Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-04 18:58:56 UTC
Update Date2019-07-23 07:15:04 UTC
HMDB IDHMDB0060780
Secondary Accession Numbers
  • HMDB60780
Metabolite Identification
Common Name5'-Hydroxymethyl meloxicam
Description5'-Hydroxymethyl meloxicam belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Based on a literature review very few articles have been published on 5'-Hydroxymethyl meloxicam.
Structure
Data?1563866104
Synonyms
ValueSource
6-Thioguanosine-5'- O- triphosphoric acidHMDB
Chemical FormulaC14H13N3O5S2
Average Molecular Weight367.4
Monoisotopic Molecular Weight367.029661921
IUPAC Name4-hydroxy-N-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methyl-1,1-dioxo-2H-1λ⁶,2-benzothiazine-3-carboximidic acid
Traditional Name4-hydroxy-N-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methyl-1,1-dioxo-1λ⁶,2-benzothiazine-3-carboximidic acid
CAS Registry Number130262-92-9
SMILES
CN1C(C(O)=NC2=NC=C(CO)S2)=C(O)C2=CC=CC=C2S1(=O)=O
InChI Identifier
InChI=1S/C14H13N3O5S2/c1-17-11(13(20)16-14-15-6-8(7-18)23-14)12(19)9-4-2-3-5-10(9)24(17,21)22/h2-6,18-19H,7H2,1H3,(H,15,16,20)
InChI KeyLOOSAJMIEADILV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazines
Sub ClassNot Available
Direct ParentBenzothiazines
Alternative Parents
Substituents
  • Benzothiazine
  • 2,5-disubstituted 1,3-thiazole
  • Ortho-thiazine
  • Organosulfonic acid amide
  • Benzenoid
  • Azole
  • Organic sulfonic acid or derivatives
  • Heteroaromatic compound
  • Organosulfonic acid or derivatives
  • Thiazole
  • Carboximidic acid
  • Carboximidic acid derivative
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Organopnictogen compound
  • Aromatic alcohol
  • 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 Solubility0.13 g/LALOGPS
logP0.96ALOGPS
logP1.05ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)4.69ChemAxon
pKa (Strongest Basic)0.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area123.32 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity90.92 m³·mol⁻¹ChemAxon
Polarizability35.44 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]+181.06931661259
DarkChem[M-H]-182.04331661259
DeepCCS[M+H]+177.81730932474
DeepCCS[M-H]-175.45930932474
DeepCCS[M-2H]-208.61530932474
DeepCCS[M+Na]+183.91130932474
AllCCS[M+H]+180.832859911
AllCCS[M+H-H2O]+177.932859911
AllCCS[M+NH4]+183.532859911
AllCCS[M+Na]+184.332859911
AllCCS[M-H]-177.132859911
AllCCS[M+Na-2H]-177.032859911
AllCCS[M+HCOO]-176.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5'-Hydroxymethyl meloxicamCN1C(C(O)=NC2=NC=C(CO)S2)=C(O)C2=CC=CC=C2S1(=O)=O5226.4Standard polar33892256
5'-Hydroxymethyl meloxicamCN1C(C(O)=NC2=NC=C(CO)S2)=C(O)C2=CC=CC=C2S1(=O)=O3028.8Standard non polar33892256
5'-Hydroxymethyl meloxicamCN1C(C(O)=NC2=NC=C(CO)S2)=C(O)C2=CC=CC=C2S1(=O)=O3315.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5'-Hydroxymethyl meloxicam,1TMS,isomer #1CN1C(C(=NC2=NC=C(CO)S2)O[Si](C)(C)C)=C(O)C2=CC=CC=C2S1(=O)=O3169.1Semi standard non polar33892256
5'-Hydroxymethyl meloxicam,1TMS,isomer #2CN1C(C(O)=NC2=NC=C(CO[Si](C)(C)C)S2)=C(O)C2=CC=CC=C2S1(=O)=O3202.3Semi standard non polar33892256
5'-Hydroxymethyl meloxicam,1TMS,isomer #3CN1C(C(O)=NC2=NC=C(CO)S2)=C(O[Si](C)(C)C)C2=CC=CC=C2S1(=O)=O3139.9Semi standard non polar33892256
5'-Hydroxymethyl meloxicam,2TMS,isomer #1CN1C(C(=NC2=NC=C(CO[Si](C)(C)C)S2)O[Si](C)(C)C)=C(O)C2=CC=CC=C2S1(=O)=O3083.6Semi standard non polar33892256
5'-Hydroxymethyl meloxicam,2TMS,isomer #2CN1C(C(=NC2=NC=C(CO)S2)O[Si](C)(C)C)=C(O[Si](C)(C)C)C2=CC=CC=C2S1(=O)=O3070.1Semi standard non polar33892256
5'-Hydroxymethyl meloxicam,2TMS,isomer #3CN1C(C(O)=NC2=NC=C(CO[Si](C)(C)C)S2)=C(O[Si](C)(C)C)C2=CC=CC=C2S1(=O)=O3101.3Semi standard non polar33892256
