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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-08-24 13:57:09 UTC
Update Date2021-09-14 15:19:02 UTC
HMDB IDHMDB0004822
Secondary Accession Numbers
  • HMDB04822
Metabolite Identification
Common NameMethyl bisnorbiotinyl ketone
DescriptionMethyl bisnorbiotinyl ketone belongs to the class of organic compounds known as thienoimidazolidines. These are heterocyclic compounds containing a thiophene ring fused to an imidazolidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Imidazolidine is 5-membered saturated ring of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Methyl bisnorbiotinyl ketone has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make methyl bisnorbiotinyl ketone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Methyl bisnorbiotinyl ketone.
Structure
Data?1582752314
Synonyms
ValueSource
[3AS-(3aa,4b,6aa)]-tetrahydro-4-(3-oxobutyl)-1H-thieno[3,4-D]imidazol-2(3H)-oneHMDB
Bisnorbiotin methyl ketoneMeSH, HMDB
Chemical FormulaC9H14N2O2S
Average Molecular Weight214.285
Monoisotopic Molecular Weight214.077598392
IUPAC Name(3aS,4S,6aR)-4-(3-oxobutyl)-hexahydro-1H-thieno[3,4-d]imidazolidin-2-one
Traditional Name(3aS,4S,6aR)-4-(3-oxobutyl)-hexahydrothieno[3,4-d]imidazolidin-2-one
CAS Registry Number35638-35-8
SMILES
[H][C@]12CS[C@@H](CCC(C)=O)[C@@]1([H])NC(=O)N2
InChI Identifier
InChI=1S/C9H14N2O2S/c1-5(12)2-3-7-8-6(4-14-7)10-9(13)11-8/h6-8H,2-4H2,1H3,(H2,10,11,13)/t6-,7-,8-/m0/s1
InChI KeyITHUGYGPPSVHRH-FXQIFTODSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thienoimidazolidines. These are heterocyclic compounds containing a thiophene ring fused to an imidazolidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Imidazolidine is 5-membered saturated ring of three carbon atoms, and two nitrogen centers at the 1- and 3-positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThienoimidazolidines
Sub ClassNot Available
Direct ParentThienoimidazolidines
Alternative Parents
Substituents
  • Thienoimidazolidine
  • Imidazolidinone
  • Imidazolidine
  • Thiolane
  • Thiophene
  • Ketone
  • Carbonic acid derivative
  • Urea
  • Thioether
  • Dialkylthioether
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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 Solubility1.32 g/LALOGPS
logP-0.08ALOGPS
logP-0.24ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)13.52ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.2 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.4 m³·mol⁻¹ChemAxon
Polarizability21.51 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]+147.72431661259
DarkChem[M-H]-145.95731661259
DeepCCS[M-2H]-181.59830932474
DeepCCS[M+Na]+156.44930932474
AllCCS[M+H]+147.232859911
AllCCS[M+H-H2O]+143.432859911
AllCCS[M+NH4]+150.832859911
AllCCS[M+Na]+151.832859911
AllCCS[M-H]-151.032859911
AllCCS[M+Na-2H]-151.532859911
AllCCS[M+HCOO]-152.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl bisnorbiotinyl ketone[H][C@]12CS[C@@H](CCC(C)=O)[C@@]1([H])NC(=O)N23460.4Standard polar33892256
Methyl bisnorbiotinyl ketone[H][C@]12CS[C@@H](CCC(C)=O)[C@@]1([H])NC(=O)N21972.5Standard non polar33892256
Methyl bisnorbiotinyl ketone[H][C@]12CS[C@@H](CCC(C)=O)[C@@]1([H])NC(=O)N22205.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methyl bisnorbiotinyl ketone,1TMS,isomer #1CC(=CC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)O[Si](C)(C)C2307.7Semi standard non polar33892256
Methyl bisnorbiotinyl ketone,1TMS,isomer #1CC(=CC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)O[Si](C)(C)C2049.5Standard non polar33892256
Methyl bisnorbiotinyl ketone,1TMS,isomer #1CC(=CC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)O[Si](C)(C)C4539.6Standard polar33892256
Methyl bisnorbiotinyl ketone,1TMS,isomer #2C=C(CC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)O[Si](C)(C)C2301.3Semi standard non polar33892256
Methyl bisnorbiotinyl ketone,1TMS,isomer #2C=C(CC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)O[Si](C)(C)C2019.7Standard non polar33892256
Methyl bisnorbiotinyl ketone,1TMS,isomer #2C=C(CC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)O[Si](C)(C)C4674.5Standard polar33892256
Methyl bisnorbiotinyl ketone,1TMS,isomer #3CC(=O)CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C)[C@H]122226.7Semi standard non polar33892256
Methyl bisnorbiotinyl ketone,1TMS,isomer #3CC(=O)CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C)[C@H]121952.0Standard non polar33892256
Methyl bisnorbiotinyl ketone,1TMS,isomer #3CC(=O)CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C)[C@H]123831.4Standard polar33892256
Methyl bisnorbiotinyl ketone,1TMS,isomer #4CC(=O)CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C2213.2Semi standard non polar33892256
Methyl bisnorbiotinyl ketone,1TMS,isomer #4CC(=O)CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C1971.6Standard non polar33892256
Methyl bisnorbiotinyl ketone,1TMS,isomer #4CC(=O)CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C3790.6Standard polar33892256
Methyl bisnorbiotinyl ketone,2TMS,isomer #1CC(=CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C)O[Si](C)(C)C2375.8Semi standard non polar33892256
Methyl bisnorbiotinyl ketone,2TMS,isomer #1CC(=CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C)O[Si](C)(C)C2110.3Standard non polar33892256
Methyl bisnorbiotinyl ketone,2TMS,isomer #1CC(=CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C)O[Si](C)(C)C3698.7Standard polar33892256
Methyl bisnorbiotinyl ketone,2TMS,isomer #2CC(=CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C)[C@H]12)O[Si](C)(C)C2383.0Semi standard non polar33892256
Methyl bisnorbiotinyl ketone,2TMS,isomer #2CC(=CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C)[C@H]12)O[Si](C)(C)C2107.4Standard non polar33892256
Methyl bisnorbiotinyl ketone,2TMS,isomer #2CC(=CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C)[C@H]12)O[Si](C)(C)C3758.8Standard polar33892256
Methyl bisnorbiotinyl ketone,2TMS,isomer #3C=C(CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C)O[Si](C)(C)C2342.0Semi standard non polar33892256
Methyl bisnorbiotinyl ketone,2TMS,isomer #3C=C(CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C)O[Si](C)(C)C2086.6Standard non polar33892256
Methyl bisnorbiotinyl ketone,2TMS,isomer #3C=C(CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C)O[Si](C)(C)C3793.6Standard polar33892256
Methyl bisnorbiotinyl ketone,2TMS,isomer #4C=C(CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C)[C@H]12)O[Si](C)(C)C2347.9Semi standard non polar33892256
Methyl bisnorbiotinyl ketone,2TMS,isomer #4C=C(CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C)[C@H]12)O[Si](C)(C)C2077.3Standard non polar33892256
Methyl bisnorbiotinyl ketone,2TMS,isomer #4C=C(CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C)[C@H]12)O[Si](C)(C)C3845.5Standard polar33892256
Methyl bisnorbiotinyl ketone,2TMS,isomer #5CC(=O)CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C2152.1Semi standard non polar33892256
Methyl bisnorbiotinyl ketone,2TMS,isomer #5CC(=O)CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C2053.5Standard non polar33892256
Methyl bisnorbiotinyl ketone,2TMS,isomer #5CC(=O)CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C2805.8Standard polar33892256
Methyl bisnorbiotinyl ketone,3TMS,isomer #1CC(=CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)O[Si](C)(C)C2251.7Semi standard non polar33892256
Methyl bisnorbiotinyl ketone,3TMS,isomer #1CC(=CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)O[Si](C)(C)C2186.1Standard non polar33892256
Methyl bisnorbiotinyl ketone,3TMS,isomer #1CC(=CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)O[Si](C)(C)C2657.0Standard polar33892256
Methyl bisnorbiotinyl ketone,3TMS,isomer #2C=C(CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)O[Si](C)(C)C2212.0Semi standard non polar33892256
Methyl bisnorbiotinyl ketone,3TMS,isomer #2C=C(CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)O[Si](C)(C)C2173.0Standard non polar33892256
