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 Date2009-07-25 00:10:24 UTC
Update Date2023-02-21 17:17:52 UTC
HMDB IDHMDB0012948
Secondary Accession Numbers
  • HMDB12948
Metabolite Identification
Common NameFormyl-5-hydroxykynurenamine
DescriptionFormyl-5-hydroxykynurenamine belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group and a phenyl group. Formyl-5-hydroxykynurenamine is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Formyl-5-hydroxykynurenamine can be biosynthesized from serotonin; which is mediated by the enzyme indoleamine 2,3-dioxygenase 1 [EC 1.13.11.52]. In humans, formyl-5-hydroxykynurenamine is involved in the tryptophan metabolism pathway.
Structure
Data?1676999872
Synonyms
ValueSource
3-(N-Acetylaminoethyl)-6-hydroxy-5-methoxyindoleChEBI
N-(2(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl)acetamideChEBI
N-(2-(6-Hydroxy-5-methoxyindol-3-yl)ethyl)-acetamideChEBI
N-(2-(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl)-acetamideHMDB
N-[2-(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl]-acetamideHMDB
N-[2-(6-Hydroxy-5-methoxyindol-3-yl)ethyl]-acetamideHMDB
Chemical FormulaC10H12N2O3
Average Molecular Weight208.2139
Monoisotopic Molecular Weight208.08479226
IUPAC NameN-[2-(3-aminopropanoyl)-4-hydroxyphenyl]formamide
Traditional NameN-[2-(3-aminopropanoyl)-4-hydroxyphenyl]formamide
CAS Registry Number958733-17-0
SMILES
NCCC(=O)C1=C(NC=O)C=CC(O)=C1
InChI Identifier
InChI=1S/C10H12N2O3/c11-4-3-10(15)8-5-7(14)1-2-9(8)12-6-13/h1-2,5-6,14H,3-4,11H2,(H,12,13)
InChI KeyCKAXPTWYSHDIBN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Anilide
  • Benzoyl
  • Aryl alkyl ketone
  • N-arylamide
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Beta-aminoketone
  • Benzenoid
  • Vinylogous amide
  • Amino acid or derivatives
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Process
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 Solubility2.48 g/LALOGPS
logP-0.38ALOGPS
logP-0.41ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)8.85ChemAxon
pKa (Strongest Basic)9.61ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity56.87 m³·mol⁻¹ChemAxon
Polarizability20.94 ųChemAxon
Number of Rings1ChemAxon
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]+146.75231661259
DarkChem[M-H]-146.25831661259
DeepCCS[M+H]+149.28630932474
DeepCCS[M-H]-146.92830932474
DeepCCS[M-2H]-181.0330932474
DeepCCS[M+Na]+155.74930932474
AllCCS[M+H]+146.132859911
AllCCS[M+H-H2O]+142.132859911
AllCCS[M+NH4]+149.832859911
AllCCS[M+Na]+150.932859911
AllCCS[M-H]-145.332859911
AllCCS[M+Na-2H]-145.832859911
AllCCS[M+HCOO]-146.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Formyl-5-hydroxykynurenamineNCCC(=O)C1=C(NC=O)C=CC(O)=C13311.5Standard polar33892256
Formyl-5-hydroxykynurenamineNCCC(=O)C1=C(NC=O)C=CC(O)=C12422.4Standard non polar33892256
Formyl-5-hydroxykynurenamineNCCC(=O)C1=C(NC=O)C=CC(O)=C12357.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Formyl-5-hydroxykynurenamine,1TMS,isomer #1C[Si](C)(C)OC1=CC=C(NC=O)C(C(=O)CCN)=C12234.8Semi standard non polar33892256
Formyl-5-hydroxykynurenamine,1TMS,isomer #2C[Si](C)(C)NCCC(=O)C1=CC(O)=CC=C1NC=O2325.0Semi standard non polar33892256
Formyl-5-hydroxykynurenamine,1TMS,isomer #3C[Si](C)(C)N(C=O)C1=CC=C(O)C=C1C(=O)CCN2127.5Semi standard non polar33892256
Formyl-5-hydroxykynurenamine,2TMS,isomer #1C[Si](C)(C)NCCC(=O)C1=CC(O[Si](C)(C)C)=CC=C1NC=O2361.8Semi standard non polar33892256
Formyl-5-hydroxykynurenamine,2TMS,isomer #1C[Si](C)(C)NCCC(=O)C1=CC(O[Si](C)(C)C)=CC=C1NC=O2407.1Standard non polar33892256
Formyl-5-hydroxykynurenamine,2TMS,isomer #1C[Si](C)(C)NCCC(=O)C1=CC(O[Si](C)(C)C)=CC=C1NC=O2904.9Standard polar33892256
Formyl-5-hydroxykynurenamine,2TMS,isomer #2C[Si](C)(C)OC1=CC=C(N(C=O)[Si](C)(C)C)C(C(=O)CCN)=C12142.1Semi standard non polar33892256
Formyl-5-hydroxykynurenamine,2TMS,isomer #2C[Si](C)(C)OC1=CC=C(N(C=O)[Si](C)(C)C)C(C(=O)CCN)=C12375.9Standard non polar33892256
Formyl-5-hydroxykynurenamine,2TMS,isomer #2C[Si](C)(C)OC1=CC=C(N(C=O)[Si](C)(C)C)C(C(=O)CCN)=C12774.6Standard polar33892256
Formyl-5-hydroxykynurenamine,2TMS,isomer #3C[Si](C)(C)N(CCC(=O)C1=CC(O)=CC=C1NC=O)[Si](C)(C)C2498.8Semi standard non polar33892256
Formyl-5-hydroxykynurenamine,2TMS,isomer #3C[Si](C)(C)N(CCC(=O)C1=CC(O)=CC=C1NC=O)[Si](C)(C)C2628.5Standard non polar33892256
Formyl-5-hydroxykynurenamine,2TMS,isomer #3C[Si](C)(C)N(CCC(=O)C1=CC(O)=CC=C1NC=O)[Si](C)(C)C3134.2Standard polar33892256
Formyl-5-hydroxykynurenamine,2TMS,isomer #4C[Si](C)(C)NCCC(=O)C1=CC(O)=CC=C1N(C=O)[Si](C)(C)C2218.8Semi standard non polar33892256
Formyl-5-hydroxykynurenamine,2TMS,isomer #4C[Si](C)(C)NCCC(=O)C1=CC(O)=CC=C1N(C=O)[Si](C)(C)C2537.3Standard non polar33892256
Formyl-5-hydroxykynurenamine,2TMS,isomer #4C[Si](C)(C)NCCC(=O)C1=CC(O)=CC=C1N(C=O)[Si](C)(C)C2774.2Standard polar33892256
Formyl-5-hydroxykynurenamine,3TMS,isomer #1C[Si](C)(C)OC1=CC=C(NC=O)C(C(=O)CCN([Si](C)(C)C)[Si](C)(C)C)=C12515.1Semi standard non polar33892256
Formyl-5-hydroxykynurenamine,3TMS,isomer #1C[Si](C)(C)OC1=CC=C(NC=O)C(C(=O)CCN([Si](C)(C)C)[Si](C)(C)C)=C12549.9Standard non polar33892256
Formyl-5-hydroxykynurenamine,3TMS,isomer #1C[Si](C)(C)OC1=CC=C(NC=O)C(C(=O)CCN([Si](C)(C)C)[Si](C)(C)C)=C12771.6Standard polar33892256
Formyl-5-hydroxykynurenamine,3TMS,isomer #2C[Si](C)(C)NCCC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N(C=O)[Si](C)(C)C2248.9Semi standard non polar33892256
Formyl-5-hydroxykynurenamine,3TMS,isomer #2C[Si](C)(C)NCCC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N(C=O)[Si](C)(C)C2481.3Standard non polar33892256
Formyl-5-hydroxykynurenamine,3TMS,isomer #2C[Si](C)(C)NCCC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N(C=O)[Si](C)(C)C2538.6Standard polar33892256
Formyl-5-hydroxykynurenamine,3TMS,isomer #3C[Si](C)(C)N(C=O)C1=CC=C(O)C=C1C(=O)CCN([Si](C)(C)C)[Si](C)(C)C2370.4Semi standard non polar33892256
Formyl-5-hydroxykynurenamine,3TMS,isomer #3C[Si](C)(C)N(C=O)C1=CC=C(O)C=C1C(=O)CCN([Si](C)(C)C)[Si](C)(C)C2701.3Standard non polar33892256
Formyl-5-hydroxykynurenamine,3TMS,isomer #3C[Si](C)(C)N(C=O)C1=CC=C(O)C=C1C(=O)CCN([Si](C)(C)C)[Si](C)(C)C2662.8Standard polar33892256
Formyl-5-hydroxykynurenamine,4TMS,isomer #1C[Si](C)(C)OC1=CC=C(N(C=O)[Si](C)(C)C)C(C(=O)CCN([Si](C)(C)C)[Si](C)(C)C)=C12415.5Semi standard non polar33892256
Formyl-5-hydroxykynurenamine,4TMS,isomer #1C[Si](C)(C)OC1=CC=C(N(C=O)[Si](C)(C)C)C(C(=O)CCN([Si](C)(C)C)[Si](C)(C)C)=C12604.8Standard non polar33892256
Formyl-5-hydroxykynurenamine,4TMS,isomer #1C[Si](C)(C)OC1=CC=C(N(C=O)[Si](C)(C)C)C(C(=O)CCN([Si](C)(C)C)[Si](C)(C)C)=C12501.3Standard polar33892256
Formyl-5-hydroxykynurenamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(NC=O)C(C(=O)CCN)=C12511.7Semi standard non polar33892256
Formyl-5-hydroxykynurenamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC(O)=CC=C1NC=O2592.9Semi standard non polar33892256
Formyl-5-hydroxykynurenamine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C=O)C1=CC=C(O)C=C1C(=O)CCN2389.8Semi standard non polar33892256