5'-Hydroxymethyl meloxicam,3TMS,isomer #1CN1C(C(=NC2=NC=C(CO[Si](C)(C)C)S2)O[Si](C)(C)C)=C(O[Si](C)(C)C)C2=CC=CC=C2S1(=O)=O3071.7Semi standard non polar33892256
5'-Hydroxymethyl meloxicam,1TBDMS,isomer #1CN1C(C(=NC2=NC=C(CO)S2)O[Si](C)(C)C(C)(C)C)=C(O)C2=CC=CC=C2S1(=O)=O3344.3Semi standard non polar33892256
5'-Hydroxymethyl meloxicam,1TBDMS,isomer #2CN1C(C(O)=NC2=NC=C(CO[Si](C)(C)C(C)(C)C)S2)=C(O)C2=CC=CC=C2S1(=O)=O3425.9Semi standard non polar33892256
5'-Hydroxymethyl meloxicam,1TBDMS,isomer #3CN1C(C(O)=NC2=NC=C(CO)S2)=C(O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2S1(=O)=O3389.2Semi standard non polar33892256
5'-Hydroxymethyl meloxicam,2TBDMS,isomer #1CN1C(C(=NC2=NC=C(CO[Si](C)(C)C(C)(C)C)S2)O[Si](C)(C)C(C)(C)C)=C(O)C2=CC=CC=C2S1(=O)=O3431.2Semi standard non polar33892256
5'-Hydroxymethyl meloxicam,2TBDMS,isomer #2CN1C(C(=NC2=NC=C(CO)S2)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2S1(=O)=O3411.3Semi standard non polar33892256
5'-Hydroxymethyl meloxicam,2TBDMS,isomer #3CN1C(C(O)=NC2=NC=C(CO[Si](C)(C)C(C)(C)C)S2)=C(O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2S1(=O)=O3496.6Semi standard non polar33892256
5'-Hydroxymethyl meloxicam,3TBDMS,isomer #1CN1C(C(=NC2=NC=C(CO[Si](C)(C)C(C)(C)C)S2)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2S1(=O)=O3588.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5'-Hydroxymethyl meloxicam GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gdi-2924000000-1f64709c73fb12ef4ac22017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5'-Hydroxymethyl meloxicam GC-MS (3 TMS) - 70eV, Positivesplash10-00kf-4496670000-ae8b75378286073b98962017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5'-Hydroxymethyl meloxicam GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5'-Hydroxymethyl meloxicam 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 - 5'-Hydroxymethyl meloxicam 10V, Positive-QTOFsplash10-0v00-0609000000-c0786eed07ad26d3549e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5'-Hydroxymethyl meloxicam 20V, Positive-QTOFsplash10-004i-1910000000-655173c0863f6bd6f41c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5'-Hydroxymethyl meloxicam 40V, Positive-QTOFsplash10-01t9-3900000000-cfde0b98ad34fd7b002b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5'-Hydroxymethyl meloxicam 10V, Negative-QTOFsplash10-014r-1239000000-70eb7d01544ed934dea62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5'-Hydroxymethyl meloxicam 20V, Negative-QTOFsplash10-00kr-2359000000-b6c14388f58149caba6a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5'-Hydroxymethyl meloxicam 40V, Negative-QTOFsplash10-08i0-9810000000-46051c4bb4f1cb44e3ea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5'-Hydroxymethyl meloxicam 10V, Positive-QTOFsplash10-014i-0019000000-b782035a0db13e8d9dff2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5'-Hydroxymethyl meloxicam 20V, Positive-QTOFsplash10-03xr-0925000000-6d5be46b88df993a673a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5'-Hydroxymethyl meloxicam 40V, Positive-QTOFsplash10-03di-1910000000-8cd2a49a0883d3f8c7d72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5'-Hydroxymethyl meloxicam 10V, Negative-QTOFsplash10-0gb9-0309000000-a1da1420ccfa1c78d8b92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5'-Hydroxymethyl meloxicam 20V, Negative-QTOFsplash10-03dl-5930000000-06629d4204c8186fcdd02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5'-Hydroxymethyl meloxicam 40V, Negative-QTOFsplash10-03xr-6963000000-e22cf9e39834088cd6012021-10-12Wishart 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 ID21896764
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131769948
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