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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:42:35 UTC
Update Date2022-03-07 02:56:52 UTC
HMDB IDHMDB0041064
Secondary Accession Numbers
  • HMDB41064
Metabolite Identification
Common Name2-Methoxycanthin-6-one
DescriptionS-Propyl thiosulfate belongs to the class of organic compounds known as s-alkyl thiosulfates. These are organosulfur compounds that contain a alkyl chain that is attached to the sulfur atom of thiosulfuric acid (or its conjugated base). S-Propyl thiosulfate is an extremely strong acidic compound (based on its pKa). Outside of the human body, S-Propyl thiosulfate has been detected, but not quantified in, garden onions and onion-family vegetables. This could make S-propyl thiosulfate a potential biomarker for the consumption of these foods.
Structure
Data?1563863620
Synonyms
ValueSource
S-Propyl thiosulfuric acidGenerator
S-Propyl thiosulphateGenerator
S-Propyl thiosulphuric acidGenerator
2-Methoxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-one, 9ciHMDB
2-Methoxy-canthin-6-oneMeSH, HMDB
2-Methoxycanthin-6-oneMeSH
Chemical FormulaC15H10N2O2
Average Molecular Weight250.2521
Monoisotopic Molecular Weight250.074227574
IUPAC Name7-methoxy-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
Traditional Name7-methoxy-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
CAS Registry Number116353-93-6
SMILES
COC1=NC2=C3N(C4=CC=CC=C4C3=C1)C(=O)C=C2
InChI Identifier
InChI=1S/C15H10N2O2/c1-19-13-8-10-9-4-2-3-5-12(9)17-14(18)7-6-11(16-13)15(10)17/h2-8H,1H3
InChI KeyCDWAXMGQLZGHDU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as s-alkyl thiosulfates. These are organosulfur compounds that contain a alkyl chain that is attached to the sulfur atom of thiosulfuric acid (or its conjugated base).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic thiosulfuric acids and derivatives
Sub ClassS-alkyl thiosulfates
Direct ParentS-alkyl thiosulfates
Alternative Parents
Substituents
  • S-alkyl thiosulfate
  • Sulfenyl compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point262 - 264 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.084 g/LALOGPS
logP2.93ALOGPS
logP2.25ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)1.46ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.12 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity71.27 m³·mol⁻¹ChemAxon
Polarizability25.98 ųChemAxon
Number of Rings4ChemAxon
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]+158.94131661259
DarkChem[M-H]-159.35731661259
DeepCCS[M+H]+168.52730932474
DeepCCS[M-H]-166.16930932474
DeepCCS[M-2H]-199.05530932474
DeepCCS[M+Na]+174.6230932474
AllCCS[M+H]+154.532859911
AllCCS[M+H-H2O]+150.432859911
AllCCS[M+NH4]+158.332859911
AllCCS[M+Na]+159.432859911
AllCCS[M-H]-160.132859911
AllCCS[M+Na-2H]-159.132859911
AllCCS[M+HCOO]-158.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methoxycanthin-6-oneCOC1=NC2=C3N(C4=CC=CC=C4C3=C1)C(=O)C=C23306.1Standard polar33892256
2-Methoxycanthin-6-oneCOC1=NC2=C3N(C4=CC=CC=C4C3=C1)C(=O)C=C22484.1Standard non polar33892256
2-Methoxycanthin-6-oneCOC1=NC2=C3N(C4=CC=CC=C4C3=C1)C(=O)C=C22482.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxycanthin-6-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-1290000000-fd9a37e6ed952ffd1a022017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxycanthin-6-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxycanthin-6-one 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 - 2-Methoxycanthin-6-one 10V, Positive-QTOFsplash10-0udi-0090000000-1ea0d90d2baf66524f9a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxycanthin-6-one 20V, Positive-QTOFsplash10-0udi-0090000000-dda97fbb04fee10f68db2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxycanthin-6-one 40V, Positive-QTOFsplash10-00kf-0920000000-7beb25689d6f03048ebc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxycanthin-6-one 10V, Negative-QTOFsplash10-0002-0090000000-297c1a3a929bebf819c12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxycanthin-6-one 20V, Negative-QTOFsplash10-0002-0090000000-4dd2d3c074263ffe85652017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxycanthin-6-one 40V, Negative-QTOFsplash10-00r6-0690000000-d4380b0a64ba4e3cbde32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxycanthin-6-one 10V, Negative-QTOFsplash10-0002-0090000000-6971a302c8bdd54e58342021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxycanthin-6-one 20V, Negative-QTOFsplash10-0002-0090000000-6971a302c8bdd54e58342021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxycanthin-6-one 40V, Negative-QTOFsplash10-014i-0090000000-c195d321fa1655d95fe62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxycanthin-6-one 10V, Positive-QTOFsplash10-0udi-0090000000-01844139d9a1e29fbe912021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxycanthin-6-one 20V, Positive-QTOFsplash10-0udi-0090000000-01844139d9a1e29fbe912021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxycanthin-6-one 40V, Positive-QTOFsplash10-00dj-0790000000-f424cae1c8a12a9a6ea72021-09-24Wishart 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 IDFDB020941
KNApSAcK IDNot Available
Chemspider ID2341095
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3083960
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .