Thiopeptin Ba (CHEM024519)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:45:33 UTC
Update Date2016-11-09 01:17:54 UTC
Accession NumberCHEM024519
Identification
Common NameThiopeptin Ba
ClassSmall Molecule
DescriptionIt is used as a feed additive.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TatemycinHMDB
ThiofeedHMDB
Thiopeptin bHMDB
2-({2-[({2-[(11Z)-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-6,9,16,38,41,44,47,59-octahydroxy-8,60-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-28-oxo-37-(propan-2-yl)-23-sulfanyl-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2²⁹,³².1²,⁵.1¹²,¹⁵.1¹⁹,²².1³¹,³⁵.1⁵⁴,⁵⁷.0¹,⁵³]tetrahexaconta-2(64),4,6,9,12(63),16,19(62),21,23,29,31,33,38,41,44,47,54,57,60-nonadecaen-51-yl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]-1-hydroxyprop-2-en-1-ylidene}amino)prop-2-enoateGenerator
2-({2-[({2-[(11Z)-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-6,9,16,38,41,44,47,59-octahydroxy-8,60-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-28-oxo-37-(propan-2-yl)-23-sulphanyl-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2²⁹,³².1²,⁵.1¹²,¹⁵.1¹⁹,²².1³¹,³⁵.1⁵⁴,⁵⁷.0¹,⁵³]tetrahexaconta-2(64),4,6,9,12(63),16,19(62),21,23,29,31,33,38,41,44,47,54,57,60-nonadecaen-51-yl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]-1-hydroxyprop-2-en-1-ylidene}amino)prop-2-enoateGenerator
2-({2-[({2-[(11Z)-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-6,9,16,38,41,44,47,59-octahydroxy-8,60-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-28-oxo-37-(propan-2-yl)-23-sulphanyl-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2²⁹,³².1²,⁵.1¹²,¹⁵.1¹⁹,²².1³¹,³⁵.1⁵⁴,⁵⁷.0¹,⁵³]tetrahexaconta-2(64),4,6,9,12(63),16,19(62),21,23,29,31,33,38,41,44,47,54,57,60-nonadecaen-51-yl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]-1-hydroxyprop-2-en-1-ylidene}amino)prop-2-enoic acidGenerator
Chemical FormulaC71H84N18O18S6
Average Molecular Mass1669.926 g/mol
Monoisotopic Mass1668.454 g/mol
CAS Registry Number70606-90-5
IUPAC Name2-[2-({2-[(11Z)-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,60-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-6,9,16,28,38,41,44,47-octaoxo-37-(propan-2-yl)-23-sulfanylidene-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2²⁹,³².1²,⁵.1¹²,¹⁵.1¹⁹,²².1³¹,³⁵.1⁵⁴,⁵⁷.0¹,⁵³]tetrahexaconta-2(64),4,12(63),19(62),21,29,31,33,54,57,60-undecaen-51-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid
Traditional Name2-[2-({2-[(11Z)-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,60-bis(1-hydroxyethyl)-37-isopropyl-26,40,46-trimethyl-43-methylidene-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2²⁹,³².1²,⁵.1¹²,¹⁵.1¹⁹,²².1³¹,³⁵.1⁵⁴,⁵⁷.0¹,⁵³]tetrahexaconta-2(64),4,12(63),19(62),21,29,31,33,54,57,60-undecaen-51-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid
SMILESC\C=C1/NC(=O)C(NC(=O)C2=CSC(=N2)C23CCC(NC2C2=CSC(=N2)C(NC(=S)C2=CSC(=N2)C(NC(=O)C2CSC1=N2)C(C)(O)C(C)O)C(C)OC(=O)C1=NC2=C(C=CC(NC(C(C)C)C(=O)NC(C)C(=O)NC(=C)C(=O)NC(C)C(=O)N3)C2O)C(=C1)C(C)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(O)=O)C(C)O
InChI IdentifierInChI=1S/C71H84N18O18S6/c1-14-37-63-82-43(22-109-63)59(100)88-52(70(13,106)34(12)92)66-84-45(24-112-66)62(108)87-48-33(11)107-68(105)40-19-36(31(9)90)35-15-16-38(50(93)49(35)78-40)77-46(25(2)3)60(101)75-28(6)54(95)72-26(4)53(94)73-29(7)56(97)89-71(69-85-44(23-113-69)58(99)86-47(32(10)91)61(102)80-37)18-17-39(79-51(71)41-20-111-65(48)81-41)64-83-42(21-110-64)57(98)74-27(5)55(96)76-30(8)67(103)104/h14-16,19-21,23-25,28-29,31-34,38-39,43,46-48,50-52,77,79,90-93,106H,4-5,8,17-18,22H2,1-3,6-7,9-13H3,(H,72,95)(H,73,94)(H,74,98)(H,75,101)(H,76,96)(H,80,102)(H,86,99)(H,87,108)(H,88,100)(H,89,97)(H,103,104)/b37-14-
InChI KeyXLCGNZQPUQXSOY-ASKSIGGCSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Cyclic alpha peptide
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Pyridine carboxylic acid
  • 2-heteroaryl carboxamide
  • Thiazolecarboxamide
  • Thiazolecarboxylic acid or derivatives
  • 2,4-disubstituted 1,3-thiazole
  • Aralkylamine
  • Piperidine
  • Pyridine
  • Dicarboxylic acid or derivatives
  • Imidothiolactone
  • Thiolactam
  • Meta-thiazoline
  • Thiazole
  • Heteroaromatic compound
  • Azole
  • Tertiary alcohol
  • Lactone
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid
  • Lactam
  • Amino acid or derivatives
  • Secondary alcohol
  • Carboxylic acid ester
  • Oxacycle
  • Azacycle
  • Carboxylic acid
  • Organoheterocyclic compound
  • Secondary aliphatic amine
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Secondary amine
  • Amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Alcohol
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Aromatic alcohol
  • Thiocarbonyl group
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.0077 g/LALOGPS
logP2.08ALOGPS
logP-3.2ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)2.61ChemAxon
pKa (Strongest Basic)7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count25ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area539.55 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity416.29 m³·mol⁻¹ChemAxon
Polarizability168.13 ųChemAxon
Number of Rings10ChemAxon
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, Positivesplash10-0ue9-0000129000-f841475ee7ad4edbeafdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ku-7100985000-5f60c4e1e109692e8f72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000f-9302661000-cd94b49bf318f32f0da0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0pb9-0000009000-3e313632d24753aefa39Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-2000098000-14c719c7206ad225a739Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9200002000-8ca8d6f66d7660907736Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000009000-6f9a6b8f3bbecccf3624Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-1000039000-7818831f23c679b8eef2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02t9-1001279000-597f4a5d1b2acb54b1eaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gx0-0000098000-1545de143525f13c45d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f79-0000092000-82c9f0cd629f6c06bf3dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ko-5000319000-d06dd49530d9bacda501Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
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 IDHMDB0030517
FooDB IDFDB002389
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 ID16143525
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.