| Common Name |
Caffeoyl tyrosine
| Description |
Caffeoyl tyrosine is a constituent of cocoa flowers and robusta coffee beans [CCD].Caffeoyl tyrosine belongs to the family of N-acyl-alpha Amino Acids and Derivatives. These are compounds containing an alpha amino acid which bears an acyl group at his terminal nitrogen atom.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29295 (Caffeoyl tyrosine)
| Synonyms |
| Value |
Source |
DeoxyclovamideHMDB
N-trans-CaffeoyltyrosineHMDB
N-[3',4'-Dihydroxy-(e)-cinnamoyl]-L-tyrosineHMDB
| Chemical Formlia |
C18H17NO6
| Average Molecliar Weight |
343.3307
| Monoisotopic Molecliar Weight |
343.105587281
| IUPAC Name |
2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]-3-(4-hydroxyphenyl)propanoic acid
| Traditional Name |
2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]-3-(4-hydroxyphenyl)propanoic acid
| CAS Registry Number |
124027-56-1
| SMILES |
OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C=CC1=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 Key |
JRXLVUMFJASLDR-XBXARRHUSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as n-acyl-aliphatic-alpha amino acids. These are alpha amino acids carrying a N-acylated aliphatic chain.
| Kingdom |
Organic compounds
| Super Class |
Organic acids and derivatives
| Class |
Carboxylic acids and derivatives
| Sub Class |
Amino acids, peptides, and analogues
| Direct Parent |
N-acyl-aliphatic-alpha amino acids
| Alternative Parents |
Hydroxycinnamic acids and derivatives
Cinnamic acid amides
Phenylpropanoic acids
Amphetamines and derivatives
Phenylpropenes
Styrenes
Catechols
Amino fatty acids
Secondary carboxylic acid amides
Monocarboxylic acids and derivatives
Carboxylic acids
Organonitrogen compounds
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
N-acyl-aliphatic-alpha amino acid
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid amide
3-phenylpropanoic-acid
Amphetamine or derivatives
Phenylpropene
Styrene
1,2-diphenol
Phenol
Amino fatty acid
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid amide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homomonocyclic compound
| Molecliar Framework |
Aromatic homomonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Solid
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.4 mg/mL at 20 °CNot Available
LogP-2.04Not Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.051 mg/mLALOGPS
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 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity90.92 m3·mol-1ChemAxon
Polarizability34.88 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
554
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000301
| KNApSAcK ID |
Not Available
| Chemspider ID |
22546930
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29295
| Metagene Link |
HMDB29295
| METLIN ID |
Not Available
| PubChem Compound |
14352555
| PDB ID |
Not Available
| ChEBI ID |
490727
Product: Stattic
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 25543027
