Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-06 21:02:59 UTC
Update Date2021-09-14 15:43:53 UTC
HMDB IDHMDB0028919
Secondary Accession Numbers
  • HMDB28919
Metabolite Identification
Common NameIsoleucyl-Tyrosine
DescriptionIsoleucyl-Tyrosine is a dipeptide composed of isoleucine 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?1582753355
Synonyms
ValueSource
I-y dipeptideHMDB
Ile-tyrHMDB
Isoleucine tyrosine dipeptideHMDB
Isoleucine-tyrosine dipeptideHMDB
IsoleucyltyrosineHMDB
IY dipeptideHMDB
L-Isoleucyl-L-tyrosineHMDB
2-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]-3-(4-hydroxyphenyl)propanoateHMDB
Isoleucyl-tyrosineMeSH
Chemical FormulaC15H22N2O4
Average Molecular Weight294.3462
Monoisotopic Molecular Weight294.157957202
IUPAC Name2-(2-amino-3-methylpentanamido)-3-(4-hydroxyphenyl)propanoic acid
Traditional Name2-(2-amino-3-methylpentanamido)-3-(4-hydroxyphenyl)propanoic acid
CAS Registry NumberNot Available
SMILES
CCC(C)C(N)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O
InChI Identifier
InChI=1S/C15H22N2O4/c1-3-9(2)13(16)14(19)17-12(15(20)21)8-10-4-6-11(18)7-5-10/h4-7,9,12-13,18H,3,8,16H2,1-2H3,(H,17,19)(H,20,21)
InChI KeyMUFXDFWAJSPHIQ-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
  • Isoleucine 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
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-0.69Extrapolated
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.14 g/LALOGPS
logP-1.1ALOGPS
logP-0.69ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)3.67ChemAxon
pKa (Strongest Basic)8.47ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area112.65 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity77.99 m³·mol⁻¹ChemAxon
Polarizability31.32 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]+171.19731661259
DarkChem[M-H]-169.00631661259
DeepCCS[M+H]+172.02430932474
DeepCCS[M-H]-169.66630932474
DeepCCS[M-2H]-202.55230932474
DeepCCS[M+Na]+178.11730932474
AllCCS[M+H]+170.632859911
AllCCS[M+H-H2O]+167.532859911
AllCCS[M+NH4]+173.532859911
AllCCS[M+Na]+174.332859911
AllCCS[M-H]-170.832859911
AllCCS[M+Na-2H]-171.332859911
AllCCS[M+HCOO]-171.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Isoleucyl-TyrosineCCC(C)C(N)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O3806.5Standard polar33892256
Isoleucyl-TyrosineCCC(C)C(N)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O2371.3Standard non polar33892256
Isoleucyl-TyrosineCCC(C)C(N)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O2637.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Isoleucyl-Tyrosine,1TMS,isomer #1CCC(C)C(N)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O2597.0Semi standard non polar33892256
Isoleucyl-Tyrosine,1TMS,isomer #2CCC(C)C(N)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C2551.0Semi standard non polar33892256
Isoleucyl-Tyrosine,1TMS,isomer #3CCC(C)C(N[Si](C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O2607.4Semi standard non polar33892256
Isoleucyl-Tyrosine,1TMS,isomer #4CCC(C)C(N)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C2561.8Semi standard non polar33892256
Isoleucyl-Tyrosine,2TMS,isomer #1CCC(C)C(N)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C2561.5Semi standard non polar33892256
Isoleucyl-Tyrosine,2TMS,isomer #2CCC(C)C(N[Si](C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O2618.8Semi standard non polar33892256
Isoleucyl-Tyrosine,2TMS,isomer #3CCC(C)C(N)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C2574.6Semi standard non polar33892256
Isoleucyl-Tyrosine,2TMS,isomer #4CCC(C)C(N[Si](C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C2544.5Semi standard non polar33892256
Isoleucyl-Tyrosine,2TMS,isomer #5CCC(C)C(N)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C2485.2Semi standard non polar33892256
Isoleucyl-Tyrosine,2TMS,isomer #6CCC(C)C(C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2731.9Semi standard non polar33892256
Isoleucyl-Tyrosine,2TMS,isomer #7CCC(C)C(N[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C2561.3Semi standard non polar33892256
Isoleucyl-Tyrosine,3TMS,isomer #1CCC(C)C(N[Si](C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C2580.5Semi standard non polar33892256
Isoleucyl-Tyrosine,3TMS,isomer #1CCC(C)C(N[Si](C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C2475.9Standard non polar33892256
Isoleucyl-Tyrosine,3TMS,isomer #2CCC(C)C(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)C2547.0Semi standard non polar33892256
Isoleucyl-Tyrosine,3TMS,isomer #2CCC(C)C(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)C2525.7Standard non polar33892256
Isoleucyl-Tyrosine,3TMS,isomer #3CCC(C)C(C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2773.4Semi standard non polar33892256
Isoleucyl-Tyrosine,3TMS,isomer #3CCC(C)C(C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2559.6Standard non polar33892256
Isoleucyl-Tyrosine,3TMS,isomer #4CCC(C)C(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)C2592.7Semi standard non polar33892256
Isoleucyl-Tyrosine,3TMS,isomer #4CCC(C)C(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)C2534.0Standard non polar33892256
Isoleucyl-Tyrosine,3TMS,isomer #5CCC(C)C(C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2656.4Semi standard non polar33892256
Isoleucyl-Tyrosine,3TMS,isomer #5CCC(C)C(C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2604.2Standard non polar33892256
Isoleucyl-Tyrosine,3TMS,isomer #6CCC(C)C(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)C2496.1Semi standard non polar33892256
Isoleucyl-Tyrosine,3TMS,isomer #6CCC(C)C(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)C2543.0Standard non polar33892256
Isoleucyl-Tyrosine,3TMS,isomer #7CCC(C)C(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)C2692.2Semi standard non polar33892256
Isoleucyl-Tyrosine,3TMS,isomer #7CCC(C)C(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)C2665.0Standard non polar33892256
Isoleucyl-Tyrosine,4TMS,isomer #1CCC(C)C(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)C2715.8Semi standard non polar33892256
Isoleucyl-Tyrosine,4TMS,isomer #1CCC(C)C(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)C2598.8Standard non polar33892256
Isoleucyl-Tyrosine,4TMS,isomer #2CCC(C)C(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)C2572.9Semi standard non polar33892256
Isoleucyl-Tyrosine,4TMS,isomer #2CCC(C)C(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)C2541.5Standard non polar33892256
Isoleucyl-Tyrosine,4TMS,isomer #3CCC(C)C(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)C2762.7Semi standard non polar33892256
Isoleucyl-Tyrosine,4TMS,isomer #3CCC(C)C(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)C2651.4Standard non polar33892256
Isoleucyl-Tyrosine,4TMS,isomer #4CCC(C)C(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)C2682.9Semi standard non polar33892256
Isoleucyl-Tyrosine,4TMS,isomer #4CCC(C)C(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)C2685.2Standard non polar33892256
Isoleucyl-Tyrosine,5TMS,isomer #1CCC(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)C)N([Si](C)(C)C)[Si](C)(C)C2780.0Semi standard non polar33892256
Isoleucyl-Tyrosine,5TMS,isomer #1CCC(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)C)N([Si](C)(C)C)[Si](C)(C)C2676.6Standard non polar33892256
Isoleucyl-Tyrosine,1TBDMS,isomer #1CCC(C)C(N)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O2886.5Semi standard non polar33892256
Isoleucyl-Tyrosine,1TBDMS,isomer #2CCC(C)C(N)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C2839.1Semi standard non polar33892256
Isoleucyl-Tyrosine,1TBDMS,isomer #3CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O2858.2Semi standard non polar33892256
Isoleucyl-Tyrosine,1TBDMS,isomer #4CCC(C)C(N)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C2841.4Semi standard non polar33892256
Isoleucyl-Tyrosine,2TBDMS,isomer #1CCC(C)C(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)C3092.5Semi standard non polar33892256
Isoleucyl-Tyrosine,2TBDMS,isomer #2CCC(C)C(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)O3151.9Semi standard non polar33892256
Isoleucyl-Tyrosine,2TBDMS,isomer #3CCC(C)C(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)C3099.5Semi standard non polar33892256
Isoleucyl-Tyrosine,2TBDMS,isomer #4CCC(C)C(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)C3037.6Semi standard non polar33892256
Isoleucyl-Tyrosine,2TBDMS,isomer #5CCC(C)C(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)C3004.4Semi standard non polar33892256
Isoleucyl-Tyrosine,2TBDMS,isomer #6CCC(C)C(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)C3186.0Semi standard non polar33892256
Isoleucyl-Tyrosine,2TBDMS,isomer #7CCC(C)C(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)C3072.7Semi standard non polar33892256
Isoleucyl-Tyrosine,3TBDMS,isomer #1CCC(C)C(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)C3305.0Semi standard non polar33892256
Isoleucyl-Tyrosine,3TBDMS,isomer #1CCC(C)C(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)C3041.3Standard non polar33892256
Isoleucyl-Tyrosine,3TBDMS,isomer #2CCC(C)C(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)C3282.9Semi standard non polar33892256
Isoleucyl-Tyrosine,3TBDMS,isomer #2CCC(C)C(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)C3090.6Standard non polar33892256
Isoleucyl-Tyrosine,3TBDMS,isomer #3CCC(C)C(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)C3494.6Semi standard non polar33892256
Isoleucyl-Tyrosine,3TBDMS,isomer #3CCC(C)C(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)C3082.8Standard non polar33892256
Isoleucyl-Tyrosine,3TBDMS,isomer #4CCC(C)C(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)C3363.2Semi standard non polar33892256
Isoleucyl-Tyrosine,3TBDMS,isomer #4CCC(C)C(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)C3060.9Standard non polar33892256
Isoleucyl-Tyrosine,3TBDMS,isomer #5CCC(C)C(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)C3369.9Semi standard non polar33892256
Isoleucyl-Tyrosine,3TBDMS,isomer #5CCC(C)C(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)C3115.8Standard non polar33892256
Isoleucyl-Tyrosine,3TBDMS,isomer #6CCC(C)C(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)C3219.6Semi standard non polar33892256
Isoleucyl-Tyrosine,3TBDMS,isomer #6CCC(C)C(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)C3098.9Standard non polar33892256
Isoleucyl-Tyrosine,3TBDMS,isomer #7CCC(C)C(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)C3411.4Semi standard non polar33892256
Isoleucyl-Tyrosine,3TBDMS,isomer #7CCC(C)C(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)C3155.9Standard non polar33892256
Isoleucyl-Tyrosine,4TBDMS,isomer #1CCC(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)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3665.5Semi standard non polar33892256
Isoleucyl-Tyrosine,4TBDMS,isomer #1CCC(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)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3276.9Standard non polar33892256
Isoleucyl-Tyrosine,4TBDMS,isomer #2CCC(C)C(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)C3509.3Semi standard non polar33892256
Isoleucyl-Tyrosine,4TBDMS,isomer #2CCC(C)C(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)C3255.5Standard non polar33892256
Isoleucyl-Tyrosine,4TBDMS,isomer #3CCC(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3710.9Semi standard non polar33892256
Isoleucyl-Tyrosine,4TBDMS,isomer #3CCC(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3308.1Standard non polar33892256
Isoleucyl-Tyrosine,4TBDMS,isomer #4CCC(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)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3589.2Semi standard non polar33892256
Isoleucyl-Tyrosine,4TBDMS,isomer #4CCC(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)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3363.2Standard non polar33892256
Isoleucyl-Tyrosine,5TBDMS,isomer #1CCC(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)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3934.4Semi standard non polar33892256
Isoleucyl-Tyrosine,5TBDMS,isomer #1CCC(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)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3525.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isoleucyl-Tyrosine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a5i-9610000000-d0ebfc806b14ba4c16782017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoleucyl-Tyrosine GC-MS (2 TMS) - 70eV, Positivesplash10-0ab9-9842100000-ed80628253450b9c13412017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoleucyl-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 - Isoleucyl-Tyrosine 10V, Positive-QTOFsplash10-002k-5490000000-80f181be4832676008652017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Tyrosine 20V, Positive-QTOFsplash10-00kr-9510000000-ca142e2504f80902572f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Tyrosine 40V, Positive-QTOFsplash10-0aor-9100000000-21adc9aa96bdb4b90b9c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Tyrosine 10V, Negative-QTOFsplash10-0006-0290000000-df549940b50171df6c062017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Tyrosine 20V, Negative-QTOFsplash10-01u4-1950000000-ebfda0ca851680d84a312017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Tyrosine 40V, Negative-QTOFsplash10-0c0u-9800000000-9a71ce66ed08618a60182017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Tyrosine 10V, Negative-QTOFsplash10-0006-0290000000-7815662c0219e100a0ec2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Tyrosine 20V, Negative-QTOFsplash10-0089-3900000000-6d3b9a10064483d88caf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Tyrosine 40V, Negative-QTOFsplash10-00dl-9500000000-43004a36a13619f4179d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Tyrosine 10V, Positive-QTOFsplash10-0002-1690000000-127ae3a1f9b35e1c975b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Tyrosine 20V, Positive-QTOFsplash10-00kr-9700000000-ec6d4e7c89e2c52f327b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoleucyl-Tyrosine 40V, Positive-QTOFsplash10-0aor-9400000000-fda7cb0d5337be208e632021-09-24Wishart 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 Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal 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 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111947
KNApSAcK IDNot Available
Chemspider ID303558
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound342468
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. Dixon HB: A reaction of glucose with peptides. Biochem J. 1972 Aug;129(1):203-8. [PubMed:4646775 ]