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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:18 UTC
Update Date2022-03-07 02:53:22 UTC
HMDB IDHMDB0032529
Secondary Accession Numbers
  • HMDB32529
Metabolite Identification
Common NameThaumatin b, recombinant
DescriptionThaumatin b, recombinant 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 Thaumatin b, recombinant.
Structure
Data?1563862271
Synonyms
ValueSource
N-{4-[(4-cycloheptylpiperazin-1-yl)sulfonyl]phenyl}ethanimidateHMDB
N-{4-[(4-cycloheptylpiperazin-1-yl)sulphonyl]phenyl}ethanimidateHMDB
N-{4-[(4-cycloheptylpiperazin-1-yl)sulphonyl]phenyl}ethanimidic acidHMDB
Chemical FormulaC19H29N3O3S
Average Molecular Weight379.517
Monoisotopic Molecular Weight379.192962499
IUPAC NameN-{4-[(4-cycloheptylpiperazin-1-yl)sulfonyl]phenyl}acetamide
Traditional NameN-[4-(4-cycloheptylpiperazin-1-ylsulfonyl)phenyl]acetamide
CAS Registry Number53850-34-3
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N1CCN(CC1)C1CCCCCC1
InChI Identifier
InChI=1S/C19H29N3O3S/c1-16(23)20-17-8-10-19(11-9-17)26(24,25)22-14-12-21(13-15-22)18-6-4-2-3-5-7-18/h8-11,18H,2-7,12-15H2,1H3,(H,20,23)
InChI KeyIVPOQXWRUMMORK-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
  • N-acetylarylamine
  • Benzenesulfonyl group
  • Anilide
  • N-arylamide
  • N-alkylpiperazine
  • 1,4-diazinane
  • Piperazine
  • Organosulfonic acid amide
  • Acetamide
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Tertiary aliphatic amine
  • Tertiary amine
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organosulfur compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • 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 Solubility0.087 g/LALOGPS
logP2.95ALOGPS
logP2.36ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)13.48ChemAxon
pKa (Strongest Basic)7.45ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area69.72 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity104.54 m³·mol⁻¹ChemAxon
Polarizability42.71 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
DarkChem[M+H]+188.82531661259
DarkChem[M-H]-183.69431661259
DeepCCS[M+H]+184.50830932474
DeepCCS[M-H]-182.1530932474
DeepCCS[M-2H]-216.24430932474
DeepCCS[M+Na]+191.39130932474
AllCCS[M+H]+189.632859911
AllCCS[M+H-H2O]+187.232859911
AllCCS[M+NH4]+191.832859911
AllCCS[M+Na]+192.432859911
AllCCS[M-H]-183.832859911
AllCCS[M+Na-2H]-184.332859911
AllCCS[M+HCOO]-184.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Thaumatin b, recombinantCC(=O)NC1=CC=C(C=C1)S(=O)(=O)N1CCN(CC1)C1CCCCCC15018.3Standard polar33892256
Thaumatin b, recombinantCC(=O)NC1=CC=C(C=C1)S(=O)(=O)N1CCN(CC1)C1CCCCCC13340.4Standard non polar33892256
Thaumatin b, recombinantCC(=O)NC1=CC=C(C=C1)S(=O)(=O)N1CCN(CC1)C1CCCCCC13557.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Thaumatin b, recombinant,1TMS,isomer #1CC(=O)N(C1=CC=C(S(=O)(=O)N2CCN(C3CCCCCC3)CC2)C=C1)[Si](C)(C)C3290.1Semi standard non polar33892256
Thaumatin b, recombinant,1TMS,isomer #1CC(=O)N(C1=CC=C(S(=O)(=O)N2CCN(C3CCCCCC3)CC2)C=C1)[Si](C)(C)C3249.0Standard non polar33892256
Thaumatin b, recombinant,1TBDMS,isomer #1CC(=O)N(C1=CC=C(S(=O)(=O)N2CCN(C3CCCCCC3)CC2)C=C1)[Si](C)(C)C(C)(C)C3510.1Semi standard non polar33892256
Thaumatin b, recombinant,1TBDMS,isomer #1CC(=O)N(C1=CC=C(S(=O)(=O)N2CCN(C3CCCCCC3)CC2)C=C1)[Si](C)(C)C(C)(C)C3537.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Thaumatin b, recombinant GC-MS (Non-derivatized) - 70eV, Positivesplash10-0019-5914000000-72a144b6f1cfd92ef3132017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thaumatin b, recombinant 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 - Thaumatin b, recombinant 10V, Positive-QTOFsplash10-001r-0109000000-b57925f30eab305b66aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thaumatin b, recombinant 20V, Positive-QTOFsplash10-000b-4509000000-7ad618c4bcf76b92b0122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thaumatin b, recombinant 40V, Positive-QTOFsplash10-000t-9710000000-c220fb3826d399c19c3f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thaumatin b, recombinant 10V, Negative-QTOFsplash10-004i-0009000000-c0686030042b049bc8042016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thaumatin b, recombinant 20V, Negative-QTOFsplash10-002r-2319000000-fbc264f4cb2c72dcb8742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thaumatin b, recombinant 40V, Negative-QTOFsplash10-0nml-8911000000-1a90b01e382f63ec0e902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thaumatin b, recombinant 10V, Positive-QTOFsplash10-001i-0009000000-9b4de97f34fc8892c7132021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thaumatin b, recombinant 20V, Positive-QTOFsplash10-001i-4009000000-b4e66cc61f9405af49ea2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thaumatin b, recombinant 40V, Positive-QTOFsplash10-014i-9411000000-fe769565fc4e7672e5eb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thaumatin b, recombinant 10V, Negative-QTOFsplash10-004i-0009000000-74511affdcde1d5432e72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thaumatin b, recombinant 20V, Negative-QTOFsplash10-002r-0109000000-69b641cce4cbcd14f7fa2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thaumatin b, recombinant 40V, Negative-QTOFsplash10-001i-2931000000-7bc005274824e5501a432021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB010383
KNApSAcK IDNot Available
Chemspider ID977178
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1151816
PDB IDNot Available
ChEBI ID175005
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037751
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .