Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-06 21:03:50 UTC
Update Date2021-09-14 15:45:33 UTC
HMDB IDHMDB0029139
Secondary Accession Numbers
  • HMDB29139
Metabolite Identification
Common NameValyltyrosine
DescriptionValyltyrosine is a dipeptide composed of valine and tyrosine. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.
Structure
Data?1582753380
Synonyms
ValueSource
L-Val-L-tyrChEBI
V-YChEBI
VYChEBI
L-Valyl-L-tyrosineHMDB
N-L-Valyl-L-tyrosineHMDB
N-ValyltyrosineHMDB
V-Y dipeptideHMDB
VY dipeptideHMDB
Val-tyrHMDB
Valine tyrosine dipeptideHMDB
Valine-tyrosine dipeptideHMDB
Valyl-tyrosineHMDB
ValyltyrosineChEBI
Chemical FormulaC14H20N2O4
Average Molecular Weight280.324
Monoisotopic Molecular Weight280.142307132
IUPAC Name(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoic acid
Traditional Name(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoic acid
CAS Registry Number3061-91-4
SMILES
CC(C)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
InChI Identifier
InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)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)/t11-,12-/m0/s1
InChI KeyVEYJKJORLPYVLO-RYUDHWBXSA-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 or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-l-alpha-amino acid
  • Valine or derivatives
  • Alpha-amino acid amide
  • 3-phenylpropanoic-acid
  • Amphetamine or derivatives
  • Alpha-amino acid or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Amino acid or derivatives
  • Carboxamide group
  • Carboxylic acid salt
  • Amino acid
  • Secondary carboxylic acid amide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic salt
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Amine
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organic zwitterion
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Primary amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility2.02 g/LALOGPS
logP-1.7ALOGPS
logP-1.1ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)3.61ChemAxon
pKa (Strongest Basic)8.47ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area112.65 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity73.39 m³·mol⁻¹ChemAxon
Polarizability28.53 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
DeepCCS[M+H]+168.57830932474
DeepCCS[M-H]-166.2230932474
DeepCCS[M-2H]-199.71130932474
DeepCCS[M+Na]+174.93930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ValyltyrosineCC(C)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O3820.6Standard polar33892256
ValyltyrosineCC(C)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O2363.0Standard non polar33892256
ValyltyrosineCC(C)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O2576.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Valyltyrosine,1TMS,isomer #1CC(C)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O2483.1Semi standard non polar33892256
Valyltyrosine,1TMS,isomer #2CC(C)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C2434.1Semi standard non polar33892256
Valyltyrosine,1TMS,isomer #3CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O2504.0Semi standard non polar33892256
Valyltyrosine,1TMS,isomer #4CC(C)[C@H](N)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C2432.2Semi standard non polar33892256
Valyltyrosine,2TMS,isomer #1CC(C)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C2438.7Semi standard non polar33892256
Valyltyrosine,2TMS,isomer #2CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O2492.8Semi standard non polar33892256
Valyltyrosine,2TMS,isomer #3CC(C)[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C2464.9Semi standard non polar33892256
Valyltyrosine,2TMS,isomer #4CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C2441.9Semi standard non polar33892256
Valyltyrosine,2TMS,isomer #5CC(C)[C@H](N)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C2375.6Semi standard non polar33892256
Valyltyrosine,2TMS,isomer #6CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2630.7Semi standard non polar33892256
Valyltyrosine,2TMS,isomer #7CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C2444.2Semi standard non polar33892256
Valyltyrosine,3TMS,isomer #1CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C2486.1Semi standard non polar33892256
Valyltyrosine,3TMS,isomer #1CC(C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C2410.8Standard non polar33892256
Valyltyrosine,3TMS,isomer #2CC(C)[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C2442.5Semi standard non polar33892256
Valyltyrosine,3TMS,isomer #2CC(C)[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C2470.2Standard non polar33892256
Valyltyrosine,3TMS,isomer #3CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2607.3Semi standard non polar33892256
Valyltyrosine,3TMS,isomer #3CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2495.5Standard non polar33892256
Valyltyrosine,3TMS,isomer #4CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C2477.2Semi standard non polar33892256
Valyltyrosine,3TMS,isomer #4CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C2449.5Standard non polar33892256
Valyltyrosine,3TMS,isomer #5CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2557.0Semi standard non polar33892256
Valyltyrosine,3TMS,isomer #5CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2558.3Standard non polar33892256
Valyltyrosine,3TMS,isomer #6CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C2403.2Semi standard non polar33892256
Valyltyrosine,3TMS,isomer #6CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C2471.6Standard non polar33892256
Valyltyrosine,3TMS,isomer #7CC(C)[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2570.3Semi standard non polar33892256
Valyltyrosine,3TMS,isomer #7CC(C)[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2614.3Standard non polar33892256
Valyltyrosine,4TMS,isomer #1CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2602.4Semi standard non polar33892256
Valyltyrosine,4TMS,isomer #1CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2538.7Standard non polar33892256
Valyltyrosine,4TMS,isomer #2CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C2474.2Semi standard non polar33892256
Valyltyrosine,4TMS,isomer #2CC(C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C2463.0Standard non polar33892256
Valyltyrosine,4TMS,isomer #3CC(C)[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2619.0Semi standard non polar33892256
Valyltyrosine,4TMS,isomer #3CC(C)[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2604.8Standard non polar33892256
Valyltyrosine,4TMS,isomer #4CC(C)[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2571.5Semi standard non polar33892256
Valyltyrosine,4TMS,isomer #4CC(C)[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2643.3Standard non polar33892256
Valyltyrosine,5TMS,isomer #1CC(C)[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2679.6Semi standard non polar33892256
Valyltyrosine,5TMS,isomer #1CC(C)[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2622.6Standard non polar33892256
Valyltyrosine,1TBDMS,isomer #1CC(C)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O2740.6Semi standard non polar33892256
Valyltyrosine,1TBDMS,isomer #2CC(C)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C2688.5Semi standard non polar33892256
Valyltyrosine,1TBDMS,isomer #3CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O2727.7Semi standard non polar33892256
Valyltyrosine,1TBDMS,isomer #4CC(C)[C@H](N)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C2704.1Semi standard non polar33892256
Valyltyrosine,2TBDMS,isomer #1CC(C)[C@H](N)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C2939.4Semi standard non polar33892256
Valyltyrosine,2TBDMS,isomer #2CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O2986.8Semi standard non polar33892256
Valyltyrosine,2TBDMS,isomer #3CC(C)[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C2971.2Semi standard non polar33892256
Valyltyrosine,2TBDMS,isomer #4CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C2886.0Semi standard non polar33892256
Valyltyrosine,2TBDMS,isomer #5CC(C)[C@H](N)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2874.2Semi standard non polar33892256
Valyltyrosine,2TBDMS,isomer #6CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3065.0Semi standard non polar33892256
Valyltyrosine,2TBDMS,isomer #7CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C2910.8Semi standard non polar33892256
Valyltyrosine,3TBDMS,isomer #1CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C3173.2Semi standard non polar33892256
Valyltyrosine,3TBDMS,isomer #1CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C2978.6Standard non polar33892256
Valyltyrosine,3TBDMS,isomer #2CC(C)[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3146.7Semi standard non polar33892256
Valyltyrosine,3TBDMS,isomer #2CC(C)[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3046.1Standard non polar33892256
Valyltyrosine,3TBDMS,isomer #3CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3372.2Semi standard non polar33892256
Valyltyrosine,3TBDMS,isomer #3CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3029.3Standard non polar33892256
Valyltyrosine,3TBDMS,isomer #4CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C3219.4Semi standard non polar33892256
Valyltyrosine,3TBDMS,isomer #4CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C2990.9Standard non polar33892256
Valyltyrosine,3TBDMS,isomer #5CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3248.9Semi standard non polar33892256
Valyltyrosine,3TBDMS,isomer #5CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3085.3Standard non polar33892256
Valyltyrosine,3TBDMS,isomer #6CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3078.3Semi standard non polar33892256
Valyltyrosine,3TBDMS,isomer #6CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3039.0Standard non polar33892256
Valyltyrosine,3TBDMS,isomer #7CC(C)[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3269.1Semi standard non polar33892256
Valyltyrosine,3TBDMS,isomer #7CC(C)[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3128.2Standard non polar33892256
Valyltyrosine,4TBDMS,isomer #1CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3567.7Semi standard non polar33892256
Valyltyrosine,4TBDMS,isomer #1CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3218.7Standard non polar33892256
Valyltyrosine,4TBDMS,isomer #2CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3387.6Semi standard non polar33892256
Valyltyrosine,4TBDMS,isomer #2CC(C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3181.0Standard non polar33892256
Valyltyrosine,4TBDMS,isomer #3CC(C)[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3566.4Semi standard non polar33892256
Valyltyrosine,4TBDMS,isomer #3CC(C)[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3264.7Standard non polar33892256
Valyltyrosine,4TBDMS,isomer #4CC(C)[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3454.5Semi standard non polar33892256
Valyltyrosine,4TBDMS,isomer #4CC(C)[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3327.3Standard non polar33892256
Valyltyrosine,5TBDMS,isomer #1CC(C)[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3787.0Semi standard non polar33892256
Valyltyrosine,5TBDMS,isomer #1CC(C)[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3468.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Valyltyrosine 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 - Valyltyrosine 10V, Negative-QTOFsplash10-0059-0970000000-18b119878d47b62bbe1c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valyltyrosine 20V, Negative-QTOFsplash10-02ai-4900000000-aa1dc48bb55259ae11402021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valyltyrosine 40V, Negative-QTOFsplash10-006x-9800000000-26527a62b5348de762372021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valyltyrosine 10V, Positive-QTOFsplash10-001i-1390000000-1aeddaa47cf0f6774b832021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valyltyrosine 20V, Positive-QTOFsplash10-059i-9700000000-837e5c96910d6603c5c82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valyltyrosine 40V, Positive-QTOFsplash10-0a4i-9700000000-6aa3f9f3327b244b5acd2021-09-22Wishart 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
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 IDFDB112140
KNApSAcK IDNot Available
Chemspider ID5373134
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7009554
PDB IDNot Available
ChEBI ID73703
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