Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-06 21:03:46 UTC
Update Date2021-09-14 15:45:27 UTC
HMDB IDHMDB0029118
Secondary Accession Numbers
  • HMDB29118
Metabolite Identification
Common NameTyrosyl-Valine
DescriptionTyrosyl-Valine is a dipeptide composed of tyrosine and valine. 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?1582753378
Synonyms
ValueSource
L-Tyrosyl-L-valineHMDB
Tyr-valHMDB
Tyrosine valine dipeptideHMDB
Tyrosine-valine dipeptideHMDB
TyrosylvalineHMDB
Y-V dipeptideHMDB
YV dipeptideHMDB
2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylbutanoateHMDB
Chemical FormulaC14H20N2O4
Average Molecular Weight280.3196
Monoisotopic Molecular Weight280.142307138
IUPAC Name2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylbutanoic acid
Traditional Name2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylbutanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)C(N=C(O)C(N)CC1=CC=C(O)C=C1)C(O)=O
InChI Identifier
InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)
InChI KeyOYOQKMOWUDVWCR-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
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Valine or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Aralkylamine
  • Benzenoid
  • Fatty acyl
  • Monocyclic benzene moiety
  • Fatty amide
  • Amino acid
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amine
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic oxide
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Primary amine
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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-1.14Extrapolated
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.06 g/LALOGPS
logP-1.3ALOGPS
logP-0.55ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.3ChemAxon
pKa (Strongest Basic)9.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.14 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity73.91 m³·mol⁻¹ChemAxon
Polarizability29.61 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]+167.99231661259
DarkChem[M-H]-165.10131661259
DeepCCS[M+H]+166.61930932474
DeepCCS[M-H]-164.26130932474
DeepCCS[M-2H]-197.14730932474
DeepCCS[M+Na]+172.71230932474
AllCCS[M+H]+165.832859911
AllCCS[M+H-H2O]+162.632859911
AllCCS[M+NH4]+168.832859911
AllCCS[M+Na]+169.732859911
AllCCS[M-H]-166.832859911
AllCCS[M+Na-2H]-167.232859911
AllCCS[M+HCOO]-167.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Tyrosyl-ValineCC(C)C(N=C(O)C(N)CC1=CC=C(O)C=C1)C(O)=O3746.8Standard polar33892256
Tyrosyl-ValineCC(C)C(N=C(O)C(N)CC1=CC=C(O)C=C1)C(O)=O2316.8Standard non polar33892256
Tyrosyl-ValineCC(C)C(N=C(O)C(N)CC1=CC=C(O)C=C1)C(O)=O2555.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Tyrosyl-Valine,1TMS,isomer #1CC(C)C(N=C(O[Si](C)(C)C)C(N)CC1=CC=C(O)C=C1)C(=O)O2486.2Semi standard non polar33892256
Tyrosyl-Valine,1TMS,isomer #2CC(C)C(N=C(O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O2565.4Semi standard non polar33892256
Tyrosyl-Valine,1TMS,isomer #3CC(C)C(N=C(O)C(N)CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C2539.5Semi standard non polar33892256
Tyrosyl-Valine,1TMS,isomer #4CC(C)C(N=C(O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)O2602.4Semi standard non polar33892256
Tyrosyl-Valine,2TMS,isomer #1CC(C)C(N=C(O[Si](C)(C)C)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O2476.3Semi standard non polar33892256
Tyrosyl-Valine,2TMS,isomer #2CC(C)C(N=C(O[Si](C)(C)C)C(N)CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C2367.4Semi standard non polar33892256
Tyrosyl-Valine,2TMS,isomer #3CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)O2422.3Semi standard non polar33892256
Tyrosyl-Valine,2TMS,isomer #4CC(C)C(N=C(O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C2494.6Semi standard non polar33892256
Tyrosyl-Valine,2TMS,isomer #5CC(C)C(N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O2563.7Semi standard non polar33892256
Tyrosyl-Valine,2TMS,isomer #6CC(C)C(N=C(O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C2513.4Semi standard non polar33892256
Tyrosyl-Valine,2TMS,isomer #7CC(C)C(N=C(O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2698.8Semi standard non polar33892256
Tyrosyl-Valine,3TMS,isomer #1CC(C)C(N=C(O[Si](C)(C)C)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C2437.9Semi standard non polar33892256
Tyrosyl-Valine,3TMS,isomer #2CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O2458.2Semi standard non polar33892256
Tyrosyl-Valine,3TMS,isomer #3CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C2381.3Semi standard non polar33892256
Tyrosyl-Valine,3TMS,isomer #4CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2596.3Semi standard non polar33892256
Tyrosyl-Valine,3TMS,isomer #5CC(C)C(N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C2510.9Semi standard non polar33892256
Tyrosyl-Valine,3TMS,isomer #6CC(C)C(N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2710.6Semi standard non polar33892256
Tyrosyl-Valine,3TMS,isomer #7CC(C)C(N=C(O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2621.1Semi standard non polar33892256
Tyrosyl-Valine,4TMS,isomer #1CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C2454.6Semi standard non polar33892256
Tyrosyl-Valine,4TMS,isomer #1CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C2358.7Standard non polar33892256
Tyrosyl-Valine,4TMS,isomer #2CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2648.0Semi standard non polar33892256
Tyrosyl-Valine,4TMS,isomer #2CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2459.8Standard non polar33892256
Tyrosyl-Valine,4TMS,isomer #3CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2562.3Semi standard non polar33892256
Tyrosyl-Valine,4TMS,isomer #3CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2496.0Standard non polar33892256
Tyrosyl-Valine,4TMS,isomer #4CC(C)C(N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2669.3Semi standard non polar33892256
Tyrosyl-Valine,4TMS,isomer #4CC(C)C(N=C(O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2477.3Standard non polar33892256
Tyrosyl-Valine,5TMS,isomer #1CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2635.8Semi standard non polar33892256
Tyrosyl-Valine,5TMS,isomer #1CC(C)C(N=C(O[Si](C)(C)C)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2494.0Standard non polar33892256
Tyrosyl-Valine,1TBDMS,isomer #1CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CC=C(O)C=C1)C(=O)O2742.0Semi standard non polar33892256
Tyrosyl-Valine,1TBDMS,isomer #2CC(C)C(N=C(O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O2796.1Semi standard non polar33892256
Tyrosyl-Valine,1TBDMS,isomer #3CC(C)C(N=C(O)C(N)CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C2765.5Semi standard non polar33892256
Tyrosyl-Valine,1TBDMS,isomer #4CC(C)C(N=C(O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O2806.7Semi standard non polar33892256
Tyrosyl-Valine,2TBDMS,isomer #1CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O2983.3Semi standard non polar33892256
Tyrosyl-Valine,2TBDMS,isomer #2CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C2854.5Semi standard non polar33892256
Tyrosyl-Valine,2TBDMS,isomer #3CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O2892.2Semi standard non polar33892256
Tyrosyl-Valine,2TBDMS,isomer #4CC(C)C(N=C(O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C2962.0Semi standard non polar33892256
Tyrosyl-Valine,2TBDMS,isomer #5CC(C)C(N=C(O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O3017.4Semi standard non polar33892256
Tyrosyl-Valine,2TBDMS,isomer #6CC(C)C(N=C(O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2932.6Semi standard non polar33892256
Tyrosyl-Valine,2TBDMS,isomer #7CC(C)C(N=C(O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3074.0Semi standard non polar33892256
Tyrosyl-Valine,3TBDMS,isomer #1CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C3133.1Semi standard non polar33892256
Tyrosyl-Valine,3TBDMS,isomer #2CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O3153.2Semi standard non polar33892256
Tyrosyl-Valine,3TBDMS,isomer #3CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3005.4Semi standard non polar33892256
Tyrosyl-Valine,3TBDMS,isomer #4CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3271.2Semi standard non polar33892256
Tyrosyl-Valine,3TBDMS,isomer #5CC(C)C(N=C(O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3174.8Semi standard non polar33892256
Tyrosyl-Valine,3TBDMS,isomer #6CC(C)C(N=C(O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3330.8Semi standard non polar33892256
Tyrosyl-Valine,3TBDMS,isomer #7CC(C)C(N=C(O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3245.7Semi standard non polar33892256
Tyrosyl-Valine,4TBDMS,isomer #1CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3293.0Semi standard non polar33892256
Tyrosyl-Valine,4TBDMS,isomer #1CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3014.5Standard non polar33892256
Tyrosyl-Valine,4TBDMS,isomer #2CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3562.7Semi standard non polar33892256
Tyrosyl-Valine,4TBDMS,isomer #2CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3091.5Standard non polar33892256
Tyrosyl-Valine,4TBDMS,isomer #3CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3420.4Semi standard non polar33892256
Tyrosyl-Valine,4TBDMS,isomer #3CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3142.3Standard non polar33892256
Tyrosyl-Valine,4TBDMS,isomer #4CC(C)C(N=C(O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3521.7Semi standard non polar33892256
Tyrosyl-Valine,4TBDMS,isomer #4CC(C)C(N=C(O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3176.3Standard non polar33892256
Tyrosyl-Valine,5TBDMS,isomer #1CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3773.3Semi standard non polar33892256
Tyrosyl-Valine,5TBDMS,isomer #1CC(C)C(N=C(O[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3295.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tyrosyl-Valine GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-3910000000-2c49ff74d4cc33d110e92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tyrosyl-Valine GC-MS (2 TMS) - 70eV, Positivesplash10-000i-4901000000-a8626383f097c2bcce392017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tyrosyl-Valine 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 - Tyrosyl-Valine 10V, Positive-QTOFsplash10-01q0-0590000000-88c2476fef75b7226f822017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrosyl-Valine 20V, Positive-QTOFsplash10-00ri-3920000000-3c7167a485bed33b9eae2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrosyl-Valine 40V, Positive-QTOFsplash10-0a4i-4900000000-9251e5397ab03d207f3f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrosyl-Valine 10V, Negative-QTOFsplash10-004i-0090000000-6c9d207324c8b15559302017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrosyl-Valine 20V, Negative-QTOFsplash10-02dr-2790000000-558cecd819fbb3024d312017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrosyl-Valine 40V, Negative-QTOFsplash10-01ba-7900000000-df0b7b936830787161002017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrosyl-Valine 10V, Positive-QTOFsplash10-00li-1970000000-f7c7f4260b193157978d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrosyl-Valine 20V, Positive-QTOFsplash10-05n0-0900000000-a307bbdc8bb70d2e88552021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrosyl-Valine 40V, Positive-QTOFsplash10-0ab9-5900000000-11eecc99a9a37434efe22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrosyl-Valine 10V, Negative-QTOFsplash10-01t9-0490000000-7e6738479d67e1477e0d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrosyl-Valine 20V, Negative-QTOFsplash10-03xr-1930000000-21201d0d41609993da452021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tyrosyl-Valine 40V, Negative-QTOFsplash10-0aov-9400000000-d561e9c496b179c25ac62021-09-22Wishart 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
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
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer
details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
  2. Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
  3. 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 IDFDB098232
KNApSAcK IDNot Available
Chemspider ID14526376
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14767562
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 ReferencesNot Available