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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:01 UTC
Update Date2022-03-07 02:53:18 UTC
HMDB IDHMDB0032295
Secondary Accession Numbers
  • HMDB32295
Metabolite Identification
Common NameGlucose isomerase from streptomyces rubiginosus
DescriptionGlucose isomerase from streptomyces rubiginosus, also known as 1-(benzenesulphonyl)-4-(2-chlorobenzoyl)piperazine, 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. Based on a literature review very few articles have been published on Glucose isomerase from streptomyces rubiginosus.
Structure
Data?1563862244
Synonyms
ValueSource
(2-Chlorophenyl)[4-(phenylsulfonyl)piperazin-1-yl]methanoneHMDB
1-(Benzenesulphonyl)-4-(2-chlorobenzoyl)piperazineHMDB
Chemical FormulaC17H17ClN2O3S
Average Molecular Weight364.846
Monoisotopic Molecular Weight364.064840817
IUPAC Name1-(benzenesulfonyl)-4-(2-chlorobenzoyl)piperazine
Traditional Name1-(benzenesulfonyl)-4-(2-chlorobenzoyl)piperazine
CAS Registry Number9055-00-9
SMILES
ClC1=CC=CC=C1C(=O)N1CCN(CC1)S(=O)(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C17H17ClN2O3S/c18-16-9-5-4-8-15(16)17(21)19-10-12-20(13-11-19)24(22,23)14-6-2-1-3-7-14/h1-9H,10-13H2
InChI KeyWNQJZQMIEZWFIN-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
  • Benzenesulfonamide
  • Halobenzoic acid or derivatives
  • 2-halobenzoic acid or derivatives
  • Benzamide
  • Benzenesulfonyl group
  • Benzoic acid or derivatives
  • Benzoyl
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • 1,4-diazinane
  • Piperazine
  • Organosulfonic acid amide
  • Vinylogous halide
  • Tertiary carboxylic acid amide
  • Sulfonyl
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Carboxamide group
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Azacycle
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organosulfur compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.053 g/LALOGPS
logP2.21ALOGPS
logP2.56ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-0.95ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.69 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity93.81 m³·mol⁻¹ChemAxon
Polarizability35.9 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+181.26230932474
DeepCCS[M-H]-178.85230932474
DeepCCS[M-2H]-213.35630932474
DeepCCS[M+Na]+189.64630932474
AllCCS[M+H]+181.132859911
AllCCS[M+H-H2O]+178.332859911
AllCCS[M+NH4]+183.832859911
AllCCS[M+Na]+184.532859911
AllCCS[M-H]-178.432859911
AllCCS[M+Na-2H]-178.132859911
AllCCS[M+HCOO]-178.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Glucose isomerase from streptomyces rubiginosusClC1=CC=CC=C1C(=O)N1CCN(CC1)S(=O)(=O)C1=CC=CC=C14514.3Standard polar33892256
Glucose isomerase from streptomyces rubiginosusClC1=CC=CC=C1C(=O)N1CCN(CC1)S(=O)(=O)C1=CC=CC=C12951.8Standard non polar33892256
Glucose isomerase from streptomyces rubiginosusClC1=CC=CC=C1C(=O)N1CCN(CC1)S(=O)(=O)C1=CC=CC=C13133.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Glucose isomerase from streptomyces rubiginosus GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9630000000-3f55ab97f790590ef5022017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucose isomerase from streptomyces rubiginosus GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glucose isomerase from streptomyces rubiginosus GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucose isomerase from streptomyces rubiginosus 10V, Positive-QTOFsplash10-014i-0119000000-cc9cdeffee97177de7eb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucose isomerase from streptomyces rubiginosus 20V, Positive-QTOFsplash10-014l-5957000000-44f93802b0ba314a5eff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucose isomerase from streptomyces rubiginosus 40V, Positive-QTOFsplash10-016u-9300000000-5fbe1d28cd55aac9aadd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucose isomerase from streptomyces rubiginosus 10V, Negative-QTOFsplash10-03di-0109000000-a7fcdf3343b860b3b0142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucose isomerase from streptomyces rubiginosus 20V, Negative-QTOFsplash10-03dl-0549000000-38be4431c4311f525cc62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucose isomerase from streptomyces rubiginosus 40V, Negative-QTOFsplash10-01ox-3920000000-88eae6a07d23f5b58d9a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucose isomerase from streptomyces rubiginosus 10V, Negative-QTOFsplash10-03di-0009000000-900dd69ac445b873e9a62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucose isomerase from streptomyces rubiginosus 20V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucose isomerase from streptomyces rubiginosus 40V, Negative-QTOFsplash10-001i-9300000000-73e33c33cc3c3db74d592021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucose isomerase from streptomyces rubiginosus 10V, Positive-QTOFsplash10-014i-0009000000-4a20ea8586b10bd6ff672021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucose isomerase from streptomyces rubiginosus 20V, Positive-QTOFsplash10-014i-0309000000-2640d4e51306d1a902142021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glucose isomerase from streptomyces rubiginosus 40V, Positive-QTOFsplash10-000i-9802000000-fb7458b42b42284c33a12021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009499
KNApSAcK IDNot Available
Chemspider ID977090
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1151718
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .