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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-06-15 17:59:25 UTC
Update Date2021-09-14 15:02:27 UTC
HMDB IDHMDB0060610
Secondary Accession Numbers
  • HMDB60610
Metabolite Identification
Common NameHydroxyhexamide
DescriptionHydroxyhexamide 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. Hydroxyhexamide is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563866081
Synonyms
ValueSource
Hydroxyhexamide, (+-)-isomerHMDB
Hydroxyhexamide, (S)-isomerHMDB
Chemical FormulaC15H22N2O4S
Average Molecular Weight326.411
Monoisotopic Molecular Weight326.130027892
IUPAC Name1-cyclohexyl-3-[4-(1-hydroxyethyl)benzenesulfonyl]urea
Traditional Name1-cyclohexyl-3-[4-(1-hydroxyethyl)benzenesulfonyl]urea
CAS Registry NumberNot Available
SMILES
CC(O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
InChI Identifier
InChI=1S/C15H22N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-11,13,18H,2-6H2,1H3,(H2,16,17,19)
InChI KeyVQDAEOYLIBGCHE-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
  • Benzenesulfonyl group
  • Sulfonylurea
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Aminosulfonyl compound
  • Sulfonyl
  • Carbonic acid derivative
  • Secondary alcohol
  • Alcohol
  • Aromatic alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.16 g/LALOGPS
logP2.05ALOGPS
logP1.91ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)4.32ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area95.5 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity83.6 m³·mol⁻¹ChemAxon
Polarizability33.94 ųChemAxon
Number of Rings2ChemAxon
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]+173.9431661259
DarkChem[M-H]-171.5631661259
DeepCCS[M+H]+173.47530932474
DeepCCS[M-H]-171.09730932474
DeepCCS[M-2H]-204.47730932474
DeepCCS[M+Na]+179.70430932474
AllCCS[M+H]+177.432859911
AllCCS[M+H-H2O]+174.432859911
AllCCS[M+NH4]+180.232859911
AllCCS[M+Na]+181.132859911
AllCCS[M-H]-174.332859911
AllCCS[M+Na-2H]-174.532859911
AllCCS[M+HCOO]-174.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HydroxyhexamideCC(O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC13896.2Standard polar33892256
HydroxyhexamideCC(O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC12024.5Standard non polar33892256
HydroxyhexamideCC(O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC12807.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Hydroxyhexamide,1TMS,isomer #1CC(O[Si](C)(C)C)C1=CC=C(S(=O)(=O)NC(=O)NC2CCCCC2)C=C12820.0Semi standard non polar33892256
Hydroxyhexamide,1TMS,isomer #2CC(O)C1=CC=C(S(=O)(=O)N(C(=O)NC2CCCCC2)[Si](C)(C)C)C=C12803.9Semi standard non polar33892256
Hydroxyhexamide,1TMS,isomer #3CC(O)C1=CC=C(S(=O)(=O)NC(=O)N(C2CCCCC2)[Si](C)(C)C)C=C12777.5Semi standard non polar33892256
Hydroxyhexamide,2TMS,isomer #1CC(O[Si](C)(C)C)C1=CC=C(S(=O)(=O)N(C(=O)NC2CCCCC2)[Si](C)(C)C)C=C12731.3Semi standard non polar33892256
Hydroxyhexamide,2TMS,isomer #1CC(O[Si](C)(C)C)C1=CC=C(S(=O)(=O)N(C(=O)NC2CCCCC2)[Si](C)(C)C)C=C12589.5Standard non polar33892256
Hydroxyhexamide,2TMS,isomer #1CC(O[Si](C)(C)C)C1=CC=C(S(=O)(=O)N(C(=O)NC2CCCCC2)[Si](C)(C)C)C=C13704.2Standard polar33892256
Hydroxyhexamide,2TMS,isomer #2CC(O[Si](C)(C)C)C1=CC=C(S(=O)(=O)NC(=O)N(C2CCCCC2)[Si](C)(C)C)C=C12705.2Semi standard non polar33892256
Hydroxyhexamide,2TMS,isomer #2CC(O[Si](C)(C)C)C1=CC=C(S(=O)(=O)NC(=O)N(C2CCCCC2)[Si](C)(C)C)C=C12624.5Standard non polar33892256
Hydroxyhexamide,2TMS,isomer #2CC(O[Si](C)(C)C)C1=CC=C(S(=O)(=O)NC(=O)N(C2CCCCC2)[Si](C)(C)C)C=C13558.8Standard polar33892256
Hydroxyhexamide,2TMS,isomer #3CC(O)C1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCCC2)[Si](C)(C)C)[Si](C)(C)C)C=C12707.2Semi standard non polar33892256
Hydroxyhexamide,2TMS,isomer #3CC(O)C1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCCC2)[Si](C)(C)C)[Si](C)(C)C)C=C12794.9Standard non polar33892256
Hydroxyhexamide,2TMS,isomer #3CC(O)C1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCCC2)[Si](C)(C)C)[Si](C)(C)C)C=C13669.5Standard polar33892256
Hydroxyhexamide,3TMS,isomer #1CC(O[Si](C)(C)C)C1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCCC2)[Si](C)(C)C)[Si](C)(C)C)C=C12666.1Semi standard non polar33892256
Hydroxyhexamide,3TMS,isomer #1CC(O[Si](C)(C)C)C1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCCC2)[Si](C)(C)C)[Si](C)(C)C)C=C12827.6Standard non polar33892256
Hydroxyhexamide,3TMS,isomer #1CC(O[Si](C)(C)C)C1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCCC2)[Si](C)(C)C)[Si](C)(C)C)C=C13400.4Standard polar33892256
