Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-04 19:02:01 UTC
Update Date2021-09-14 15:45:57 UTC
HMDB IDHMDB0060825
Secondary Accession Numbers
  • HMDB60825
Metabolite Identification
Common NameHydromorphone-3-sulphate
DescriptionHydromorphone-3-sulphate is a metabolite of hydromorphone. Hydromorphone, a more common synonym for dihydromorphinone, commonly a hydrochloride (brand names Palladone, Dilaudid, and numerous others) is a very potent centrally acting analgesic drug of the opioid class. It is a derivative of morphine, to be specific, a hydrogenated ketone thereof and, therefore, a semi-synthetic drug. It is, in medical terms, an opioid analgesic and, in legal terms, a narcotic. (Wikipedia)
Structure
Data?1563866110
Synonyms
ValueSource
Hydromorphone-3-sulfateGenerator
Hydromorphone-3-sulfuric acidGenerator
Hydromorphone-3-sulphuric acidGenerator
Chemical FormulaC17H19NO6S
Average Molecular Weight365.401
Monoisotopic Molecular Weight365.093308035
IUPAC Name{4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-10-yl}oxidanesulfonic acid
Traditional Name{4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-10-yl}oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
CN1CCC23C4OC5=C(OS(O)(=O)=O)C=CC(CC1C2CCC4=O)=C35
InChI Identifier
InChI=1S/C17H19NO6S/c1-18-7-6-17-10-3-4-12(19)16(17)23-15-13(24-25(20,21)22)5-2-9(14(15)17)8-11(10)18/h2,5,10-11,16H,3-4,6-8H2,1H3,(H,20,21,22)
InChI KeyXXRHORKOBJFKDL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassMorphinans
Sub ClassNot Available
Direct ParentMorphinans
Alternative Parents
Substituents
  • Morphinan
  • Phenanthrene
  • Isoquinolone
  • Arylsulfate
  • Tetralin
  • Coumaran
  • Alkyl aryl ether
  • Aralkylamine
  • Piperidine
  • Sulfuric acid monoester
  • Sulfate-ester
  • Benzenoid
  • Sulfuric acid ester
  • Organic sulfuric acid or derivatives
  • Ketone
  • Tertiary amine
  • Tertiary aliphatic amine
  • Azacycle
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.62 g/LALOGPS
logP-0.29ALOGPS
logP-0.14ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)8.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area93.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity88.25 m³·mol⁻¹ChemAxon
Polarizability35.1 ųChemAxon
Number of Rings5ChemAxon
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]+183.24831661259
DarkChem[M-H]-176.25531661259
DeepCCS[M-2H]-214.51530932474
DeepCCS[M+Na]+189.74230932474
AllCCS[M+H]+183.232859911
AllCCS[M+H-H2O]+180.432859911
AllCCS[M+NH4]+185.832859911
AllCCS[M+Na]+186.532859911
AllCCS[M-H]-182.832859911
AllCCS[M+Na-2H]-182.532859911
AllCCS[M+HCOO]-182.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hydromorphone-3-sulphateCN1CCC23C4OC5=C(OS(O)(=O)=O)C=CC(CC1C2CCC4=O)=C354602.6Standard polar33892256
Hydromorphone-3-sulphateCN1CCC23C4OC5=C(OS(O)(=O)=O)C=CC(CC1C2CCC4=O)=C352843.1Standard non polar33892256
Hydromorphone-3-sulphateCN1CCC23C4OC5=C(OS(O)(=O)=O)C=CC(CC1C2CCC4=O)=C353031.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Hydromorphone-3-sulphate,1TMS,isomer #1CN1CCC23C4=C5C=CC(OS(=O)(=O)O[Si](C)(C)C)=C4OC2C(=O)CCC3C1C53030.2Semi standard non polar33892256
Hydromorphone-3-sulphate,1TMS,isomer #1CN1CCC23C4=C5C=CC(OS(=O)(=O)O[Si](C)(C)C)=C4OC2C(=O)CCC3C1C53016.9Standard non polar33892256
Hydromorphone-3-sulphate,1TMS,isomer #1CN1CCC23C4=C5C=CC(OS(=O)(=O)O[Si](C)(C)C)=C4OC2C(=O)CCC3C1C53823.7Standard polar33892256
Hydromorphone-3-sulphate,1TMS,isomer #2CN1CCC23C4=C(O[Si](C)(C)C)CCC2C1CC1=CC=C(OS(=O)(=O)O)C(=C13)O43025.5Semi standard non polar33892256
Hydromorphone-3-sulphate,1TMS,isomer #2CN1CCC23C4=C(O[Si](C)(C)C)CCC2C1CC1=CC=C(OS(=O)(=O)O)C(=C13)O42915.8Standard non polar33892256
Hydromorphone-3-sulphate,1TMS,isomer #2CN1CCC23C4=C(O[Si](C)(C)C)CCC2C1CC1=CC=C(OS(=O)(=O)O)C(=C13)O43955.0Standard polar33892256
Hydromorphone-3-sulphate,1TMS,isomer #3CN1CCC23C4=C5C=CC(OS(=O)(=O)O)=C4OC2C(O[Si](C)(C)C)=CCC3C1C53004.4Semi standard non polar33892256
Hydromorphone-3-sulphate,1TMS,isomer #3CN1CCC23C4=C5C=CC(OS(=O)(=O)O)=C4OC2C(O[Si](C)(C)C)=CCC3C1C52879.1Standard non polar33892256
Hydromorphone-3-sulphate,1TMS,isomer #3CN1CCC23C4=C5C=CC(OS(=O)(=O)O)=C4OC2C(O[Si](C)(C)C)=CCC3C1C53951.7Standard polar33892256
Hydromorphone-3-sulphate,2TMS,isomer #1CN1CCC23C4=C(O[Si](C)(C)C)CCC2C1CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(=C13)O43015.9Semi standard non polar33892256
Hydromorphone-3-sulphate,2TMS,isomer #1CN1CCC23C4=C(O[Si](C)(C)C)CCC2C1CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(=C13)O43141.2Standard non polar33892256
Hydromorphone-3-sulphate,2TMS,isomer #1CN1CCC23C4=C(O[Si](C)(C)C)CCC2C1CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(=C13)O43903.8Standard polar33892256
Hydromorphone-3-sulphate,2TMS,isomer #2CN1CCC23C4=C5C=CC(OS(=O)(=O)O[Si](C)(C)C)=C4OC2C(O[Si](C)(C)C)=CCC3C1C52988.1Semi standard non polar33892256
Hydromorphone-3-sulphate,2TMS,isomer #2CN1CCC23C4=C5C=CC(OS(=O)(=O)O[Si](C)(C)C)=C4OC2C(O[Si](C)(C)C)=CCC3C1C53106.9Standard non polar33892256
Hydromorphone-3-sulphate,2TMS,isomer #2CN1CCC23C4=C5C=CC(OS(=O)(=O)O[Si](C)(C)C)=C4OC2C(O[Si](C)(C)C)=CCC3C1C53894.9Standard polar33892256
Hydromorphone-3-sulphate,1TBDMS,isomer #1CN1CCC23C4=C5C=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C4OC2C(=O)CCC3C1C53255.9Semi standard non polar33892256
Hydromorphone-3-sulphate,1TBDMS,isomer #1CN1CCC23C4=C5C=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C4OC2C(=O)CCC3C1C53307.0Standard non polar33892256
Hydromorphone-3-sulphate,1TBDMS,isomer #1CN1CCC23C4=C5C=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C4OC2C(=O)CCC3C1C53926.4Standard polar33892256
Hydromorphone-3-sulphate,1TBDMS,isomer #2CN1CCC23C4=C(O[Si](C)(C)C(C)(C)C)CCC2C1CC1=CC=C(OS(=O)(=O)O)C(=C13)O43265.2Semi standard non polar33892256
Hydromorphone-3-sulphate,1TBDMS,isomer #2CN1CCC23C4=C(O[Si](C)(C)C(C)(C)C)CCC2C1CC1=CC=C(OS(=O)(=O)O)C(=C13)O43182.7Standard non polar33892256
Hydromorphone-3-sulphate,1TBDMS,isomer #2CN1CCC23C4=C(O[Si](C)(C)C(C)(C)C)CCC2C1CC1=CC=C(OS(=O)(=O)O)C(=C13)O44089.2Standard polar33892256
Hydromorphone-3-sulphate,1TBDMS,isomer #3CN1CCC23C4=C5C=CC(OS(=O)(=O)O)=C4OC2C(O[Si](C)(C)C(C)(C)C)=CCC3C1C53252.3Semi standard non polar33892256
Hydromorphone-3-sulphate,1TBDMS,isomer #3CN1CCC23C4=C5C=CC(OS(=O)(=O)O)=C4OC2C(O[Si](C)(C)C(C)(C)C)=CCC3C1C53113.8Standard non polar33892256
Hydromorphone-3-sulphate,1TBDMS,isomer #3CN1CCC23C4=C5C=CC(OS(=O)(=O)O)=C4OC2C(O[Si](C)(C)C(C)(C)C)=CCC3C1C54077.3Standard polar33892256
Hydromorphone-3-sulphate,2TBDMS,isomer #1CN1CCC23C4=C(O[Si](C)(C)C(C)(C)C)CCC2C1CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=C13)O43453.1Semi standard non polar33892256
Hydromorphone-3-sulphate,2TBDMS,isomer #1CN1CCC23C4=C(O[Si](C)(C)C(C)(C)C)CCC2C1CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=C13)O43663.8Standard non polar33892256
Hydromorphone-3-sulphate,2TBDMS,isomer #1CN1CCC23C4=C(O[Si](C)(C)C(C)(C)C)CCC2C1CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=C13)O44051.4Standard polar33892256
Hydromorphone-3-sulphate,2TBDMS,isomer #2CN1CCC23C4=C5C=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C4OC2C(O[Si](C)(C)C(C)(C)C)=CCC3C1C53432.3Semi standard non polar33892256
Hydromorphone-3-sulphate,2TBDMS,isomer #2CN1CCC23C4=C5C=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C4OC2C(O[Si](C)(C)C(C)(C)C)=CCC3C1C53629.1Standard non polar33892256
Hydromorphone-3-sulphate,2TBDMS,isomer #2CN1CCC23C4=C5C=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C4OC2C(O[Si](C)(C)C(C)(C)C)=CCC3C1C54038.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hydromorphone-3-sulphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-5049000000-c1c6079ae4316337472d2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydromorphone-3-sulphate 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 - Hydromorphone-3-sulphate 10V, Positive-QTOFsplash10-014i-0009000000-20b770579d3e166c7b4a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydromorphone-3-sulphate 20V, Positive-QTOFsplash10-00lj-1079000000-ced027c83991f63047d52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydromorphone-3-sulphate 40V, Positive-QTOFsplash10-0pbl-9061000000-3fb52d887a2662f1f39b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydromorphone-3-sulphate 10V, Negative-QTOFsplash10-03di-0009000000-f94f47bf95c9a757ee992017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydromorphone-3-sulphate 20V, Negative-QTOFsplash10-001i-0093000000-cd5dfe6d01fdd1d2332a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydromorphone-3-sulphate 40V, Negative-QTOFsplash10-00lr-4090000000-0385936e1d6af634bc3f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydromorphone-3-sulphate 10V, Positive-QTOFsplash10-014i-0009000000-96477d72a2a49ecdb4e72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydromorphone-3-sulphate 20V, Positive-QTOFsplash10-014i-0029000000-f38c64f2778d20d76ac72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydromorphone-3-sulphate 40V, Positive-QTOFsplash10-0a4i-0059000000-872c2b212047e8b962572021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydromorphone-3-sulphate 10V, Negative-QTOFsplash10-03di-0009000000-4dea0582cac2351073602021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydromorphone-3-sulphate 20V, Negative-QTOFsplash10-03di-1009000000-33ae22010af42e07c3ea2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydromorphone-3-sulphate 40V, Negative-QTOFsplash10-01ot-7059000000-fda89fe9c808cb4289422021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 Compound75212984
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