Novobiocin sodium (CHEM016815)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 03:44:29 UTC
Update Date2026-04-05 18:35:26 UTC
Accession NumberCHEM016815
Identification
Common NameNovobiocin sodium
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
NBKegg
AlbamycinKegg
Sodium 4-[(4-hydroxy-7-{[(2R,3R,4S,5R)-3-hydroxy-4-(C-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxo-2H-chromen-3-yl)carbamoyl]-2-(3-methylbut-2-en-1-yl)benzen-1-olic acidGenerator
Crystallinic acidMeSH
Sodium, novobiocinMeSH
Novobiocin calciumMeSH
Novobiocin, monosodium saltMeSH
Calcium, novobiocinMeSH
NovobiocinMeSH
StreptonivicinMeSH
Monosodium salt novobiocinMeSH
Chemical FormulaC31H35N2NaO11
Average Molecular Mass634.614 g/mol
Monoisotopic Mass634.214 g/mol
CAS Registry Number1476-53-5
IUPAC Namesodium 4-[(4-hydroxy-7-{[(2R,3R,4S,5R)-3-hydroxy-4-(C-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxo-2H-chromen-3-yl)carbamoyl]-2-(3-methylbut-2-en-1-yl)benzen-1-olate
Traditional Namesodium 4-[(4-hydroxy-7-{[(2R,3R,4S,5R)-3-hydroxy-4-(C-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxochromen-3-yl)carbamoyl]-2-(3-methylbut-2-en-1-yl)benzenolate
SMILES[Na+].[H][C@]1(O)[C@]([H])(OC2=C(C)C3=C(C=C2)C(O)=C(NC(=O)C2=CC=C([O-])C(CC=C(C)C)=C2)C(=O)O3)OC(C)(C)[C@]([H])(OC)[C@@]1([H])OC(O)=N
InChI IdentifierInChI=1S/C31H36N2O11.Na/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29;/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37);/q;+1/p-1/t23-,25+,26-,29-;/m1./s1
InChI KeyWWPRGAYLRGSOSU-RNROJPEYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassCoumarin glycosides
Direct ParentCoumarin glycosides
Alternative Parents
Substituents
  • Coumarin o-glycoside
  • Coumarin-7-o-glycoside
  • Phenolic glycoside
  • 4-hydroxycoumarin
  • Hydroxycoumarin
  • Hexose monosaccharide
  • O-glycosyl compound
  • Glycosyl compound
  • 1-benzopyran
  • Benzopyran
  • Benzamide
  • Benzoic acid or derivatives
  • Benzoyl
  • Phenoxide
  • Pyranone
  • Benzenoid
  • Monocyclic benzene moiety
  • Monosaccharide
  • Oxane
  • Pyran
  • Vinylogous acid
  • Heteroaromatic compound
  • Lactone
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Acetal
  • Carboximidic acid derivative
  • Organoheterocyclic compound
  • Organic alkali metal salt
  • Dialkyl ether
  • Ether
  • Carboxylic acid derivative
  • Oxacycle
  • Organic nitrogen compound
  • Imine
  • Organonitrogen compound
  • Organooxygen compound
  • Organic zwitterion
  • Organic salt
  • Organic sodium salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Alcohol
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 Solubility0.019 g/LALOGPS
logP3.48ALOGPS
logP1.41ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)-3.3ChemAxon
pKa (Strongest Basic)11.11ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area199.92 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity180 m³·mol⁻¹ChemAxon
Polarizability64.17 ųChemAxon
Number of Rings4ChemAxon
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, Positivesplash10-0006-2119241000-2a84bbf1dc4e8e236e6eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-054x-2429100000-5a8c783bd293d5b9ec76Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-5912000000-05e9241be5574ba28cceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9113161000-66702ca9deb70a5173b6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9004030000-d8e37a5d0a0e49fe2723Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9212000000-39b7619c437cdb2d7eb4Spectrum
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 IDDBSALT001020
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 ID23663939
Kegg Compound IDC12609
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available