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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2007-04-12 21:08:20 UTC
Update Date2021-09-14 15:37:04 UTC
HMDB IDHMDB0006045
Secondary Accession Numbers
  • HMDB06045
Metabolite Identification
Common NameDityrosine
DescriptionDityrosine is a fluorescent molecule formed as a result of normal posttranslational processing. In many structural proteins, dityrosine confers resistance to proteolysis and physicochemical trauma as a stabilizing crosslink. Dityrosine has also been found in oxidative/nitrative stress under a variety of conditions and biological systems. In this regard, it has been used as an important biomarker for oxidatively modified proteins during UV and gamma-irradiation, aging, and exposure to oxygen free radicals, nitrogen dioxide, peroxynitrite, and lipid hydroperoxides. Renewed interest in dityrosine and other tyrosine oxidation products as clinical indicators of oxidative modification has driven the development of important techniques for the specific analysis and quantification of these molecules. The presence of elevated levels of dityrosine in mammalian tissue and urine samples has been measured by chromatographic separation followed by mass spectrometry GC-MS and HPLC-MS/MS. Increases in dityrosine levels have been associated with pathologies such as eye cataracts, atherosclerosis, acute inflammation, and Alzheimer's disease. The continued development of, and increased accessibility to, improved mass spectrometric instrumentation will expand the capability, feasibility, and sensitivity with which specific biomarkers like dityrosine can be measured. (PMID: 17019703 ).
Structure
Data?1582752372
Synonyms
ValueSource
BityrosineHMDB
O,O'-dityrosineHMDB
O,O-DityrosineHMDB
2-Amino-3-[4'-(2-amino-2-carboxyethyl)-2,2'-dihydroxy-[1,1'-biphenyl]-4-yl]propanoateGenerator, HMDB
Chemical FormulaC18H20N2O6
Average Molecular Weight360.3612
Monoisotopic Molecular Weight360.132136382
IUPAC Name2-amino-3-{4-[4-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-3-hydroxyphenyl}propanoic acid
Traditional Name2-amino-3-{4-[4-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-3-hydroxyphenyl}propanoic acid
CAS Registry Number980-21-2
SMILES
NC(CC1=CC(O)=C(C=C1)C1=CC=C(CC(N)C(O)=O)C=C1O)C(O)=O
InChI Identifier
InChI=1S/C18H20N2O6/c19-13(17(23)24)5-9-1-3-11(15(21)7-9)12-4-2-10(8-16(12)22)6-14(20)18(25)26/h1-4,7-8,13-14,21-22H,5-6,19-20H2,(H,23,24)(H,25,26)
InChI KeyFHOZGLMQYMAREG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.
KingdomOrganic compounds
Super ClassLignans, neolignans and related compounds
ClassNot Available
Sub ClassNot Available
Direct ParentLignans, neolignans and related compounds
Alternative Parents
Substituents
  • Phenylalanine or derivatives
  • Neolignan skeleton
  • Biphenyl
  • 3-phenylpropanoic-acid
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Phenol
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid
  • Carboxylic acid derivative
  • Primary aliphatic amine
  • Primary amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • 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
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.052 g/LALOGPS
logP-2.8ALOGPS
logP-3.3ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)1.56ChemAxon
pKa (Strongest Basic)9.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area167.1 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity93.27 m³·mol⁻¹ChemAxon
Polarizability37.15 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+185.72931661259
DarkChem[M-H]-181.86831661259
DeepCCS[M+H]+183.24730932474
DeepCCS[M-H]-180.74830932474
DeepCCS[M-2H]-215.18130932474
DeepCCS[M+Na]+191.28230932474
AllCCS[M+H]+186.632859911
AllCCS[M+H-H2O]+183.632859911
AllCCS[M+NH4]+189.332859911
AllCCS[M+Na]+190.132859911
AllCCS[M-H]-184.832859911
AllCCS[M+Na-2H]-185.332859911
AllCCS[M+HCOO]-185.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DityrosineNC(CC1=CC(O)=C(C=C1)C1=CC=C(CC(N)C(O)=O)C=C1O)C(O)=O4950.8Standard polar33892256
DityrosineNC(CC1=CC(O)=C(C=C1)C1=CC=C(CC(N)C(O)=O)C=C1O)C(O)=O3148.2Standard non polar33892256
DityrosineNC(CC1=CC(O)=C(C=C1)C1=CC=C(CC(N)C(O)=O)C=C1O)C(O)=O3587.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dityrosine,1TMS,isomer #1C[Si](C)(C)OC1=CC(CC(N)C(=O)O)=CC=C1C1=CC=C(CC(N)C(=O)O)C=C1O3289.3Semi standard non polar33892256
Dityrosine,1TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O)=C13343.4Semi standard non polar33892256
Dityrosine,1TMS,isomer #3C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O)=C1)C(=O)O3455.5Semi standard non polar33892256
Dityrosine,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O[Si](C)(C)C)=C13222.4Semi standard non polar33892256
Dityrosine,2TMS,isomer #10C[Si](C)(C)N(C(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O)=C1)C(=O)O)[Si](C)(C)C3499.2Semi standard non polar33892256
Dityrosine,2TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C)C(O)=C13224.6Semi standard non polar33892256
Dityrosine,2TMS,isomer #3C[Si](C)(C)OC1=CC(CC(N)C(=O)O)=CC=C1C1=CC=C(CC(N)C(=O)O)C=C1O[Si](C)(C)C3196.8Semi standard non polar33892256
Dityrosine,2TMS,isomer #4C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O[Si](C)(C)C)=C1)C(=O)O3308.6Semi standard non polar33892256
Dityrosine,2TMS,isomer #5C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O3310.8Semi standard non polar33892256
Dityrosine,2TMS,isomer #6C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C2O)C(O)=C13219.8Semi standard non polar33892256
Dityrosine,2TMS,isomer #7C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O)=C1)C(=O)O[Si](C)(C)C3312.4Semi standard non polar33892256
Dityrosine,2TMS,isomer #8C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C2O)C(O)=C1)C(=O)O3300.5Semi standard non polar33892256
Dityrosine,2TMS,isomer #9C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C)C(=O)O)C=C2O)C(O)=C1)C(=O)O3406.9Semi standard non polar33892256
Dityrosine,3TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C13159.4Semi standard non polar33892256
Dityrosine,3TMS,isomer #10C[Si](C)(C)OC1=CC(CC(N)C(=O)O)=CC=C1C1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O3404.9Semi standard non polar33892256
Dityrosine,3TMS,isomer #11C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C2O)C(O)=C1)C(=O)O[Si](C)(C)C3221.5Semi standard non polar33892256
Dityrosine,3TMS,isomer #12C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2O)C(O)=C1)C(=O)O3309.0Semi standard non polar33892256
Dityrosine,3TMS,isomer #13C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C3428.1Semi standard non polar33892256
Dityrosine,3TMS,isomer #14C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O)=C13410.2Semi standard non polar33892256
Dityrosine,3TMS,isomer #15C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O)=C1)C(=O)O3496.8Semi standard non polar33892256
Dityrosine,3TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C13155.7Semi standard non polar33892256
Dityrosine,3TMS,isomer #3C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C3226.7Semi standard non polar33892256
Dityrosine,3TMS,isomer #4C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O3236.9Semi standard non polar33892256
Dityrosine,3TMS,isomer #5C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C3225.9Semi standard non polar33892256
Dityrosine,3TMS,isomer #6C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1)C(=O)O3236.7Semi standard non polar33892256
Dityrosine,3TMS,isomer #7C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O3230.6Semi standard non polar33892256
Dityrosine,3TMS,isomer #8C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C)C(=O)O)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O3334.6Semi standard non polar33892256
Dityrosine,3TMS,isomer #9C[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1C1=CC=C(CC(N)C(=O)O)C=C1O3405.3Semi standard non polar33892256
Dityrosine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C13116.3Semi standard non polar33892256
Dityrosine,4TMS,isomer #10C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C3351.0Semi standard non polar33892256
Dityrosine,4TMS,isomer #11C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C13322.2Semi standard non polar33892256
Dityrosine,4TMS,isomer #12C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C)C(=O)O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O3274.8Semi standard non polar33892256
Dityrosine,4TMS,isomer #13C[Si](C)(C)OC1=CC(CC(N)C(=O)O)=CC=C1C1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C3327.0Semi standard non polar33892256
Dityrosine,4TMS,isomer #14C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1)C(=O)O3422.5Semi standard non polar33892256
Dityrosine,4TMS,isomer #15C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O3421.7Semi standard non polar33892256
Dityrosine,4TMS,isomer #16C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2O)C(O)=C1)C(=O)O[Si](C)(C)C3226.6Semi standard non polar33892256
Dityrosine,4TMS,isomer #17C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O)=C13355.8Semi standard non polar33892256
Dityrosine,4TMS,isomer #18C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O)=C1)C(=O)O[Si](C)(C)C3442.1Semi standard non polar33892256
Dityrosine,4TMS,isomer #19C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O)=C1)C(=O)O3432.7Semi standard non polar33892256
Dityrosine,4TMS,isomer #2C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C3169.7Semi standard non polar33892256
Dityrosine,4TMS,isomer #20C[Si](C)(C)N(C(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O)=C1)C(=O)O)[Si](C)(C)C3619.5Semi standard non polar33892256
Dityrosine,4TMS,isomer #3C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C3167.6Semi standard non polar33892256
