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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:53:56 UTC
Update Date2023-02-21 17:23:08 UTC
HMDB IDHMDB0033136
Secondary Accession Numbers
  • HMDB33136
Metabolite Identification
Common Name2-Amino-4-hydroxy-6-pteridinecarboxylic acid
Description2-Amino-4-hydroxy-6-pteridinecarboxylic acid belongs to the class of organic compounds known as pterin carboxylates. These are heterocyclic aromatic compounds containing a pterin moiety, in which one ring is substituted by one or more carboxylic acid groups. Pterin is a heterocyclic compound composed of a pteridine ring system (made up of a pyrazine fused to a pyrimidine), with a keto group and an amino group at the 2- and 4- positions, respectively. 2-Amino-4-hydroxy-6-pteridinecarboxylic acid has been detected, but not quantified in, fishes and pulses. This could make 2-amino-4-hydroxy-6-pteridinecarboxylic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Amino-4-hydroxy-6-pteridinecarboxylic acid.
Structure
Data?1677000188
Synonyms
ValueSource
2-Amino-4-hydroxy-6-pteridinecarboxylateGenerator
2-amino-1,4-dihydro-4-oxo-6-Pteridinecarboxylic acidHMDB
2-amino-1,4-dihydro-4-Oxopteridine-6-carboxylic acidHMDB
2-amino-4(3H)-Pteridinone-6-carboxylic acidHMDB
2-amino-4-Hydroxypteridine-6-carboxylic acidHMDB
2-amino-4-Hydroxypteridine-6-carboxylicacidHMDB
2-amino-4-oxo-3,4-dihydro-6-Pteridinecarboxylic acidHMDB
HHSHMDB
Pterin-6-carboxylic acidHMDB
Pterine-6-carboxylic acidHMDB
Ranachrome 5HMDB
4-Hydroxy-2-imino-1,2-dihydropteridine-6-carboxylateGenerator
Chemical FormulaC7H5N5O3
Average Molecular Weight207.1463
Monoisotopic Molecular Weight207.039239051
IUPAC Name2-amino-4-oxo-3,4-dihydropteridine-6-carboxylic acid
Traditional Name2-amino-4-oxo-3H-pteridine-6-carboxylic acid
CAS Registry Number948-60-7
SMILES
NC1=NC2=NC=C(N=C2C(=O)N1)C(O)=O
InChI Identifier
InChI=1S/C7H5N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h1H,(H,14,15)(H3,8,9,11,12,13)
InChI KeyQABAUCFGPWONOG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pterin carboxylates. These are heterocyclic aromatic compounds containing a pterin moiety, in which one ring is substituted by one or more carboxylic acid groups. Pterin is a heterocyclic compound composed of a pteridine ring system (made up of a pyrazine fused to a pyrimidine), with a keto group and an amino group at the 2- and 4- positions, respectively.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPteridines and derivatives
Sub ClassPterins and derivatives
Direct ParentPterin carboxylates
Alternative Parents
Substituents
  • Pterin-6-carboxylate
  • Pyrazine carboxylic acid
  • Pyrazine carboxylic acid or derivatives
  • Hydroxypyrimidine
  • Pyrimidine
  • Pyrazine
  • Heteroaromatic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point360 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.45 g/LALOGPS
logP-1.4ALOGPS
logP-0.91ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)3.44ChemAxon
pKa (Strongest Basic)0.48ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area130.56 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.7 m³·mol⁻¹ChemAxon
Polarizability17.78 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+144.26631661259
DarkChem[M-H]-144.83831661259
DeepCCS[M+H]+138.73230932474
DeepCCS[M-H]-136.33630932474
DeepCCS[M-2H]-171.23330932474
DeepCCS[M+Na]+146.22730932474
AllCCS[M+H]+143.932859911
AllCCS[M+H-H2O]+139.832859911
AllCCS[M+NH4]+147.732859911
AllCCS[M+Na]+148.832859911
AllCCS[M-H]-141.532859911
AllCCS[M+Na-2H]-141.532859911
AllCCS[M+HCOO]-141.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Amino-4-hydroxy-6-pteridinecarboxylic acidNC1=NC2=NC=C(N=C2C(=O)N1)C(O)=O3077.9Standard polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acidNC1=NC2=NC=C(N=C2C(=O)N1)C(O)=O2159.0Standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acidNC1=NC2=NC=C(N=C2C(=O)N1)C(O)=O2574.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C1=CN=C2N=C(N)[NH]C(=O)C2=N12343.7Semi standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,1TMS,isomer #2C[Si](C)(C)NC1=NC2=NC=C(C(=O)O)N=C2C(=O)[NH]12452.8Semi standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,1TMS,isomer #3C[Si](C)(C)N1C(N)=NC2=NC=C(C(=O)O)N=C2C1=O2383.0Semi standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,2TMS,isomer #1C[Si](C)(C)NC1=NC2=NC=C(C(=O)O[Si](C)(C)C)N=C2C(=O)[NH]12311.5Semi standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,2TMS,isomer #1C[Si](C)(C)NC1=NC2=NC=C(C(=O)O[Si](C)(C)C)N=C2C(=O)[NH]12514.7Standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C1=CN=C2N=C(N)N([Si](C)(C)C)C(=O)C2=N12331.8Semi standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C1=CN=C2N=C(N)N([Si](C)(C)C)C(=O)C2=N12426.3Standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,2TMS,isomer #3C[Si](C)(C)N(C1=NC2=NC=C(C(=O)O)N=C2C(=O)[NH]1)[Si](C)(C)C2340.7Semi standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,2TMS,isomer #3C[Si](C)(C)N(C1=NC2=NC=C(C(=O)O)N=C2C(=O)[NH]1)[Si](C)(C)C2560.7Standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,2TMS,isomer #4C[Si](C)(C)NC1=NC2=NC=C(C(=O)O)N=C2C(=O)N1[Si](C)(C)C2362.0Semi standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,2TMS,isomer #4C[Si](C)(C)NC1=NC2=NC=C(C(=O)O)N=C2C(=O)N1[Si](C)(C)C2661.1Standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=O)C2=N12241.8Semi standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C(=O)C2=N12505.9Standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,3TMS,isomer #2C[Si](C)(C)NC1=NC2=NC=C(C(=O)O[Si](C)(C)C)N=C2C(=O)N1[Si](C)(C)C2310.0Semi standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,3TMS,isomer #2C[Si](C)(C)NC1=NC2=NC=C(C(=O)O[Si](C)(C)C)N=C2C(=O)N1[Si](C)(C)C2514.0Standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,3TMS,isomer #3C[Si](C)(C)N(C1=NC2=NC=C(C(=O)O)N=C2C(=O)N1[Si](C)(C)C)[Si](C)(C)C2361.0Semi standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,3TMS,isomer #3C[Si](C)(C)N(C1=NC2=NC=C(C(=O)O)N=C2C(=O)N1[Si](C)(C)C)[Si](C)(C)C2692.3Standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N12364.5Semi standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=N12598.8Standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CN=C2N=C(N)[NH]C(=O)C2=N12587.3Semi standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC2=NC=C(C(=O)O)N=C2C(=O)[NH]12652.4Semi standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(N)=NC2=NC=C(C(=O)O)N=C2C1=O2614.6Semi standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC2=NC=C(C(=O)O[Si](C)(C)C(C)(C)C)N=C2C(=O)[NH]12687.6Semi standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC2=NC=C(C(=O)O[Si](C)(C)C(C)(C)C)N=C2C(=O)[NH]12847.8Standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CN=C2N=C(N)N([Si](C)(C)C(C)(C)C)C(=O)C2=N12754.6Semi standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CN=C2N=C(N)N([Si](C)(C)C(C)(C)C)C(=O)C2=N12802.1Standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=NC2=NC=C(C(=O)O)N=C2C(=O)[NH]1)[Si](C)(C)C(C)(C)C2734.1Semi standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=NC2=NC=C(C(=O)O)N=C2C(=O)[NH]1)[Si](C)(C)C(C)(C)C2956.7Standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC2=NC=C(C(=O)O)N=C2C(=O)N1[Si](C)(C)C(C)(C)C2793.5Semi standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC2=NC=C(C(=O)O)N=C2C(=O)N1[Si](C)(C)C(C)(C)C3006.2Standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=O)C2=N12790.2Semi standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C(=O)C2=N13062.7Standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC2=NC=C(C(=O)O[Si](C)(C)C(C)(C)C)N=C2C(=O)N1[Si](C)(C)C(C)(C)C2922.6Semi standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC2=NC=C(C(=O)O[Si](C)(C)C(C)(C)C)N=C2C(=O)N1[Si](C)(C)C(C)(C)C3048.7Standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=NC2=NC=C(C(=O)O)N=C2C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2953.1Semi standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=NC2=NC=C(C(=O)O)N=C2C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3252.8Standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13066.8Semi standard non polar33892256
2-Amino-4-hydroxy-6-pteridinecarboxylic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=N13323.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-hydroxy-6-pteridinecarboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-3920000000-3d76f8b1533d1ce1c4882017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-hydroxy-6-pteridinecarboxylic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9680000000-8da2aac44785ee38b58d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-hydroxy-6-pteridinecarboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-hydroxy-6-pteridinecarboxylic acid 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-Amino-4-hydroxy-6-pteridinecarboxylic acid 10V, Positive-QTOFsplash10-0a4l-0980000000-b3f5864ba11d3311461a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-hydroxy-6-pteridinecarboxylic acid 20V, Positive-QTOFsplash10-06r6-0920000000-e3fa4c4cac02e924df9a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-hydroxy-6-pteridinecarboxylic acid 40V, Positive-QTOFsplash10-03dm-1900000000-fd438b3ccb48b7d6a3ca2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-hydroxy-6-pteridinecarboxylic acid 10V, Negative-QTOFsplash10-0a4i-0590000000-24af2fda53c2bbf01add2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-hydroxy-6-pteridinecarboxylic acid 20V, Negative-QTOFsplash10-08g0-1930000000-3e2f8348c2ca92ce8d2f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-hydroxy-6-pteridinecarboxylic acid 40V, Negative-QTOFsplash10-0006-9600000000-968da7fac935600095292015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-hydroxy-6-pteridinecarboxylic acid 10V, Negative-QTOFsplash10-03di-0900000000-99937f8026369fb0e1832021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-hydroxy-6-pteridinecarboxylic acid 20V, Negative-QTOFsplash10-03di-0910000000-4b273b17654da5dfc29b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-hydroxy-6-pteridinecarboxylic acid 40V, Negative-QTOFsplash10-05fu-7950000000-9cdfb1ff9c53dbb1feb32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-hydroxy-6-pteridinecarboxylic acid 10V, Positive-QTOFsplash10-0a4i-0090000000-81d7d4c124979da045f92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-hydroxy-6-pteridinecarboxylic acid 20V, Positive-QTOFsplash10-03di-0910000000-ec91dfa8dbc360f557732021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-hydroxy-6-pteridinecarboxylic acid 40V, Positive-QTOFsplash10-00ls-9710000000-b1367905315aee6f1e372021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011137
KNApSAcK IDNot Available
Chemspider ID63542
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound70361
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1279321
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.. .