0201791000-7e893f27f4da1f81879a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Colistimethate 40V, Positive-QTOFsplash10-014i-2911121000-aaa56c5b09a0d54eaa0b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Colistimethate 10V, Negative-QTOFsplash10-05o9-3000093000-5a10468fb03f4828d6042019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Colistimethate 20V, Negative-QTOFsplash10-003r-5000090000-1216f649ff7a273137e12019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Colistimethate 40V, Negative-QTOFsplash10-001i-9101170000-51fd014171a76c8d41c12019-02-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01111 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01111 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDBSALT000415
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID187457
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkColistin
METLIN IDNot Available
PubChem Compound216259
PDB IDNot Available
ChEBI IDNot Available
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 ReferencesNot Available