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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:29:30 UTC
Update Date2022-03-07 02:52:06 UTC
HMDB IDHMDB0029295
Secondary Accession Numbers
  • HMDB29295
Metabolite Identification
Common NameCaffeoyl tyrosine
DescriptionCaffeoyl tyrosine, also known as deoxyclovamide, belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Caffeoyl tyrosine.
Structure
Data?1582753398
Synonyms
ValueSource
DeoxyclovamideHMDB
N-trans-CaffeoyltyrosineHMDB
N-[3',4'-Dihydroxy-(e)-cinnamoyl]-L-tyrosineHMDB
2-{[(2E)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-3-(4-hydroxyphenyl)propanoateHMDB
Chemical FormulaC18H17NO6
Average Molecular Weight343.3307
Monoisotopic Molecular Weight343.105587281
IUPAC Name2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]-3-(4-hydroxyphenyl)propanoic acid
Traditional Name2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]-3-(4-hydroxyphenyl)propanoic acid
CAS Registry Number124027-56-1
SMILES
OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)\C=C\C1=CC=C(O)C(O)=C1
InChI Identifier
InChI=1S/C18H17NO6/c20-13-5-1-11(2-6-13)9-14(18(24)25)19-17(23)8-4-12-3-7-15(21)16(22)10-12/h1-8,10,14,20-22H,9H2,(H,19,23)(H,24,25)/b8-4+
InChI KeyJRXLVUMFJASLDR-XBXARRHUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentTyrosine and derivatives
Alternative Parents
Substituents
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Cinnamic acid amide
  • Cinnamic acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • 3-phenylpropanoic-acid
  • Amphetamine or derivatives
  • Styrene
  • Catechol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • 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 Solubility0.4 mg/mL at 20 °CNot Available
LogP-2.04Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.051 g/LALOGPS
logP2.23ALOGPS
logP2.35ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)0.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area127.09 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity90.92 m³·mol⁻¹ChemAxon
Polarizability34.88 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+185.29730932474
DeepCCS[M-H]-182.93930932474
DeepCCS[M-2H]-216.87530932474
DeepCCS[M+Na]+192.10330932474
AllCCS[M+H]+180.332859911
AllCCS[M+H-H2O]+177.332859911
AllCCS[M+NH4]+183.132859911
AllCCS[M+Na]+183.932859911
AllCCS[M-H]-179.732859911
AllCCS[M+Na-2H]-179.532859911
AllCCS[M+HCOO]-179.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Caffeoyl tyrosineOC(=O)C(CC1=CC=C(O)C=C1)NC(=O)\C=C\C1=CC=C(O)C(O)=C15343.5Standard polar33892256
Caffeoyl tyrosineOC(=O)C(CC1=CC=C(O)C=C1)NC(=O)\C=C\C1=CC=C(O)C(O)=C13087.6Standard non polar33892256
Caffeoyl tyrosineOC(=O)C(CC1=CC=C(O)C=C1)NC(=O)\C=C\C1=CC=C(O)C(O)=C13785.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Caffeoyl tyrosine,1TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)/C=C/C1=CC=C(O)C(O)=C13607.2Semi standard non polar33892256
Caffeoyl tyrosine,1TMS,isomer #2C[Si](C)(C)OC1=CC=C(CC(NC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(=O)O)C=C13618.7Semi standard non polar33892256
Caffeoyl tyrosine,1TMS,isomer #3C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)C=C1O3607.8Semi standard non polar33892256
Caffeoyl tyrosine,1TMS,isomer #4C[Si](C)(C)OC1=CC(/C=C/C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)=CC=C1O3589.2Semi standard non polar33892256
Caffeoyl tyrosine,1TMS,isomer #5C[Si](C)(C)N(C(=O)/C=C/C1=CC=C(O)C(O)=C1)C(CC1=CC=C(O)C=C1)C(=O)O3593.3Semi standard non polar33892256
Caffeoyl tyrosine,2TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)/C=C/C1=CC=C(O)C(O)=C13525.2Semi standard non polar33892256
Caffeoyl tyrosine,2TMS,isomer #10C[Si](C)(C)OC1=CC(/C=C/C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C)=CC=C1O3463.7Semi standard non polar33892256
Caffeoyl tyrosine,2TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C13492.0Semi standard non polar33892256
Caffeoyl tyrosine,2TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C13486.7Semi standard non polar33892256
Caffeoyl tyrosine,2TMS,isomer #4C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)/C=C/C1=CC=C(O)C(O)=C1)[Si](C)(C)C3502.3Semi standard non polar33892256
Caffeoyl tyrosine,2TMS,isomer #5C[Si](C)(C)OC1=CC=C(CC(NC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C=C13559.1Semi standard non polar33892256
Caffeoyl tyrosine,2TMS,isomer #6C[Si](C)(C)OC1=CC=C(CC(NC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C=C13538.2Semi standard non polar33892256
Caffeoyl tyrosine,2TMS,isomer #7C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)/C=C/C2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C13501.8Semi standard non polar33892256
Caffeoyl tyrosine,2TMS,isomer #8C[Si](C)(C)OC1=CC=C(/C=C/C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)C=C1O[Si](C)(C)C3555.8Semi standard non polar33892256
Caffeoyl tyrosine,2TMS,isomer #9C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C)C=C1O3484.4Semi standard non polar33892256
Caffeoyl tyrosine,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C13488.0Semi standard non polar33892256
Caffeoyl tyrosine,3TMS,isomer #10C[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C)C=C1O[Si](C)(C)C3430.2Semi standard non polar33892256
Caffeoyl tyrosine,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C13492.6Semi standard non polar33892256
Caffeoyl tyrosine,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)/C=C/C1=CC=C(O)C(O)=C1)[Si](C)(C)C3397.6Semi standard non polar33892256
Caffeoyl tyrosine,3TMS,isomer #4C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C13466.6Semi standard non polar33892256
Caffeoyl tyrosine,3TMS,isomer #5C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C3364.6Semi standard non polar33892256
Caffeoyl tyrosine,3TMS,isomer #6C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C3365.5Semi standard non polar33892256
Caffeoyl tyrosine,3TMS,isomer #7C[Si](C)(C)OC1=CC=C(CC(NC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C=C13565.0Semi standard non polar33892256
Caffeoyl tyrosine,3TMS,isomer #8C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)[Si](C)(C)C)C=C13454.8Semi standard non polar33892256
Caffeoyl tyrosine,3TMS,isomer #9C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C13446.9Semi standard non polar33892256
Caffeoyl tyrosine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C13528.8Semi standard non polar33892256
Caffeoyl tyrosine,4TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C3415.2Semi standard non polar33892256
Caffeoyl tyrosine,4TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C3414.7Semi standard non polar33892256
Caffeoyl tyrosine,4TMS,isomer #4C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C3364.9Semi standard non polar33892256
Caffeoyl tyrosine,4TMS,isomer #5C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C13475.2Semi standard non polar33892256
Caffeoyl tyrosine,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C3464.6Semi standard non polar33892256
Caffeoyl tyrosine,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C2957.2Standard non polar33892256
Caffeoyl tyrosine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)/C=C/C1=CC=C(O)C(O)=C13901.6Semi standard non polar33892256
Caffeoyl tyrosine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(=O)O)C=C13896.0Semi standard non polar33892256
Caffeoyl tyrosine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)C=C1O3889.3Semi standard non polar33892256
Caffeoyl tyrosine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)=CC=C1O3870.5Semi standard non polar33892256
Caffeoyl tyrosine,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=O)/C=C/C1=CC=C(O)C(O)=C1)C(CC1=CC=C(O)C=C1)C(=O)O3870.5Semi standard non polar33892256
Caffeoyl tyrosine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)/C=C/C1=CC=C(O)C(O)=C14114.4Semi standard non polar33892256
Caffeoyl tyrosine,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C(C)(C)C)=CC=C1O4027.0Semi standard non polar33892256
Caffeoyl tyrosine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C14094.0Semi standard non polar33892256
Caffeoyl tyrosine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C14080.4Semi standard non polar33892256
Caffeoyl tyrosine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)/C=C/C1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C4047.5Semi standard non polar33892256
Caffeoyl tyrosine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)C=C14159.1Semi standard non polar33892256
Caffeoyl tyrosine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=C14141.1Semi standard non polar33892256
Caffeoyl tyrosine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)/C=C/C2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C=C14084.2Semi standard non polar33892256