Hydroxyhexamide,1TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(S(=O)(=O)NC(=O)NC2CCCCC2)C=C13096.3Semi standard non polar33892256
Hydroxyhexamide,1TBDMS,isomer #2CC(O)C1=CC=C(S(=O)(=O)N(C(=O)NC2CCCCC2)[Si](C)(C)C(C)(C)C)C=C13082.2Semi standard non polar33892256
Hydroxyhexamide,1TBDMS,isomer #3CC(O)C1=CC=C(S(=O)(=O)NC(=O)N(C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C13038.2Semi standard non polar33892256
Hydroxyhexamide,2TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(S(=O)(=O)N(C(=O)NC2CCCCC2)[Si](C)(C)C(C)(C)C)C=C13278.4Semi standard non polar33892256
Hydroxyhexamide,2TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(S(=O)(=O)N(C(=O)NC2CCCCC2)[Si](C)(C)C(C)(C)C)C=C13037.6Standard non polar33892256
Hydroxyhexamide,2TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(S(=O)(=O)N(C(=O)NC2CCCCC2)[Si](C)(C)C(C)(C)C)C=C13783.6Standard polar33892256
Hydroxyhexamide,2TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(S(=O)(=O)NC(=O)N(C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C13207.9Semi standard non polar33892256
Hydroxyhexamide,2TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(S(=O)(=O)NC(=O)N(C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C13099.0Standard non polar33892256
Hydroxyhexamide,2TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(S(=O)(=O)NC(=O)N(C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C13646.0Standard polar33892256
Hydroxyhexamide,2TBDMS,isomer #3CC(O)C1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCCC2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13269.2Semi standard non polar33892256
Hydroxyhexamide,2TBDMS,isomer #3CC(O)C1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCCC2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13270.2Standard non polar33892256
Hydroxyhexamide,2TBDMS,isomer #3CC(O)C1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCCC2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13723.0Standard polar33892256
Hydroxyhexamide,3TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCCC2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13458.9Semi standard non polar33892256
Hydroxyhexamide,3TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCCC2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13541.6Standard non polar33892256
Hydroxyhexamide,3TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCCC2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13542.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxyhexamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-5955000000-059bbbbcaa9617141c7b2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxyhexamide GC-MS (1 TMS) - 70eV, Positivesplash10-053r-9515000000-79e5de5bcb1e5f1bedde2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxyhexamide 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 - Hydroxyhexamide 10V, Positive-QTOFsplash10-0zir-0639000000-9ac2c0672018dff824852017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyhexamide 20V, Positive-QTOFsplash10-0f89-1920000000-2329bf13417899cbcd8b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyhexamide 40V, Positive-QTOFsplash10-0ul0-9800000000-d7e9019438b0b985656b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyhexamide 10V, Negative-QTOFsplash10-004i-1139000000-bf0291285f4601e7aec12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyhexamide 20V, Negative-QTOFsplash10-0fai-3891000000-52bfa9d561214618abd92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyhexamide 40V, Negative-QTOFsplash10-0f92-9320000000-07d5715dee1bc1d28b4e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyhexamide 10V, Positive-QTOFsplash10-004i-0269000000-993e4e7e2bf1eb3d5a412021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyhexamide 20V, Positive-QTOFsplash10-00c9-2931000000-34d017fbe5b847bdf3232021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyhexamide 40V, Positive-QTOFsplash10-0a59-6910000000-74e08e807bd4ff1226942021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyhexamide 10V, Negative-QTOFsplash10-0059-0639000000-9d162913159944361e0b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyhexamide 20V, Negative-QTOFsplash10-001i-1924000000-8f3ea0cd1b68ac1f38bc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyhexamide 40V, Negative-QTOFsplash10-0006-9320000000-a55dd4a314483f37fa382021-10-12Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18497
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)Not Available
General ReferencesNot Available