Formyl-5-hydroxykynurenamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1NC=O2866.3Semi standard non polar33892256
Formyl-5-hydroxykynurenamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1NC=O2820.1Standard non polar33892256
Formyl-5-hydroxykynurenamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1NC=O2976.7Standard polar33892256
Formyl-5-hydroxykynurenamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(N(C=O)[Si](C)(C)C(C)(C)C)C(C(=O)CCN)=C12654.7Semi standard non polar33892256
Formyl-5-hydroxykynurenamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(N(C=O)[Si](C)(C)C(C)(C)C)C(C(=O)CCN)=C12761.5Standard non polar33892256
Formyl-5-hydroxykynurenamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(N(C=O)[Si](C)(C)C(C)(C)C)C(C(=O)CCN)=C12887.9Standard polar33892256
Formyl-5-hydroxykynurenamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCC(=O)C1=CC(O)=CC=C1NC=O)[Si](C)(C)C(C)(C)C2978.3Semi standard non polar33892256
Formyl-5-hydroxykynurenamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCC(=O)C1=CC(O)=CC=C1NC=O)[Si](C)(C)C(C)(C)C3000.9Standard non polar33892256
Formyl-5-hydroxykynurenamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCC(=O)C1=CC(O)=CC=C1NC=O)[Si](C)(C)C(C)(C)C3084.2Standard polar33892256
Formyl-5-hydroxykynurenamine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC(O)=CC=C1N(C=O)[Si](C)(C)C(C)(C)C2710.1Semi standard non polar33892256
Formyl-5-hydroxykynurenamine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC(O)=CC=C1N(C=O)[Si](C)(C)C(C)(C)C2903.0Standard non polar33892256
Formyl-5-hydroxykynurenamine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC(O)=CC=C1N(C=O)[Si](C)(C)C(C)(C)C2882.3Standard polar33892256
Formyl-5-hydroxykynurenamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(NC=O)C(C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13272.1Semi standard non polar33892256
Formyl-5-hydroxykynurenamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(NC=O)C(C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13113.9Standard non polar33892256
Formyl-5-hydroxykynurenamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(NC=O)C(C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12960.6Standard polar33892256
Formyl-5-hydroxykynurenamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N(C=O)[Si](C)(C)C(C)(C)C2946.5Semi standard non polar33892256
Formyl-5-hydroxykynurenamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N(C=O)[Si](C)(C)C(C)(C)C3020.5Standard non polar33892256
Formyl-5-hydroxykynurenamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N(C=O)[Si](C)(C)C(C)(C)C2837.4Standard polar33892256
Formyl-5-hydroxykynurenamine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C=O)C1=CC=C(O)C=C1C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3087.2Semi standard non polar33892256
Formyl-5-hydroxykynurenamine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C=O)C1=CC=C(O)C=C1C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3185.7Standard non polar33892256
Formyl-5-hydroxykynurenamine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C=O)C1=CC=C(O)C=C1C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2891.1Standard polar33892256
Formyl-5-hydroxykynurenamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(N(C=O)[Si](C)(C)C(C)(C)C)C(C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13357.6Semi standard non polar33892256
Formyl-5-hydroxykynurenamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(N(C=O)[Si](C)(C)C(C)(C)C)C(C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13280.0Standard non polar33892256