Caffeoyl tyrosine,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C4097.3Semi standard non polar33892256
Caffeoyl tyrosine,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1O4040.1Semi standard non polar33892256
Caffeoyl tyrosine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C14342.8Semi standard non polar33892256
Caffeoyl tyrosine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C4187.9Semi standard non polar33892256
Caffeoyl tyrosine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C14317.3Semi standard non polar33892256
Caffeoyl tyrosine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)/C=C/C1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C4211.9Semi standard non polar33892256
Caffeoyl tyrosine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C14239.5Semi standard non polar33892256
Caffeoyl tyrosine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C4144.2Semi standard non polar33892256
Caffeoyl tyrosine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C4127.3Semi standard non polar33892256
Caffeoyl tyrosine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=C14378.6Semi standard non polar33892256
Caffeoyl tyrosine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[Si](C)(C)C(C)(C)C)C=C14314.8Semi standard non polar33892256
Caffeoyl tyrosine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=C14282.8Semi standard non polar33892256
Caffeoyl tyrosine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C14517.4Semi standard non polar33892256
Caffeoyl tyrosine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C4416.0Semi standard non polar33892256
Caffeoyl tyrosine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C4391.0Semi standard non polar33892256
Caffeoyl tyrosine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C4290.3Semi standard non polar33892256
Caffeoyl tyrosine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=C14479.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Caffeoyl tyrosine GC-MS (Non-derivatized) - 70eV, Positivesplash10-08fr-0910000000-c97d515678dae252e7812017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Caffeoyl tyrosine GC-MS (4 TMS) - 70eV, Positivesplash10-014i-2112095000-6938197ec7fba55e64712017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Caffeoyl 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 - Caffeoyl tyrosine 10V, Positive-QTOFsplash10-001l-0925000000-5eff4a2368d6948dd2c02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caffeoyl tyrosine 20V, Positive-QTOFsplash10-001i-0900000000-9746355ef13e3a83eb1b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caffeoyl tyrosine 40V, Positive-QTOFsplash10-0a4i-2900000000-38b3ede11a2664cd91d62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caffeoyl tyrosine 10V, Negative-QTOFsplash10-0006-0349000000-b554ef12553310ea28a12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caffeoyl tyrosine 20V, Negative-QTOFsplash10-03gm-0953000000-7b890e3e3be23713a5192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caffeoyl tyrosine 40V, Negative-QTOFsplash10-01ox-6900000000-a1ef157cc1fc1819cfc02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caffeoyl tyrosine 10V, Negative-QTOFsplash10-0007-0079000000-ec921638dfdf9418be8e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caffeoyl tyrosine 20V, Negative-QTOFsplash10-03dr-0921000000-16fbd459ced5df42b2eb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caffeoyl tyrosine 40V, Negative-QTOFsplash10-00kr-1900000000-bd4925420d0d8580f1c52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caffeoyl tyrosine 10V, Positive-QTOFsplash10-01r7-0529000000-e60e65b911f89dec15df2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caffeoyl tyrosine 20V, Positive-QTOFsplash10-03dj-0910000000-d5a823efd1216f3f43bc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caffeoyl tyrosine 40V, Positive-QTOFsplash10-0553-3900000000-966c6d0b1d26a6801ffb2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound ID554
FooDB IDFDB000301
KNApSAcK IDNot Available
Chemspider ID22546930
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14352555
PDB IDNot Available
ChEBI ID490727
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1808171
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available