ALPHA-ACETOLACTATE DECARBOXYLASE ENZYME PREPARATION FROM BACILLUS SUBTILIS RECOMBINANT (CHEM004585)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:52:20 UTC
Update Date2016-11-09 01:09:22 UTC
Accession NumberCHEM004585
Identification
Common NameALPHA-ACETOLACTATE DECARBOXYLASE ENZYME PREPARATION FROM BACILLUS SUBTILIS RECOMBINANT
ClassSmall Molecule
Descriptionalpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant) is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
a-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant)Generator
a-Acetolactic acid decarboxylase (enzyme preparation from bacillus subtilis recombinant)Generator
alpha-Acetolactic acid decarboxylase (enzyme preparation from bacillus subtilis recombinant)Generator
Α-acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant)Generator
Α-acetolactic acid decarboxylase (enzyme preparation from bacillus subtilis recombinant)Generator
N-[4-(4-Indan-2-yl-piperazine-1-sulfonyl)-phenyl]-acetamideHMDB
N-(4-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]sulfonyl}phenyl)ethanimidateHMDB
N-(4-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]sulphonyl}phenyl)ethanimidateHMDB
N-(4-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]sulphonyl}phenyl)ethanimidic acidHMDB
Chemical FormulaC21H25N3O3S
Average Molecular Mass399.507 g/mol
Monoisotopic Mass399.162 g/mol
CAS Registry Number977164-02-5
IUPAC Name(Z)-N-(4-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]sulfonyl}phenyl)ethenimidic acid
Traditional Name(Z)-N-{4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-ylsulfonyl]phenyl}ethenimidic acid
SMILESC\C(O)=N\C1=CC=C(C=C1)S(=O)(=O)N1CCN(CC1)C1CC2=CC=CC=C2C1
InChI IdentifierInChI=1S/C21H25N3O3S/c1-16(25)22-19-6-8-21(9-7-19)28(26,27)24-12-10-23(11-13-24)20-14-17-4-2-3-5-18(17)15-20/h2-9,20H,10-15H2,1H3,(H,22,25)
InChI KeyKYLPQCURLYFTQK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentBenzenesulfonamides
Alternative Parents
Substituents
  • Acetanilide
  • Benzenesulfonamide
  • Indane
  • N-acetylarylamine
  • Benzenesulfonyl group
  • Anilide
  • N-arylamide
  • N-alkylpiperazine
  • Aralkylamine
  • 1,4-diazinane
  • Piperazine
  • Organosulfonic acid amide
  • Acetamide
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Tertiary aliphatic amine
  • Tertiary amine
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organopnictogen compound
  • Amine
  • Organooxygen compound
  • Organosulfur compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • 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 Solubility0.036 g/LALOGPS
logP1.96ALOGPS
logP2.23ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)6.31ChemAxon
pKa (Strongest Basic)6.98ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area73.21 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity112.02 m³·mol⁻¹ChemAxon
Polarizability43.63 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-2792000000-8981344b37ecba5ea8a1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0pbi-6986300000-59b06a0b1106264b8928Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zfr-0218900000-1408f6ac04cdf534f306Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-1928100000-9a9e0b6db581749926c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-2911000000-7a7a0c77c15772dcafa9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-650cb35c898bf3a452abSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-1219000000-52072b5a4270ee530533Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0w2c-6920000000-aad42ce3a2aa2edbed83Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0k92-0009000000-e9aaf32ab7e9e9dc764dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0009000000-6d235be70f9a35af3f68Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05o1-1921000000-d138fbbd7b2d99dfdf6fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0100900000-f77022a6a41addc393b6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0311900000-dbeb165c4904d78ecd2fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-8912000000-b9fb87e4e1d6bb93d5adSpectrum
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 IDHMDB0032156
FooDB IDFDB008885
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID977164
ChEBI IDNot Available
PubChem Compound ID1151802
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. EAFUS: Everything Added to Food in the United States.