Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-06 21:03:25 UTC
Update Date2021-09-14 15:45:18 UTC
HMDB IDHMDB0029028
Secondary Accession Numbers
  • HMDB29028
Metabolite Identification
Common NameProlyl-Tryptophan
DescriptionProlyl-Tryptophan is a dipeptide composed of proline and tryptophan. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.
Structure
Data?1582753367
Synonyms
ValueSource
L-Prolyl-L-tryptophanHMDB
p-W DipeptideHMDB
Pro-TRPHMDB
Proline tryptophan dipeptideHMDB
Proline-tryptophan dipeptideHMDB
ProlyltryptophanHMDB
PW DipeptideHMDB
2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(1H-indol-3-yl)propanoateHMDB
Chemical FormulaC16H19N3O3
Average Molecular Weight301.3404
Monoisotopic Molecular Weight301.142641489
IUPAC Name3-(1H-indol-3-yl)-2-[(pyrrolidin-2-yl)formamido]propanoic acid
Traditional Name3-(1H-indol-3-yl)-2-(pyrrolidin-2-ylformamido)propanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C1CCCN1
InChI Identifier
InChI=1S/C16H19N3O3/c20-15(13-6-3-7-17-13)19-14(16(21)22)8-10-9-18-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17-18H,3,6-8H2,(H,19,20)(H,21,22)
InChI KeyUEKYKRQIAQHOOZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • Proline or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • Benzenoid
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Pyrrolidine
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Monocarboxylic acid or derivatives
  • Secondary aliphatic amine
  • Carboxylic acid
  • Organoheterocyclic compound
  • Azacycle
  • Secondary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Amine
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic nitrogen 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 PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-1.35Extrapolated
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.44 g/LALOGPS
logP0.15ALOGPS
logP-1.4ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.85ChemAxon
pKa (Strongest Basic)9.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area94.22 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity81.07 m³·mol⁻¹ChemAxon
Polarizability31.65 ųChemAxon
Number of Rings3ChemAxon
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]+169.51631661259
DarkChem[M-H]-169.77131661259
DeepCCS[M-2H]-195.02930932474
DeepCCS[M+Na]+170.59430932474
AllCCS[M+H]+172.032859911
AllCCS[M+H-H2O]+168.632859911
AllCCS[M+NH4]+175.132859911
AllCCS[M+Na]+176.032859911
AllCCS[M-H]-173.332859911
AllCCS[M+Na-2H]-173.132859911
AllCCS[M+HCOO]-173.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Prolyl-TryptophanOC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C1CCCN14203.4Standard polar33892256
Prolyl-TryptophanOC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C1CCCN12662.9Standard non polar33892256
Prolyl-TryptophanOC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C1CCCN12983.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Prolyl-Tryptophan,1TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C1CCCN12886.5Semi standard non polar33892256
Prolyl-Tryptophan,1TMS,isomer #2C[Si](C)(C)N1C=C(CC(NC(=O)C2CCCN2)C(=O)O)C2=CC=CC=C212990.0Semi standard non polar33892256
Prolyl-Tryptophan,1TMS,isomer #3C[Si](C)(C)N(C(=O)C1CCCN1)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O2908.0Semi standard non polar33892256
Prolyl-Tryptophan,1TMS,isomer #4C[Si](C)(C)N1CCCC1C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O3001.4Semi standard non polar33892256
Prolyl-Tryptophan,2TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C1CCCN12941.6Semi standard non polar33892256
Prolyl-Tryptophan,2TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C1CCCN12716.6Standard non polar33892256
Prolyl-Tryptophan,2TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1CCCN1)[Si](C)(C)C2844.1Semi standard non polar33892256
Prolyl-Tryptophan,2TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1CCCN1)[Si](C)(C)C2789.4Standard non polar33892256
Prolyl-Tryptophan,2TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C1CCCN1[Si](C)(C)C2956.6Semi standard non polar33892256
Prolyl-Tryptophan,2TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C1CCCN1[Si](C)(C)C2797.2Standard non polar33892256
Prolyl-Tryptophan,2TMS,isomer #4C[Si](C)(C)N(C(=O)C1CCCN1)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O2935.0Semi standard non polar33892256
Prolyl-Tryptophan,2TMS,isomer #4C[Si](C)(C)N(C(=O)C1CCCN1)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O2843.3Standard non polar33892256
Prolyl-Tryptophan,2TMS,isomer #5C[Si](C)(C)N1CCCC1C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O3004.4Semi standard non polar33892256
Prolyl-Tryptophan,2TMS,isomer #5C[Si](C)(C)N1CCCC1C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O2870.3Standard non polar33892256
Prolyl-Tryptophan,2TMS,isomer #6C[Si](C)(C)N1CCCC1C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C2945.0Semi standard non polar33892256
Prolyl-Tryptophan,2TMS,isomer #6C[Si](C)(C)N1CCCC1C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C2858.2Standard non polar33892256
Prolyl-Tryptophan,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C1CCCN1)[Si](C)(C)C2896.9Semi standard non polar33892256
Prolyl-Tryptophan,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C1CCCN1)[Si](C)(C)C2853.4Standard non polar33892256
Prolyl-Tryptophan,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C1CCCN1[Si](C)(C)C2958.0Semi standard non polar33892256
Prolyl-Tryptophan,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)C1CCCN1[Si](C)(C)C2864.3Standard non polar33892256
Prolyl-Tryptophan,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C2942.0Semi standard non polar33892256
Prolyl-Tryptophan,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C2897.9Standard non polar33892256
Prolyl-Tryptophan,3TMS,isomer #4C[Si](C)(C)N1CCCC1C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C2953.5Semi standard non polar33892256
Prolyl-Tryptophan,3TMS,isomer #4C[Si](C)(C)N1CCCC1C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C2941.6Standard non polar33892256
Prolyl-Tryptophan,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C2970.8Semi standard non polar33892256
Prolyl-Tryptophan,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)C1CCCN1[Si](C)(C)C)[Si](C)(C)C2958.7Standard non polar33892256
Prolyl-Tryptophan,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C1CCCN13193.3Semi standard non polar33892256
Prolyl-Tryptophan,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C=C(CC(NC(=O)C2CCCN2)C(=O)O)C2=CC=CC=C213252.4Semi standard non polar33892256
Prolyl-Tryptophan,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1)C(CC1=C[NH]C2=CC=CC=C12)C(=O)O3186.0Semi standard non polar33892256
Prolyl-Tryptophan,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1CCCC1C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O3261.7Semi standard non polar33892256
Prolyl-Tryptophan,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C1CCCN13427.6Semi standard non polar33892256
Prolyl-Tryptophan,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C1CCCN13152.5Standard non polar33892256
Prolyl-Tryptophan,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C3401.6Semi standard non polar33892256
Prolyl-Tryptophan,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C3230.3Standard non polar33892256
Prolyl-Tryptophan,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C3466.3Semi standard non polar33892256
Prolyl-Tryptophan,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C3227.7Standard non polar33892256
Prolyl-Tryptophan,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O3408.3Semi standard non polar33892256
Prolyl-Tryptophan,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O3244.9Standard non polar33892256
Prolyl-Tryptophan,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N1CCCC1C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O3468.1Semi standard non polar33892256
Prolyl-Tryptophan,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N1CCCC1C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O3265.2Standard non polar33892256
Prolyl-Tryptophan,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1CCCC1C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C3444.4Semi standard non polar33892256
Prolyl-Tryptophan,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1CCCC1C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C3269.3Standard non polar33892256
Prolyl-Tryptophan,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C3536.7Semi standard non polar33892256
Prolyl-Tryptophan,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C3452.3Standard non polar33892256
Prolyl-Tryptophan,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C3598.0Semi standard non polar33892256
Prolyl-Tryptophan,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C3457.6Standard non polar33892256
Prolyl-Tryptophan,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3652.1Semi standard non polar33892256
Prolyl-Tryptophan,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=CC=C12)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3495.6Standard non polar33892256
Prolyl-Tryptophan,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1CCCC1C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C3636.8Semi standard non polar33892256
Prolyl-Tryptophan,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1CCCC1C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C3487.3Standard non polar33892256
Prolyl-Tryptophan,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3808.6Semi standard non polar33892256
Prolyl-Tryptophan,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)C1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3677.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Prolyl-Tryptophan GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9320000000-e6429606afe730788eb32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prolyl-Tryptophan GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9013000000-960f3ba8084effced8d52017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prolyl-Tryptophan 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 - Prolyl-Tryptophan 10V, Positive-QTOFsplash10-0zn9-7398000000-1ddb864531c3926e2c642017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prolyl-Tryptophan 20V, Positive-QTOFsplash10-05fr-9420000000-752666293df1f75c7dc12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prolyl-Tryptophan 40V, Positive-QTOFsplash10-00di-9300000000-c6f0ea575f64de93e1c12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prolyl-Tryptophan 10V, Negative-QTOFsplash10-0udi-0159000000-abd881e536c01849a3982017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prolyl-Tryptophan 20V, Negative-QTOFsplash10-0zmi-3962000000-3663f161f0f236552ed02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prolyl-Tryptophan 40V, Negative-QTOFsplash10-00xu-9610000000-76af7e4cd8875e3708f92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prolyl-Tryptophan 10V, Negative-QTOFsplash10-0udi-0009000000-1020bbb9dafdf21e6bbf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prolyl-Tryptophan 20V, Negative-QTOFsplash10-0uxr-4946000000-d2bca9f67999fa84b4bf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prolyl-Tryptophan 40V, Negative-QTOFsplash10-014i-4900000000-a4d26ed277000f4fa23b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prolyl-Tryptophan 10V, Positive-QTOFsplash10-0udi-1029000000-cce5c4495dde0cda3e002021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prolyl-Tryptophan 20V, Positive-QTOFsplash10-0kmu-2931000000-dc888376b0cf2bf7b2f22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prolyl-Tryptophan 40V, Positive-QTOFsplash10-00ec-9600000000-20cdfb55e37d2277008b2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer
details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112036
KNApSAcK IDNot Available
Chemspider ID16568369
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18218238
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. Rizza V, Bousquet E, Guerrera F, De Regis M: Regulation of cerebral kynurenine and 5-hydroxyindole pathways during tryptophan loading. Cephalalgia. 1983 Aug;3 Suppl 1:139-42. [PubMed:6604581 ]
  2. Domaradskii IV, Borunova SF, Fil'kova EV, Sitnikov BS, Levadnaia TB: [Intergeneric transmission of chromosomal genes with the aid of Pseudomonas aeruginosa RP factor]. Zh Mikrobiol Epidemiol Immunobiol. 1976 Nov;(11):59-64. [PubMed:827165 ]