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Showing Compound Tylosin (FDB012374)

Record Information
Version1.0
Creation date2010-04-08 22:10:08 UTC
Update date2019-11-26 03:06:39 UTC
Primary IDFDB012374
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTylosin
DescriptionTylosin, also known as tylan or tartrate, tylosin, belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Tylosin is found, on average, in the highest concentration within milk (cow). Tylosin has also been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make tylosin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Tylosin.
CAS Number1401-69-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
TylanMeSH
Tylosin hydrochlorideMeSH
Tylosin tartrate (salt)MeSH
TylosineMeSH
Tartrate, tylosinMeSH
Tylosin tartrateMeSH
Hydrochloride, tylosinMeSH
FradizineMeSH
Corvel-tylocineHMDB
DehydrorelomycinHMDB
elanco-mHMDB
FrazidineHMDB
norco T-2HMDB
ParkenovaHMDB
TylonHMDB
TylosinMeSH
Corvel-Tylocinedb_source
Elanco-Mdb_source
Norco T-2db_source
Predicted Properties
PropertyValueSource
Water Solubility0.21 g/LALOGPS
logP1.46ALOGPS
logP2.32ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)12.45ChemAxon
pKa (Strongest Basic)7.2ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area238.67 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity232.21 m³·mol⁻¹ChemAxon
Polarizability98.82 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC46H77NO17
IUPAC name2-[(11E,13E)-6-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl}oxy)-16-ethyl-4-hydroxy-15-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
InChI IdentifierInChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+
InChI KeyWBPYTXDJUQJLPQ-LLMNDNAOSA-N
Isomeric SMILESCCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(C2O)N(C)C)C(CC=O)CC(C)C(=O)\C=C\C(\C)=C\C1COC1OC(C)C(O)C(OC)C1OC
Average Molecular Weight916.1001
Monoisotopic Molecular Weight915.519150043
Classification
Description Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentAminoglycosides
Alternative Parents
Substituents
  • Aminoglycoside core
  • Macrolide
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Alpha-hydrogen aldehyde
  • Tertiary alcohol
  • 1,2-aminoalcohol
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Ketone
  • Lactone
  • Cyclic ketone
  • Secondary alcohol
  • Tertiary aliphatic amine
  • Tertiary amine
  • Acetal
  • Organoheterocyclic compound
  • Ether
  • Monocarboxylic acid or derivatives
  • Dialkyl ether
  • Oxacycle
  • Carboxylic acid derivative
  • Organopnictogen compound
  • Carbonyl group
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organic nitrogen compound
  • Amine
  • Aldehyde
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 60.31%; H 8.47%; N 1.53%; O 29.69%DFC
Melting PointMp 131°DFC
Boiling PointNot Available
Experimental Water Solubility0.005 mg/mL at 25 oCMERCK INDEX (2001)
Experimental logP1.63MCFARLAND,JW ET AL. (1997)
Experimental pKa7.73
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D -55DFC
Spectroscopic UV Data[neutral] lmax 288 (E1%/1cm 241) (H2O) (Berdy)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000t-0100190762-470bea8fef78f920d2b42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-008a-1200490300-d317b82ba97107fcfb362017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-059t-1800590010-9c2e267d4192bf0461ad2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dj-0981080686-b55a1155803a66b21a132017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1500192030-26b62428a4b5cb8996912017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-5300090100-13d7422257d01f00b74e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0301000196-ce9ae9d224dad12ba4462021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03ka-3900030482-eb51ac617d0c89ec92b92021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-6409071031-8aea06aa6faeab4d5fdb2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0101011379-688871723cabd3ef4fc82021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0102040193-64d948930b3ff5335ca82021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0avj-1900130000-eec2f3b7d123d62b59542021-09-25View Spectrum
NMRNot Available
ChemSpider ID4865403
ChEMBL IDNot Available
KEGG Compound IDC01457
Pubchem Compound ID6260974
Pubchem Substance IDNot Available
ChEBI ID17658
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34108
CRC / DFC (Dictionary of Food Compounds) IDHGQ92-R:HGQ92-R
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDTylosin
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference