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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-08-13 10:34:42 UTC
Update Date2021-09-14 15:20:04 UTC
HMDB IDHMDB0004086
Secondary Accession Numbers
  • HMDB04086
Metabolite Identification
Common Name5-Hydroxy-N-formylkynurenine
Description5-Hydroxy-N-formylkynurenine 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. 5-Hydroxy-N-formylkynurenine is a very strong basic compound (based on its pKa). Within humans, 5-hydroxy-N-formylkynurenine participates in a number of enzymatic reactions. In particular, 5-hydroxy-N-formylkynurenine can be converted into 5-hydroxykynurenine and formic acid through its interaction with the enzyme kynurenine formamidase. In addition, 5-hydroxy-N-formylkynurenine can be biosynthesized from 5-hydroxy-L-tryptophan through its interaction with the enzyme indoleamine 2,3-dioxygenase 1. In humans, 5-hydroxy-N-formylkynurenine is involved in tryptophan metabolism. A non-proteinogenic alpha-amino acid that is 5-hydroxykynurenine bearing an N-formyl substituent.
Structure
Data?1582752297
SynonymsNot Available
Chemical FormulaC11H12N2O5
Average Molecular Weight252.2234
Monoisotopic Molecular Weight252.074621504
IUPAC Name2-amino-4-(2-formamido-5-hydroxyphenyl)-4-oxobutanoic acid
Traditional Name5-hydroxy-N-formylkynurenine
CAS Registry NumberNot Available
SMILES
NC(CC(=O)C1=C(NC=O)C=CC(O)=C1)C(O)=O
InChI Identifier
InChI=1S/C11H12N2O5/c12-8(11(17)18)4-10(16)7-3-6(15)1-2-9(7)13-5-14/h1-3,5,8,15H,4,12H2,(H,13,14)(H,17,18)
InChI KeyLSTOUSIIVKMJBU-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
  • Butyrophenone
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Anilide
  • Benzoyl
  • Gamma-keto acid
  • Aryl alkyl ketone
  • N-arylamide
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Beta-aminoketone
  • Keto acid
  • Benzenoid
  • Vinylogous amide
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Amino acid
  • Carboxamide group
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Amine
  • Primary amine
  • Primary aliphatic amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Source

Process

Naturally occurring process

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-2.532Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.08 g/LALOGPS
logP-2ALOGPS
logP-2.2ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)1.39ChemAxon
pKa (Strongest Basic)9.27ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area129.72 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity62.7 m³·mol⁻¹ChemAxon
Polarizability23.39 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]+157.79731661259
DarkChem[M-H]-155.5131661259
DeepCCS[M+H]+155.1430932474
DeepCCS[M-H]-152.78230932474
DeepCCS[M-2H]-185.66830932474
DeepCCS[M+Na]+161.23430932474
AllCCS[M+H]+156.032859911
AllCCS[M+H-H2O]+152.332859911
AllCCS[M+NH4]+159.332859911
AllCCS[M+Na]+160.332859911
AllCCS[M-H]-153.832859911
AllCCS[M+Na-2H]-153.932859911
AllCCS[M+HCOO]-154.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Hydroxy-N-formylkynurenineNC(CC(=O)C1=C(NC=O)C=CC(O)=C1)C(O)=O3875.8Standard polar33892256
5-Hydroxy-N-formylkynurenineNC(CC(=O)C1=C(NC=O)C=CC(O)=C1)C(O)=O2452.6Standard non polar33892256
5-Hydroxy-N-formylkynurenineNC(CC(=O)C1=C(NC=O)C=CC(O)=C1)C(O)=O2837.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Hydroxy-N-formylkynurenine,1TMS,isomer #1C[Si](C)(C)OC1=CC=C(NC=O)C(C(=O)CC(N)C(=O)O)=C12617.2Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,1TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC(O)=CC=C1NC=O2589.8Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,1TMS,isomer #3C[Si](C)(C)NC(CC(=O)C1=CC(O)=CC=C1NC=O)C(=O)O2643.6Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,1TMS,isomer #4C[Si](C)(C)N(C=O)C1=CC=C(O)C=C1C(=O)CC(N)C(=O)O2513.6Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1NC=O2633.9Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,2TMS,isomer #2C[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1NC=O)C(=O)O2636.6Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,2TMS,isomer #3C[Si](C)(C)OC1=CC=C(N(C=O)[Si](C)(C)C)C(C(=O)CC(N)C(=O)O)=C12502.7Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,2TMS,isomer #4C[Si](C)(C)NC(CC(=O)C1=CC(O)=CC=C1NC=O)C(=O)O[Si](C)(C)C2629.6Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,2TMS,isomer #5C[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC(O)=CC=C1N(C=O)[Si](C)(C)C2435.0Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,2TMS,isomer #6C[Si](C)(C)N(C(CC(=O)C1=CC(O)=CC=C1NC=O)C(=O)O)[Si](C)(C)C2806.4Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,2TMS,isomer #7C[Si](C)(C)NC(CC(=O)C1=CC(O)=CC=C1N(C=O)[Si](C)(C)C)C(=O)O2535.6Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,3TMS,isomer #1C[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1NC=O)C(=O)O[Si](C)(C)C2649.4Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,3TMS,isomer #1C[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1NC=O)C(=O)O[Si](C)(C)C2532.3Standard non polar33892256
5-Hydroxy-N-formylkynurenine,3TMS,isomer #1C[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1NC=O)C(=O)O[Si](C)(C)C3167.8Standard polar33892256
5-Hydroxy-N-formylkynurenine,3TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N(C=O)[Si](C)(C)C2506.2Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,3TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N(C=O)[Si](C)(C)C2542.0Standard non polar33892256
5-Hydroxy-N-formylkynurenine,3TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N(C=O)[Si](C)(C)C3193.0Standard polar33892256
5-Hydroxy-N-formylkynurenine,3TMS,isomer #3C[Si](C)(C)OC1=CC=C(NC=O)C(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C12762.0Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,3TMS,isomer #3C[Si](C)(C)OC1=CC=C(NC=O)C(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C12681.9Standard non polar33892256
5-Hydroxy-N-formylkynurenine,3TMS,isomer #3C[Si](C)(C)OC1=CC=C(NC=O)C(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C13321.8Standard polar33892256
5-Hydroxy-N-formylkynurenine,3TMS,isomer #4C[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N(C=O)[Si](C)(C)C)C(=O)O2519.0Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,3TMS,isomer #4C[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N(C=O)[Si](C)(C)C)C(=O)O2633.1Standard non polar33892256
5-Hydroxy-N-formylkynurenine,3TMS,isomer #4C[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N(C=O)[Si](C)(C)C)C(=O)O3148.6Standard polar33892256
5-Hydroxy-N-formylkynurenine,3TMS,isomer #5C[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O)=CC=C1NC=O)N([Si](C)(C)C)[Si](C)(C)C2755.2Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,3TMS,isomer #5C[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O)=CC=C1NC=O)N([Si](C)(C)C)[Si](C)(C)C2705.7Standard non polar33892256
5-Hydroxy-N-formylkynurenine,3TMS,isomer #5C[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O)=CC=C1NC=O)N([Si](C)(C)C)[Si](C)(C)C3256.3Standard polar33892256
5-Hydroxy-N-formylkynurenine,3TMS,isomer #6C[Si](C)(C)NC(CC(=O)C1=CC(O)=CC=C1N(C=O)[Si](C)(C)C)C(=O)O[Si](C)(C)C2462.2Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,3TMS,isomer #6C[Si](C)(C)NC(CC(=O)C1=CC(O)=CC=C1N(C=O)[Si](C)(C)C)C(=O)O[Si](C)(C)C2597.3Standard non polar33892256
5-Hydroxy-N-formylkynurenine,3TMS,isomer #6C[Si](C)(C)NC(CC(=O)C1=CC(O)=CC=C1N(C=O)[Si](C)(C)C)C(=O)O[Si](C)(C)C3047.4Standard polar33892256
5-Hydroxy-N-formylkynurenine,3TMS,isomer #7C[Si](C)(C)N(C=O)C1=CC=C(O)C=C1C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2694.7Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,3TMS,isomer #7C[Si](C)(C)N(C=O)C1=CC=C(O)C=C1C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2779.4Standard non polar33892256
5-Hydroxy-N-formylkynurenine,3TMS,isomer #7C[Si](C)(C)N(C=O)C1=CC=C(O)C=C1C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3225.3Standard polar33892256
5-Hydroxy-N-formylkynurenine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1NC=O)N([Si](C)(C)C)[Si](C)(C)C2773.4Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1NC=O)N([Si](C)(C)C)[Si](C)(C)C2641.5Standard non polar33892256
5-Hydroxy-N-formylkynurenine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1NC=O)N([Si](C)(C)C)[Si](C)(C)C3029.3Standard polar33892256
5-Hydroxy-N-formylkynurenine,4TMS,isomer #2C[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N(C=O)[Si](C)(C)C)C(=O)O[Si](C)(C)C2524.4Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,4TMS,isomer #2C[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N(C=O)[Si](C)(C)C)C(=O)O[Si](C)(C)C2568.3Standard non polar33892256
5-Hydroxy-N-formylkynurenine,4TMS,isomer #2C[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N(C=O)[Si](C)(C)C)C(=O)O[Si](C)(C)C2850.8Standard polar33892256
5-Hydroxy-N-formylkynurenine,4TMS,isomer #3C[Si](C)(C)OC1=CC=C(N(C=O)[Si](C)(C)C)C(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C12668.8Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,4TMS,isomer #3C[Si](C)(C)OC1=CC=C(N(C=O)[Si](C)(C)C)C(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C12742.3Standard non polar33892256
5-Hydroxy-N-formylkynurenine,4TMS,isomer #3C[Si](C)(C)OC1=CC=C(N(C=O)[Si](C)(C)C)C(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C13017.8Standard polar33892256
5-Hydroxy-N-formylkynurenine,4TMS,isomer #4C[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O)=CC=C1N(C=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2643.2Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,4TMS,isomer #4C[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O)=CC=C1N(C=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2715.9Standard non polar33892256
5-Hydroxy-N-formylkynurenine,4TMS,isomer #4C[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O)=CC=C1N(C=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2949.7Standard polar33892256
