Maduramicin (CHEM023176)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 20:53:06 UTC
Update Date2016-11-09 01:17:39 UTC
Accession NumberCHEM023176
Identification
Common NameMaduramicin
ClassSmall Molecule
DescriptionAnibiotic approved as a feed additive for broiler chickens in the U
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Antibiotic CL 273703HMDB
Antibiotic LL-C 23024a-aHMDB
CL 273703HMDB
CygroHMDB
LL-C 23024a-aHMDB
Maduramicin aHMDB
Maduramicin, inn, usanHMDB
X 14868aHMDB
2-{6-[1-(2-{3'-[(3,4-dimethoxy-6-methyloxan-2-yl)oxy]-5'-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-2-methyl-[2,2'-bioxolane]-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)ethyl]-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl}acetateHMDB
Chemical FormulaC47H80O17
Average Molecular Mass917.128 g/mol
Monoisotopic Mass916.540 g/mol
CAS Registry Number79356-08-4
IUPAC Name2-(6-{1-[2-(5-{3-[(3,4-dimethoxy-6-methyloxan-2-yl)oxy]-5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)oxolan-2-yl}-5-methyloxolan-2-yl)-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl}-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl)acetic acid
Traditional Name(6-{1-[2-(5-{3-[(3,4-dimethoxy-6-methyloxan-2-yl)oxy]-5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)oxolan-2-yl}-5-methyloxolan-2-yl)-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl}-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl)acetic acid
SMILESCOC1CC(C)OC(OC2CC(OC2C2(C)CCC(O2)C2(C)CCC3(CC(O)C(C)C(O3)C(C)C3OC(O)(CC(O)=O)C(C)C(OC)C3OC)O2)C2OC(C)(O)C(C)CC2C)C1OC
InChI IdentifierInChI=1S/C47H80O17/c1-23-18-24(2)45(9,51)61-35(23)31-20-32(59-42-39(55-12)30(53-10)19-25(3)57-42)41(58-31)44(8)15-14-33(60-44)43(7)16-17-46(64-43)21-29(48)26(4)36(62-46)27(5)37-40(56-13)38(54-11)28(6)47(52,63-37)22-34(49)50/h23-33,35-42,48,51-52H,14-22H2,1-13H3,(H,49,50)
InChI KeyVVYPHUVLJAPZHM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentC-glycosyl compounds
Alternative Parents
Substituents
  • C-glycosyl compound
  • Ketal
  • Monosaccharide
  • Oxane
  • Tetrahydrofuran
  • Hemiacetal
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkyl ether
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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 Solubility0.017 g/LALOGPS
logP2.4ALOGPS
logP4.56ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)4.01ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area208.75 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity227.7 m³·mol⁻¹ChemAxon
Polarizability99.21 ųChemAxon
Number of Rings7ChemAxon
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, Positivesplash10-006w-1155016892-cafd3ec21622fc38dfd5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-3103095330-336d3bd0b248c68c3133Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001c-7734395110-35a2472153248426dbdeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zfr-1698000582-48e0032c63ef8bf4e43eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066s-2301232960-c32a0ace0bfb850d33dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05rr-5752496120-765946df29514b0aa469Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-0000000091-89978fd165ea9cb593b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-1000010193-0ba0dc1c32c8871a44f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fbc-8904201632-10e2c5a6c4ee0cffd33cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000000189-1607c1c1a49f0e59864dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01bi-2000000093-5ec0e4a3ad07edb24416Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08g0-6521001859-61788eeda8ea782ac344Spectrum
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 IDHMDB0029453
FooDB IDFDB000573
Phenol Explorer IDNot Available
KNApSAcK IDC00018494
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkMaduramicin
Chemspider ID35032873
ChEBI IDNot Available
PubChem Compound ID131750871
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.