Methyl bisnorbiotinyl ketone,3TMS,isomer #2C=C(CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)O[Si](C)(C)C2679.1Standard polar33892256
Methyl bisnorbiotinyl ketone,1TBDMS,isomer #1CC(=CC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)O[Si](C)(C)C(C)(C)C2541.2Semi standard non polar33892256
Methyl bisnorbiotinyl ketone,1TBDMS,isomer #1CC(=CC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)O[Si](C)(C)C(C)(C)C2303.5Standard non polar33892256
Methyl bisnorbiotinyl ketone,1TBDMS,isomer #1CC(=CC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)O[Si](C)(C)C(C)(C)C4454.9Standard polar33892256
Methyl bisnorbiotinyl ketone,1TBDMS,isomer #2C=C(CC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)O[Si](C)(C)C(C)(C)C2515.5Semi standard non polar33892256
Methyl bisnorbiotinyl ketone,1TBDMS,isomer #2C=C(CC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)O[Si](C)(C)C(C)(C)C2261.5Standard non polar33892256
Methyl bisnorbiotinyl ketone,1TBDMS,isomer #2C=C(CC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)O[Si](C)(C)C(C)(C)C4557.1Standard polar33892256
Methyl bisnorbiotinyl ketone,1TBDMS,isomer #3CC(=O)CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C(C)(C)C)[C@H]122465.8Semi standard non polar33892256
Methyl bisnorbiotinyl ketone,1TBDMS,isomer #3CC(=O)CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C(C)(C)C)[C@H]122212.3Standard non polar33892256
Methyl bisnorbiotinyl ketone,1TBDMS,isomer #3CC(=O)CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C(C)(C)C)[C@H]123744.1Standard polar33892256
Methyl bisnorbiotinyl ketone,1TBDMS,isomer #4CC(=O)CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C(C)(C)C2456.3Semi standard non polar33892256
Methyl bisnorbiotinyl ketone,1TBDMS,isomer #4CC(=O)CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C(C)(C)C2228.5Standard non polar33892256
Methyl bisnorbiotinyl ketone,1TBDMS,isomer #4CC(=O)CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C(C)(C)C3718.4Standard polar33892256
Methyl bisnorbiotinyl ketone,2TBDMS,isomer #1CC(=CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2855.8Semi standard non polar33892256
Methyl bisnorbiotinyl ketone,2TBDMS,isomer #1CC(=CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2594.5Standard non polar33892256
Methyl bisnorbiotinyl ketone,2TBDMS,isomer #1CC(=CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3578.3Standard polar33892256
Methyl bisnorbiotinyl ketone,2TBDMS,isomer #2CC(=CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C(C)(C)C)[C@H]12)O[Si](C)(C)C(C)(C)C2866.7Semi standard non polar33892256
Methyl bisnorbiotinyl ketone,2TBDMS,isomer #2CC(=CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C(C)(C)C)[C@H]12)O[Si](C)(C)C(C)(C)C2591.0Standard non polar33892256
Methyl bisnorbiotinyl ketone,2TBDMS,isomer #2CC(=CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C(C)(C)C)[C@H]12)O[Si](C)(C)C(C)(C)C3603.4Standard polar33892256
Methyl bisnorbiotinyl ketone,2TBDMS,isomer #3C=C(CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2775.4Semi standard non polar33892256
Methyl bisnorbiotinyl ketone,2TBDMS,isomer #3C=C(CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2559.0Standard non polar33892256
Methyl bisnorbiotinyl ketone,2TBDMS,isomer #3C=C(CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3652.2Standard polar33892256
Methyl bisnorbiotinyl ketone,2TBDMS,isomer #4C=C(CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C(C)(C)C)[C@H]12)O[Si](C)(C)C(C)(C)C2785.5Semi standard non polar33892256
Methyl bisnorbiotinyl ketone,2TBDMS,isomer #4C=C(CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C(C)(C)C)[C@H]12)O[Si](C)(C)C(C)(C)C2551.4Standard non polar33892256
Methyl bisnorbiotinyl ketone,2TBDMS,isomer #4C=C(CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C(C)(C)C)[C@H]12)O[Si](C)(C)C(C)(C)C3670.8Standard polar33892256
Methyl bisnorbiotinyl ketone,2TBDMS,isomer #5CC(=O)CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C2586.5Semi standard non polar33892256
Methyl bisnorbiotinyl ketone,2TBDMS,isomer #5CC(=O)CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C2558.4Standard non polar33892256
Methyl bisnorbiotinyl ketone,2TBDMS,isomer #5CC(=O)CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C2786.4Standard polar33892256
Methyl bisnorbiotinyl ketone,3TBDMS,isomer #1CC(=CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2925.5Semi standard non polar33892256
Methyl bisnorbiotinyl ketone,3TBDMS,isomer #1CC(=CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2881.2Standard non polar33892256
Methyl bisnorbiotinyl ketone,3TBDMS,isomer #1CC(=CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2824.3Standard polar33892256
Methyl bisnorbiotinyl ketone,3TBDMS,isomer #2C=C(CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2828.2Semi standard non polar33892256
Methyl bisnorbiotinyl ketone,3TBDMS,isomer #2C=C(CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2844.5Standard non polar33892256
Methyl bisnorbiotinyl ketone,3TBDMS,isomer #2C=C(CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2836.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl bisnorbiotinyl ketone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9500000000-b5dcc79e344bbe89b7e42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl bisnorbiotinyl ketone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl bisnorbiotinyl ketone 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 - Methyl bisnorbiotinyl ketone 10V, Positive-QTOFsplash10-014j-0970000000-21fdb57ab3577709d3012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl bisnorbiotinyl ketone 20V, Positive-QTOFsplash10-00kb-1920000000-c111d995b85ccbc31a822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl bisnorbiotinyl ketone 40V, Positive-QTOFsplash10-0pc3-9800000000-714044161a3db1349e152016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl bisnorbiotinyl ketone 10V, Negative-QTOFsplash10-03di-1690000000-6da85b9dcf8a112e196d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl bisnorbiotinyl ketone 20V, Negative-QTOFsplash10-07ou-8920000000-4702c671e9e2014d2e9c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl bisnorbiotinyl ketone 40V, Negative-QTOFsplash10-0006-9100000000-cf68c73d5fe1400174b42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl bisnorbiotinyl ketone 10V, Positive-QTOFsplash10-014i-0090000000-359bd2c7030f5470cb122021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl bisnorbiotinyl ketone 20V, Positive-QTOFsplash10-014i-1590000000-30b94177843601b0aa302021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl bisnorbiotinyl ketone 40V, Positive-QTOFsplash10-000b-9600000000-089432c95b74f38f76522021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl bisnorbiotinyl ketone 10V, Negative-QTOFsplash10-03di-0090000000-df9f468a8a556ceb52542021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl bisnorbiotinyl ketone 20V, Negative-QTOFsplash10-03di-3980000000-eed66ce0b19d7754de8f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl bisnorbiotinyl ketone 40V, Negative-QTOFsplash10-0006-9400000000-aa6f041cfab69df4193f2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
details
UrineDetected and Quantified0.000592 (0.00-0.00118) umol/mmol creatinineAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023430
KNApSAcK IDNot Available
Chemspider ID13628421
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID7084
PubChem Compound21252323
PDB IDNot Available
ChEBI ID89480
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. Zempleni J, McCormick DB, Mock DM: Identification of biotin sulfone, bisnorbiotin methyl ketone, and tetranorbiotin-l-sulfoxide in human urine. Am J Clin Nutr. 1997 Feb;65(2):508-11. [PubMed:9022537 ]
  2. Mock DM, Wang KS, Kearns GL: The pig is an appropriate model for human biotin catabolism as judged by the urinary metabolite profile of radioisotope-labeled biotin. J Nutr. 1997 Feb;127(2):365-9. [PubMed:9039841 ]