Dityrosine,4TMS,isomer #4C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C3155.1Semi standard non polar33892256
Dityrosine,4TMS,isomer #5C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O3171.2Semi standard non polar33892256
Dityrosine,4TMS,isomer #6C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O3245.6Semi standard non polar33892256
Dityrosine,4TMS,isomer #7C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C3350.7Semi standard non polar33892256
Dityrosine,4TMS,isomer #8C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C13325.2Semi standard non polar33892256
Dityrosine,4TMS,isomer #9C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1)C(=O)O3245.0Semi standard non polar33892256
Dityrosine,5TMS,isomer #1C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C3154.2Semi standard non polar33892256
Dityrosine,5TMS,isomer #1C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C3275.5Standard non polar33892256
Dityrosine,5TMS,isomer #1C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C4105.5Standard polar33892256
Dityrosine,5TMS,isomer #10C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C3370.7Semi standard non polar33892256
Dityrosine,5TMS,isomer #10C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C3489.3Standard non polar33892256
Dityrosine,5TMS,isomer #10C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C4009.0Standard polar33892256
Dityrosine,5TMS,isomer #11C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1)C(=O)O3383.5Semi standard non polar33892256
Dityrosine,5TMS,isomer #11C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1)C(=O)O3485.7Standard non polar33892256
Dityrosine,5TMS,isomer #11C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1)C(=O)O4037.1Standard polar33892256
Dityrosine,5TMS,isomer #12C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O3374.5Semi standard non polar33892256
Dityrosine,5TMS,isomer #12C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O3453.2Standard non polar33892256
Dityrosine,5TMS,isomer #12C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O4112.2Standard polar33892256
Dityrosine,5TMS,isomer #13C[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1C1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O3584.7Semi standard non polar33892256
Dityrosine,5TMS,isomer #13C[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1C1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O3601.4Standard non polar33892256
Dityrosine,5TMS,isomer #13C[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1C1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O4172.0Standard polar33892256
Dityrosine,5TMS,isomer #14C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O)=C1)C(=O)O[Si](C)(C)C3383.1Semi standard non polar33892256
Dityrosine,5TMS,isomer #14C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O)=C1)C(=O)O[Si](C)(C)C3524.1Standard non polar33892256
Dityrosine,5TMS,isomer #14C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O)=C1)C(=O)O[Si](C)(C)C3928.1Standard polar33892256
Dityrosine,5TMS,isomer #15C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C3586.8Semi standard non polar33892256
Dityrosine,5TMS,isomer #15C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C3638.8Standard non polar33892256
Dityrosine,5TMS,isomer #15C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C4103.5Standard polar33892256
Dityrosine,5TMS,isomer #2C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C3194.5Semi standard non polar33892256
Dityrosine,5TMS,isomer #2C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C3371.2Standard non polar33892256
Dityrosine,5TMS,isomer #2C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C3839.3Standard polar33892256
Dityrosine,5TMS,isomer #3C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C13323.4Semi standard non polar33892256
Dityrosine,5TMS,isomer #3C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C13422.6Standard non polar33892256
Dityrosine,5TMS,isomer #3C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C14187.9Standard polar33892256
Dityrosine,5TMS,isomer #4C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C13322.3Semi standard non polar33892256
Dityrosine,5TMS,isomer #4C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C13418.7Standard non polar33892256
Dityrosine,5TMS,isomer #4C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C14183.3Standard polar33892256
Dityrosine,5TMS,isomer #5C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O3212.9Semi standard non polar33892256
Dityrosine,5TMS,isomer #5C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O3342.1Standard non polar33892256
Dityrosine,5TMS,isomer #5C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O3953.7Standard polar33892256
Dityrosine,5TMS,isomer #6C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C3312.5Semi standard non polar33892256
Dityrosine,5TMS,isomer #6C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C3395.7Standard non polar33892256
Dityrosine,5TMS,isomer #6C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C4328.8Standard polar33892256
Dityrosine,5TMS,isomer #7C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C13287.7Semi standard non polar33892256
Dityrosine,5TMS,isomer #7C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C13390.9Standard non polar33892256
Dityrosine,5TMS,isomer #7C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C14216.5Standard polar33892256
Dityrosine,5TMS,isomer #8C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C3375.1Semi standard non polar33892256
Dityrosine,5TMS,isomer #8C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C3490.8Standard non polar33892256
Dityrosine,5TMS,isomer #8C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C4010.5Standard polar33892256
Dityrosine,5TMS,isomer #9C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O3385.3Semi standard non polar33892256
Dityrosine,5TMS,isomer #9C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O3484.5Standard non polar33892256
Dityrosine,5TMS,isomer #9C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O4037.2Standard polar33892256
Dityrosine,6TMS,isomer #1C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C3226.1Semi standard non polar33892256
Dityrosine,6TMS,isomer #1C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C3339.7Standard non polar33892256
Dityrosine,6TMS,isomer #1C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C3671.5Standard polar33892256
Dityrosine,6TMS,isomer #10C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C3568.0Semi standard non polar33892256
Dityrosine,6TMS,isomer #10C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C3638.2Standard non polar33892256
Dityrosine,6TMS,isomer #10C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C3801.2Standard polar33892256
Dityrosine,6TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C13323.7Semi standard non polar33892256
Dityrosine,6TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C13395.6Standard non polar33892256
Dityrosine,6TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C14034.8Standard polar33892256
Dityrosine,6TMS,isomer #3C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C3332.8Semi standard non polar33892256
Dityrosine,6TMS,isomer #3C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C3480.8Standard non polar33892256
Dityrosine,6TMS,isomer #3C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C3727.7Standard polar33892256
Dityrosine,6TMS,isomer #4C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C3332.3Semi standard non polar33892256
Dityrosine,6TMS,isomer #4C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C3479.5Standard non polar33892256
Dityrosine,6TMS,isomer #4C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C3727.8Standard polar33892256
Dityrosine,6TMS,isomer #5C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C3339.6Semi standard non polar33892256
Dityrosine,6TMS,isomer #5C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C3446.9Standard non polar33892256
Dityrosine,6TMS,isomer #5C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C3824.5Standard polar33892256
Dityrosine,6TMS,isomer #6C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O3359.3Semi standard non polar33892256
Dityrosine,6TMS,isomer #6C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O3442.7Standard non polar33892256
Dityrosine,6TMS,isomer #6C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O3843.1Standard polar33892256
Dityrosine,6TMS,isomer #7C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C3564.8Semi standard non polar33892256
Dityrosine,6TMS,isomer #7C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C3601.5Standard non polar33892256
Dityrosine,6TMS,isomer #7C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C3890.7Standard polar33892256
Dityrosine,6TMS,isomer #8C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C3563.5Semi standard non polar33892256
Dityrosine,6TMS,isomer #8C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C3601.0Standard non polar33892256
Dityrosine,6TMS,isomer #8C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C3890.0Standard polar33892256
Dityrosine,6TMS,isomer #9C[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1C1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C3570.1Semi standard non polar33892256
Dityrosine,6TMS,isomer #9C[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1C1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C3563.5Standard non polar33892256
Dityrosine,6TMS,isomer #9C[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1C1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C3975.7Standard polar33892256
Dityrosine,7TMS,isomer #1C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C3375.7Semi standard non polar33892256
Dityrosine,7TMS,isomer #1C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C3454.8Standard non polar33892256
Dityrosine,7TMS,isomer #1C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C3607.8Standard polar33892256
Dityrosine,7TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C3566.8Semi standard non polar33892256
Dityrosine,7TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C3594.2Standard non polar33892256
Dityrosine,7TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C3654.3Standard polar33892256
Dityrosine,7TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C3547.1Semi standard non polar33892256
Dityrosine,7TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C3558.3Standard non polar33892256
Dityrosine,7TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C3748.6Standard polar33892256
Dityrosine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(CC(N)C(=O)O)=CC=C1C1=CC=C(CC(N)C(=O)O)C=C1O3582.7Semi standard non polar33892256
Dityrosine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O)=C13635.2Semi standard non polar33892256
Dityrosine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O)=C1)C(=O)O3712.8Semi standard non polar33892256
Dityrosine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O[Si](C)(C)C(C)(C)C)=C13754.4Semi standard non polar33892256
Dityrosine,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O)=C1)C(=O)O)[Si](C)(C)C(C)(C)C3966.2Semi standard non polar33892256
Dityrosine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O)=C13754.8Semi standard non polar33892256
Dityrosine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(CC(N)C(=O)O)=CC=C1C1=CC=C(CC(N)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C3725.3Semi standard non polar33892256
Dityrosine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O3802.5Semi standard non polar33892256
Dityrosine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O3801.2Semi standard non polar33892256
Dityrosine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)C(O)=C13767.6Semi standard non polar33892256
Dityrosine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C3825.9Semi standard non polar33892256
Dityrosine,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)C(O)=C1)C(=O)O3818.4Semi standard non polar33892256
Dityrosine,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C=C2O)C(O)=C1)C(=O)O3889.4Semi standard non polar33892256
Dityrosine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C(O)=C13884.5Semi standard non polar33892256
Dityrosine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC(CC(N)C(=O)O)=CC=C1C1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O4076.0Semi standard non polar33892256
Dityrosine,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C3918.8Semi standard non polar33892256
Dityrosine,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)C(O)=C1)C(=O)O3993.3Semi standard non polar33892256
Dityrosine,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4085.5Semi standard non polar33892256
Dityrosine,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2O)C(O)=C14069.3Semi standard non polar33892256
Dityrosine,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2O)C(O)=C1)C(=O)O4153.2Semi standard non polar33892256
Dityrosine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C13884.4Semi standard non polar33892256
Dityrosine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C3916.1Semi standard non polar33892256
Dityrosine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O3920.6Semi standard non polar33892256
Dityrosine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C3914.3Semi standard non polar33892256
Dityrosine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O3921.5Semi standard non polar33892256
Dityrosine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O3916.5Semi standard non polar33892256
Dityrosine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O4003.0Semi standard non polar33892256
Dityrosine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1C1=CC=C(CC(N)C(=O)O)C=C1O4080.4Semi standard non polar33892256
Dityrosine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C14032.8Semi standard non polar33892256
Dityrosine,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4216.3Semi standard non polar33892256
Dityrosine,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C(O)=C14219.6Semi standard non polar33892256
Dityrosine,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O4113.3Semi standard non polar33892256
Dityrosine,4TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=CC(CC(N)C(=O)O)=CC=C1C1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C4219.8Semi standard non polar33892256
Dityrosine,4TBDMS,isomer #14CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O4290.5Semi standard non polar33892256
Dityrosine,4TBDMS,isomer #15CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O4291.8Semi standard non polar33892256
Dityrosine,4TBDMS,isomer #16CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C4049.6Semi standard non polar33892256
Dityrosine,4TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2O)C(O)=C14204.8Semi standard non polar33892256
Dityrosine,4TBDMS,isomer #18CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2O)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C4257.1Semi standard non polar33892256
Dityrosine,4TBDMS,isomer #19CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2O)C(O)=C1)C(=O)O4267.6Semi standard non polar33892256
Dityrosine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C4034.4Semi standard non polar33892256
Dityrosine,4TBDMS,isomer #20CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2O)C(O)=C1)C(=O)O)[Si](C)(C)C(C)(C)C4428.4Semi standard non polar33892256
Dityrosine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C4035.4Semi standard non polar33892256
Dityrosine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C4054.1Semi standard non polar33892256
Dityrosine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O4066.5Semi standard non polar33892256
Dityrosine,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O4079.5Semi standard non polar33892256
Dityrosine,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4219.5Semi standard non polar33892256
Dityrosine,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2O)C(O[Si](C)(C)C(C)(C)C)=C14216.6Semi standard non polar33892256
Dityrosine,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O4081.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dityrosine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00r6-4094000000-69cfcedbb99c8bb8cb222017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dityrosine GC-MS (4 TMS) - 70eV, Positivesplash10-0ff0-5100039000-cb3449936fc7a3cc50b32017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dityrosine 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 - Dityrosine 10V, Positive-QTOFsplash10-02t9-0039000000-ec7ae91410eca2c163ae2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dityrosine 20V, Positive-QTOFsplash10-014i-0094000000-70dc4b0fd9a69a9afbb72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dityrosine 40V, Positive-QTOFsplash10-0006-0090000000-6bfa163a49d5227bf1602016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dityrosine 10V, Negative-QTOFsplash10-0a4i-0009000000-baf07a29301dbcc652a92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dityrosine 20V, Negative-QTOFsplash10-0a59-2529000000-229b9b59e584d12c98142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dityrosine 40V, Negative-QTOFsplash10-00e9-9811000000-f784f768398cc5e8fa4e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dityrosine 10V, Negative-QTOFsplash10-0a4i-1029000000-99c9c87678bcb9643b952021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dityrosine 20V, Negative-QTOFsplash10-05tb-2096000000-157a4b079267ef2d7e782021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dityrosine 40V, Negative-QTOFsplash10-00vj-2191000000-ad98ef86b3ce473d21992021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dityrosine 10V, Positive-QTOFsplash10-01b9-0097000000-e6e5f8d807ad7ccd91a92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dityrosine 20V, Positive-QTOFsplash10-01ba-0092000000-1f404f5753c0ce803bea2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dityrosine 40V, Positive-QTOFsplash10-002g-2290000000-9895fb1cf10a8122083b2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified0.0052 +/- 0.00065 umol/mmol creatinineAdult (>18 years old)BothSmoking details
Associated Disorders and Diseases
Disease References
Smoking
  1. Orhan H, Coolen S, Meerman JH: Quantification of urinary o,o'-dityrosine, a biomarker for oxidative damage to proteins, by high performance liquid chromatography with triple quadrupole tandem mass spectrometry. A comparison with ion-trap tandem mass spectrometry. J Chromatogr B Analyt Technol Biomed Life Sci. 2005 Nov 15;827(1):104-8. [PubMed:15878312 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023818
KNApSAcK IDC00054519
Chemspider ID21233943
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53477799
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. Abdelrahim M, Morris E, Carver J, Facchina S, White A, Verma A: Liquid chromatographic assay of dityrosine in human cerebrospinal fluid. J Chromatogr B Biomed Sci Appl. 1997 Aug 29;696(2):175-82. [PubMed:9323538 ]
  2. Galeazzi L, Ronchi P, Franceschi C, Giunta S: In vitro peroxidase oxidation induces stable dimers of beta-amyloid (1-42) through dityrosine bridge formation. Amyloid. 1999 Mar;6(1):7-13. [PubMed:10211406 ]
  3. DiMarco T, Giulivi C: Current analytical methods for the detection of dityrosine, a biomarker of oxidative stress, in biological samples. Mass Spectrom Rev. 2007 Jan-Feb;26(1):108-20. [PubMed:17019703 ]