Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-06 21:03:04 UTC
Update Date2021-09-14 15:45:52 UTC
HMDB IDHMDB0028941
Secondary Accession Numbers
  • HMDB28941
Metabolite Identification
Common NameLeucyl-Tyrosine
DescriptionLeucyl-Tyrosine is a dipeptide composed of leucine and tyrosine. 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?1582753357
Synonyms
ValueSource
L-Leucyl-L-tyrosineHMDB
L-Y dipeptideHMDB
Leu-tyrHMDB
Leucine tyrosine dipeptideHMDB
Leucine-tyrosine dipeptideHMDB
LeucyltyrosineHMDB
LY dipeptideHMDB
Leucyltyrosine, (D-tyr,D-leu)-isomerHMDB
Leucyltyrosine, (L-tyr,D-leu)-isomerHMDB
Leucyltyrosine, (D-tyr,L-leu)-isomerHMDB
2-[(2-Amino-1-hydroxy-4-methylpentylidene)amino]-3-(4-hydroxyphenyl)propanoateHMDB
Chemical FormulaC15H22N2O4
Average Molecular Weight294.3462
Monoisotopic Molecular Weight294.157957202
IUPAC Name2-(2-amino-4-methylpentanamido)-3-(4-hydroxyphenyl)propanoic acid
Traditional Nameleu-tyr
CAS Registry NumberNot Available
SMILES
CC(C)CC(N)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O
InChI Identifier
InChI=1S/C15H22N2O4/c1-9(2)7-12(16)14(19)17-13(15(20)21)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)
InChI KeyLHSGPCFBGJHPCY-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
  • Leucine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • 3-phenylpropanoic-acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • N-acyl-amine
  • Fatty acyl
  • Benzenoid
  • Fatty amide
  • Monocyclic benzene moiety
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Amine
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Primary amine
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-0.77Extrapolated
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.96 g/LALOGPS
logP-1.3ALOGPS
logP-0.77ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)3.67ChemAxon
pKa (Strongest Basic)8.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area112.65 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity78.07 m³·mol⁻¹ChemAxon
Polarizability31.58 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]+169.94131661259
DarkChem[M-H]-167.61731661259
DeepCCS[M+H]+176.8530932474
DeepCCS[M-H]-174.49230932474
DeepCCS[M-2H]-207.37730932474
DeepCCS[M+Na]+182.94330932474
AllCCS[M+H]+170.232859911
AllCCS[M+H-H2O]+167.232859911
AllCCS[M+NH4]+173.132859911
AllCCS[M+Na]+173.932859911
AllCCS[M-H]-170.832859911
AllCCS[M+Na-2H]-171.332859911
AllCCS[M+HCOO]-172.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Leucyl-TyrosineCC(C)CC(N)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O3742.2Standard polar33892256
Leucyl-TyrosineCC(C)CC(N)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O2341.5Standard non polar33892256
Leucyl-TyrosineCC(C)CC(N)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O2632.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Leucyl-Tyrosine,1TMS,isomer #1CC(C)CC(N)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O2554.6Semi standard non polar33892256
Leucyl-Tyrosine,1TMS,isomer #2CC(C)CC(N)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C2514.1Semi standard non polar33892256
Leucyl-Tyrosine,1TMS,isomer #3CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O2573.0Semi standard non polar33892256
Leucyl-Tyrosine,1TMS,isomer #4CC(C)CC(N)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C2524.9Semi standard non polar33892256
Leucyl-Tyrosine,2TMS,isomer #1CC(C)CC(N)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C2533.0Semi standard non polar33892256
Leucyl-Tyrosine,2TMS,isomer #2CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O2585.1Semi standard non polar33892256
Leucyl-Tyrosine,2TMS,isomer #3CC(C)CC(N)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C2545.0Semi standard non polar33892256
Leucyl-Tyrosine,2TMS,isomer #4CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C2515.7Semi standard non polar33892256
Leucyl-Tyrosine,2TMS,isomer #5CC(C)CC(N)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C2441.3Semi standard non polar33892256
Leucyl-Tyrosine,2TMS,isomer #6CC(C)CC(C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2736.3Semi standard non polar33892256
Leucyl-Tyrosine,2TMS,isomer #7CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C2530.9Semi standard non polar33892256
Leucyl-Tyrosine,3TMS,isomer #1CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C2551.6Semi standard non polar33892256
Leucyl-Tyrosine,3TMS,isomer #1CC(C)CC(N[Si](C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C2483.0Standard non polar33892256
Leucyl-Tyrosine,3TMS,isomer #2CC(C)CC(N)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C2515.3Semi standard non polar33892256
Leucyl-Tyrosine,3TMS,isomer #2CC(C)CC(N)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C2497.0Standard non polar33892256
Leucyl-Tyrosine,3TMS,isomer #3CC(C)CC(C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2741.8Semi standard non polar33892256
Leucyl-Tyrosine,3TMS,isomer #3CC(C)CC(C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2583.2Standard non polar33892256
Leucyl-Tyrosine,3TMS,isomer #4CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C2564.9Semi standard non polar33892256
Leucyl-Tyrosine,3TMS,isomer #4CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C2543.6Standard non polar33892256
Leucyl-Tyrosine,3TMS,isomer #5CC(C)CC(C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2641.4Semi standard non polar33892256
Leucyl-Tyrosine,3TMS,isomer #5CC(C)CC(C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2622.2Standard non polar33892256
Leucyl-Tyrosine,3TMS,isomer #6CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C2457.7Semi standard non polar33892256
Leucyl-Tyrosine,3TMS,isomer #6CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C2561.6Standard non polar33892256
Leucyl-Tyrosine,3TMS,isomer #7CC(C)CC(C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2683.6Semi standard non polar33892256
Leucyl-Tyrosine,3TMS,isomer #7CC(C)CC(C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2674.5Standard non polar33892256
Leucyl-Tyrosine,4TMS,isomer #1CC(C)CC(C(=O)NC(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)C2668.1Semi standard non polar33892256
Leucyl-Tyrosine,4TMS,isomer #1CC(C)CC(C(=O)NC(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)C2627.4Standard non polar33892256
Leucyl-Tyrosine,4TMS,isomer #2CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C2544.9Semi standard non polar33892256
Leucyl-Tyrosine,4TMS,isomer #2CC(C)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C2566.3Standard non polar33892256
Leucyl-Tyrosine,4TMS,isomer #3CC(C)CC(C(=O)N(C(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)C2724.5Semi standard non polar33892256
Leucyl-Tyrosine,4TMS,isomer #3CC(C)CC(C(=O)N(C(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)C2675.2Standard non polar33892256
Leucyl-Tyrosine,4TMS,isomer #4CC(C)CC(C(=O)N(C(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)C2656.4Semi standard non polar33892256
Leucyl-Tyrosine,4TMS,isomer #4CC(C)CC(C(=O)N(C(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)C2705.3Standard non polar33892256
Leucyl-Tyrosine,5TMS,isomer #1CC(C)CC(C(=O)N(C(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)C2739.9Semi standard non polar33892256
Leucyl-Tyrosine,5TMS,isomer #1CC(C)CC(C(=O)N(C(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)C2710.3Standard non polar33892256
Leucyl-Tyrosine,1TBDMS,isomer #1CC(C)CC(N)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O2836.8Semi standard non polar33892256
Leucyl-Tyrosine,1TBDMS,isomer #2CC(C)CC(N)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C2802.6Semi standard non polar33892256
Leucyl-Tyrosine,1TBDMS,isomer #3CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O2820.8Semi standard non polar33892256
Leucyl-Tyrosine,1TBDMS,isomer #4CC(C)CC(N)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C2801.2Semi standard non polar33892256
Leucyl-Tyrosine,2TBDMS,isomer #1CC(C)CC(N)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C3063.9Semi standard non polar33892256
Leucyl-Tyrosine,2TBDMS,isomer #2CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O3120.5Semi standard non polar33892256
Leucyl-Tyrosine,2TBDMS,isomer #3CC(C)CC(N)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C3069.0Semi standard non polar33892256
Leucyl-Tyrosine,2TBDMS,isomer #4CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C3009.3Semi standard non polar33892256
Leucyl-Tyrosine,2TBDMS,isomer #5CC(C)CC(N)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2976.6Semi standard non polar33892256
Leucyl-Tyrosine,2TBDMS,isomer #6CC(C)CC(C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3160.7Semi standard non polar33892256
Leucyl-Tyrosine,2TBDMS,isomer #7CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C3043.6Semi standard non polar33892256
Leucyl-Tyrosine,3TBDMS,isomer #1CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C3286.6Semi standard non polar33892256
Leucyl-Tyrosine,3TBDMS,isomer #1CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C3048.6Standard non polar33892256
Leucyl-Tyrosine,3TBDMS,isomer #2CC(C)CC(N)C(=O)N(C(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)C3280.2Semi standard non polar33892256
Leucyl-Tyrosine,3TBDMS,isomer #2CC(C)CC(N)C(=O)N(C(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)C3040.9Standard non polar33892256
Leucyl-Tyrosine,3TBDMS,isomer #3CC(C)CC(C(=O)NC(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)C3474.1Semi standard non polar33892256
Leucyl-Tyrosine,3TBDMS,isomer #3CC(C)CC(C(=O)NC(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)C3110.2Standard non polar33892256
Leucyl-Tyrosine,3TBDMS,isomer #4CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C3339.8Semi standard non polar33892256
Leucyl-Tyrosine,3TBDMS,isomer #4CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C3076.7Standard non polar33892256
Leucyl-Tyrosine,3TBDMS,isomer #5CC(C)CC(C(=O)NC(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)C3345.0Semi standard non polar33892256
Leucyl-Tyrosine,3TBDMS,isomer #5CC(C)CC(C(=O)NC(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)C3142.8Standard non polar33892256
Leucyl-Tyrosine,3TBDMS,isomer #6CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3184.1Semi standard non polar33892256
Leucyl-Tyrosine,3TBDMS,isomer #6CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3113.9Standard non polar33892256
Leucyl-Tyrosine,3TBDMS,isomer #7CC(C)CC(C(=O)N(C(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)C3393.9Semi standard non polar33892256
Leucyl-Tyrosine,3TBDMS,isomer #7CC(C)CC(C(=O)N(C(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)C3171.2Standard non polar33892256
Leucyl-Tyrosine,4TBDMS,isomer #1CC(C)CC(C(=O)NC(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)C3649.3Semi standard non polar33892256
Leucyl-Tyrosine,4TBDMS,isomer #1CC(C)CC(C(=O)NC(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)C3312.1Standard non polar33892256
Leucyl-Tyrosine,4TBDMS,isomer #2CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(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)C3494.6Semi standard non polar33892256
Leucyl-Tyrosine,4TBDMS,isomer #2CC(C)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(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)C3272.2Standard non polar33892256
Leucyl-Tyrosine,4TBDMS,isomer #3CC(C)CC(C(=O)N(C(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)C3701.4Semi standard non polar33892256
Leucyl-Tyrosine,4TBDMS,isomer #3CC(C)CC(C(=O)N(C(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)C3330.3Standard non polar33892256
Leucyl-Tyrosine,4TBDMS,isomer #4CC(C)CC(C(=O)N(C(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)C3562.8Semi standard non polar33892256
Leucyl-Tyrosine,4TBDMS,isomer #4CC(C)CC(C(=O)N(C(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)C3381.5Standard non polar33892256
Leucyl-Tyrosine,5TBDMS,isomer #1CC(C)CC(C(=O)N(C(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)C3891.6Semi standard non polar33892256
Leucyl-Tyrosine,5TBDMS,isomer #1CC(C)CC(C(=O)N(C(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)C3542.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Leucyl-Tyrosine GC-MS (Non-derivatized) - 70eV, Positivesplash10-053l-9620000000-ac13a6cc7d522cf0664e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leucyl-Tyrosine GC-MS (2 TMS) - 70eV, Positivesplash10-0ac3-8943100000-6bfea53dd29de6fc2d412017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Leucyl-Tyrosine 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 - Leucyl-Tyrosine 10V, Positive-QTOFsplash10-002k-3490000000-9dcfe7e87d79d16084612017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Tyrosine 20V, Positive-QTOFsplash10-00kr-9620000000-ea324ce47cd2fea8eaf62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Tyrosine 40V, Positive-QTOFsplash10-0aor-9200000000-64a030ac28b33b7fe8a02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Tyrosine 10V, Negative-QTOFsplash10-0006-0290000000-7b609f0a0549076cca142017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Tyrosine 20V, Negative-QTOFsplash10-01u4-1950000000-6d112859fee71030480f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Tyrosine 40V, Negative-QTOFsplash10-01x3-6900000000-f5f7234477c881dad7b92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Tyrosine 10V, Negative-QTOFsplash10-0006-0590000000-f65e829c76810782f9482021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Tyrosine 20V, Negative-QTOFsplash10-01x3-4900000000-52bfd8652c2bff6d3a952021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Tyrosine 40V, Negative-QTOFsplash10-0006-8900000000-17d404cd7dc99b5a06182021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Tyrosine 10V, Positive-QTOFsplash10-0002-3290000000-c4ee2238126f5f09476e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Tyrosine 20V, Positive-QTOFsplash10-014r-9410000000-ade837d201d09af8595e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Leucyl-Tyrosine 40V, Positive-QTOFsplash10-00kf-9300000000-7d7173e9514122310f662021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H 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)BothColorectal Cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal 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 IDFDB111964
KNApSAcK IDNot Available
Chemspider ID240420
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound273262
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. Rajendran VM, Berteloot A, Ishikawa Y, Khan AH, Ramaswamy K: Transport of carnosine by mouse intestinal brush-border membrane vesicles. Biochim Biophys Acta. 1984 Dec 19;778(3):443-8. [PubMed:6439246 ]
  2. Kapitannikov IuV, Iavashev LP, Ginodman LM, Antonov VK: [Mechanism of oxygen exchange in the amide group of substrates during their hydrolysis catalyzed by leucine aminopeptidase and pepsin]. Bioorg Khim. 1983 Feb;9(2):228-31. [PubMed:6435638 ]
  3. Bradford HN, Schmaier AH, Colman RW: Kinetics of inhibition of platelet calpain II by human kininogens. Biochem J. 1990 Aug 15;270(1):83-90. [PubMed:2396995 ]
  4. Fonseca C, Domingues MR, Simoes C, Amado F, Domingues P: Reactivity of Tyr-Leu and Leu-Tyr dipeptides: identification of oxidation products by liquid chromatography-tandem mass spectrometry. J Mass Spectrom. 2009 May;44(5):681-93. doi: 10.1002/jms.1543. [PubMed:19125397 ]
  5. Szyk A, Maurizi MR: Crystal structure at 1.9A of E. coli ClpP with a peptide covalently bound at the active site. J Struct Biol. 2006 Oct;156(1):165-74. Epub 2006 Apr 21. [PubMed:16682229 ]
  6. Waters SP, Noble ER, Dalling MJ: Intracellular Localization of Peptide Hydrolases in Wheat (Triticum aestivum L.) Leaves. Plant Physiol. 1982 Mar;69(3):575-9. [PubMed:16662252 ]