5-Hydroxy-N-formylkynurenine,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N(C=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2706.9Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N(C=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2691.7Standard non polar33892256
5-Hydroxy-N-formylkynurenine,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O[Si](C)(C)C)=CC=C1N(C=O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2787.4Standard polar33892256
5-Hydroxy-N-formylkynurenine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(NC=O)C(C(=O)CC(N)C(=O)O)=C12898.8Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC(O)=CC=C1NC=O2881.4Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O)=CC=C1NC=O)C(=O)O2916.3Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C=O)C1=CC=C(O)C=C1C(=O)CC(N)C(=O)O2785.3Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1NC=O3145.4Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1NC=O)C(=O)O3200.4Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(N(C=O)[Si](C)(C)C(C)(C)C)C(C(=O)CC(N)C(=O)O)=C13022.3Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O)=CC=C1NC=O)C(=O)O[Si](C)(C)C(C)(C)C3167.7Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC(O)=CC=C1N(C=O)[Si](C)(C)C(C)(C)C2971.3Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(CC(=O)C1=CC(O)=CC=C1NC=O)C(=O)O)[Si](C)(C)C(C)(C)C3284.1Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O)=CC=C1N(C=O)[Si](C)(C)C(C)(C)C)C(=O)O3039.3Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1NC=O)C(=O)O[Si](C)(C)C(C)(C)C3395.5Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1NC=O)C(=O)O[Si](C)(C)C(C)(C)C3199.2Standard non polar33892256
5-Hydroxy-N-formylkynurenine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1NC=O)C(=O)O[Si](C)(C)C(C)(C)C3339.7Standard polar33892256
5-Hydroxy-N-formylkynurenine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N(C=O)[Si](C)(C)C(C)(C)C3202.9Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N(C=O)[Si](C)(C)C(C)(C)C3133.7Standard non polar33892256
5-Hydroxy-N-formylkynurenine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N(C=O)[Si](C)(C)C(C)(C)C3382.4Standard polar33892256
5-Hydroxy-N-formylkynurenine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(NC=O)C(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13527.1Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(NC=O)C(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13266.2Standard non polar33892256
5-Hydroxy-N-formylkynurenine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(NC=O)C(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13429.1Standard polar33892256
5-Hydroxy-N-formylkynurenine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N(C=O)[Si](C)(C)C(C)(C)C)C(=O)O3247.9Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N(C=O)[Si](C)(C)C(C)(C)C)C(=O)O3201.7Standard non polar33892256
5-Hydroxy-N-formylkynurenine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N(C=O)[Si](C)(C)C(C)(C)C)C(=O)O3354.4Standard polar33892256
5-Hydroxy-N-formylkynurenine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O)=CC=C1NC=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3496.1Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O)=CC=C1NC=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3307.5Standard non polar33892256
5-Hydroxy-N-formylkynurenine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O)=CC=C1NC=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3355.8Standard polar33892256
5-Hydroxy-N-formylkynurenine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O)=CC=C1N(C=O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3183.0Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O)=CC=C1N(C=O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3186.8Standard non polar33892256
5-Hydroxy-N-formylkynurenine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O)=CC=C1N(C=O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3267.9Standard polar33892256
5-Hydroxy-N-formylkynurenine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(C=O)C1=CC=C(O)C=C1C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3377.6Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(C=O)C1=CC=C(O)C=C1C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3280.0Standard non polar33892256
5-Hydroxy-N-formylkynurenine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(C=O)C1=CC=C(O)C=C1C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3371.8Standard polar33892256
5-Hydroxy-N-formylkynurenine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1NC=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3736.0Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1NC=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3417.6Standard non polar33892256
5-Hydroxy-N-formylkynurenine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1NC=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3285.0Standard polar33892256
5-Hydroxy-N-formylkynurenine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N(C=O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3410.0Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N(C=O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3305.2Standard non polar33892256
5-Hydroxy-N-formylkynurenine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N(C=O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3208.2Standard polar33892256
5-Hydroxy-N-formylkynurenine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(N(C=O)[Si](C)(C)C(C)(C)C)C(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13601.3Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(N(C=O)[Si](C)(C)C(C)(C)C)C(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13412.5Standard non polar33892256
5-Hydroxy-N-formylkynurenine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(N(C=O)[Si](C)(C)C(C)(C)C)C(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C13276.9Standard polar33892256
5-Hydroxy-N-formylkynurenine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O)=CC=C1N(C=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3540.0Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O)=CC=C1N(C=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3434.3Standard non polar33892256
5-Hydroxy-N-formylkynurenine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O)=CC=C1N(C=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3229.2Standard polar33892256
5-Hydroxy-N-formylkynurenine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N(C=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3798.5Semi standard non polar33892256
5-Hydroxy-N-formylkynurenine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N(C=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3527.0Standard non polar33892256
5-Hydroxy-N-formylkynurenine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N(C=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3193.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-N-formylkynurenine GC-MS (Non-derivatized) - 70eV, Positivesplash10-03g3-6930000000-3311b36474c1596a69502017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-N-formylkynurenine GC-MS (2 TMS) - 70eV, Positivesplash10-03di-6943000000-3f2c0afb26906107face2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-N-formylkynurenine 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-Hydroxy-N-formylkynurenine 10V, Positive-QTOFsplash10-0a70-0290000000-b437a74ea548372439c12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-N-formylkynurenine 20V, Positive-QTOFsplash10-072i-2930000000-61aaa4ae433646bdf7212017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-N-formylkynurenine 40V, Positive-QTOFsplash10-01ri-1900000000-a7d341b29c5f6b98ce5f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-N-formylkynurenine 10V, Negative-QTOFsplash10-0uk9-0090000000-9263dc7987252b2807202017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-N-formylkynurenine 20V, Negative-QTOFsplash10-00di-5490000000-71350a32f06522a0c07a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-N-formylkynurenine 40V, Negative-QTOFsplash10-054o-9610000000-0edca97527513a85e26e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-N-formylkynurenine 10V, Negative-QTOFsplash10-0006-0950000000-cbeb50999add2bfae5fb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-N-formylkynurenine 20V, Negative-QTOFsplash10-0006-9630000000-00491776cc861c78ccf12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-N-formylkynurenine 40V, Negative-QTOFsplash10-0006-9600000000-1b9a13b0cd7af9beee8e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-N-formylkynurenine 10V, Positive-QTOFsplash10-0a70-0190000000-a78ea2eb1f4501b822692021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-N-formylkynurenine 20V, Positive-QTOFsplash10-0a4r-1980000000-16090db11385cc81ff702021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-N-formylkynurenine 40V, Positive-QTOFsplash10-0ab9-2900000000-78552006130b43ffdb452021-09-24Wishart 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
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 IDFDB023307
KNApSAcK IDNot Available
Chemspider ID389615
KEGG Compound IDC05648
BioCyc IDNot Available
BiGG ID46195
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440744
PDB IDNot Available
ChEBI ID2065
Food Biomarker OntologyNot Available
VMH ID5HOXNFKYN
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

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
5-Hydroxy-L-tryptophan + Oxygen → 5-Hydroxy-N-formylkynureninedetails
General function:
Involved in hydrolase activity
Specific function:
Catalyzes the hydrolysis of N-formyl-L-kynurenine to L-kynurenine, the second step in the kynurenine pathway of tryptophan degradation. Kynurenine may be further oxidized to nicotinic acid, NAD(H) and NADP(H). Required for elimination of toxic metabolites (By similarity).
Gene Name:
AFMID
Uniprot ID:
Q63HM1
Molecular weight:
33991.5
Reactions
5-Hydroxy-N-formylkynurenine + Water → 5-Hydroxykynurenine + Formic aciddetails
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
5-Hydroxy-L-tryptophan + Oxygen → 5-Hydroxy-N-formylkynureninedetails