Formyl-5-hydroxykynurenamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(N(C=O)[Si](C)(C)C(C)(C)C)C(C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12846.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Formyl-5-hydroxykynurenamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-8900000000-a7dfb341fd862129e3342017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Formyl-5-hydroxykynurenamine GC-MS (1 TMS) - 70eV, Positivesplash10-03di-4920000000-d09c34c768fad3b989b42017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Formyl-5-hydroxykynurenamine 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 - Formyl-5-hydroxykynurenamine 10V, Positive-QTOFsplash10-06sl-0930000000-9db8e3dae4d6b087e5b42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Formyl-5-hydroxykynurenamine 20V, Positive-QTOFsplash10-03ec-1900000000-218e623c24db925a83c22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Formyl-5-hydroxykynurenamine 40V, Positive-QTOFsplash10-01p9-3900000000-36941f33d52e98b5147a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Formyl-5-hydroxykynurenamine 10V, Negative-QTOFsplash10-0a6r-0980000000-ca7dd839f42d8cd4bea92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Formyl-5-hydroxykynurenamine 20V, Negative-QTOFsplash10-004i-0900000000-6d5837bfc6681842fbb62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Formyl-5-hydroxykynurenamine 40V, Negative-QTOFsplash10-054o-6900000000-a30b799e2dc97afbd9b32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Formyl-5-hydroxykynurenamine 10V, Negative-QTOFsplash10-0bt9-2790000000-203573aa857375a3a9a62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Formyl-5-hydroxykynurenamine 20V, Negative-QTOFsplash10-01ox-8900000000-0583a5d5a5c907fc79672021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Formyl-5-hydroxykynurenamine 40V, Negative-QTOFsplash10-0006-9300000000-19262f47687e4943cc922021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Formyl-5-hydroxykynurenamine 10V, Positive-QTOFsplash10-06rx-0930000000-8d93d22f96d424c42e072021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Formyl-5-hydroxykynurenamine 20V, Positive-QTOFsplash10-08fu-0910000000-9c5660191dd689b059682021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Formyl-5-hydroxykynurenamine 40V, Positive-QTOFsplash10-05fr-1900000000-3daac020b14833b9b0562021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB029224
KNApSAcK IDNot Available
Chemspider ID389614
KEGG Compound IDC05647
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440743
PDB IDNot Available
ChEBI ID28736
Food Biomarker OntologyNot Available
VMH IDF5HOXKYN
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Frisch H, Waldhauser F, Waldhor T, Mullner-Eidenbock A, Neupane P, Schweitzer K: Increase in 6-hydroxymelatonin excretion in humans during ascent to high altitudes. J Clin Endocrinol Metab. 2004 Sep;89(9):4388-90. [PubMed:15356035 ]

Enzymes

General function:
Involved in heme binding
Specific function:
Catalyzes the cleavage of the pyrrol ring of tryptophan and incorporates both atoms of a molecule of oxygen.
Gene Name:
IDO1
Uniprot ID:
P14902
Molecular weight:
45325.89
Reactions
Serotonin + Oxygen → Formyl-5-hydroxykynurenaminedetails
General function:
Involved in heme binding
Specific function:
Catalyzes the first and rate-limiting step in the kynurenine pathway of tryptophan catabolism.
Gene Name:
IDO2
Uniprot ID:
Q6ZQW0
Molecular weight:
47074.745
Reactions
Serotonin + Oxygen → Formyl-5-hydroxykynurenaminedetails