| Common Name |
Cis-Caffeoyl tartaric acid
| Description |
Caftaric acid is a non-flavanoid that impacts the color of white wine. Caftaric acid is formed when caffeic acid and tartaric acid undergo esterification. (Wikipedia) Cis-Caffeoyl tartaric acid belongs to the family of Coumaric Acid Esters. These are aromatic compounds containing an ester derivative of coumaric acid.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29276 (Cis-Caffeoyl tartaric acid)
| Synonyms |
Not Available
| Chemical Formlia |
C13H12O9
| Average Molecliar Weight |
312.229
| Monoisotopic Molecliar Weight |
312.048131982
| IUPAC Name |
(2R,3R)-2-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid
| Traditional Name |
(2R,3R)-2-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid
| CAS Registry Number |
Not Available
| SMILES |
O[C@H]([C@@H](OC(=O)C=C/C1=CC=C(O)C(O)=C1)C(O)=O)C(O)=O
| InChI Identifier |
InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2-/t10-,11-/m1/s1
| InChI Key |
SWGKAHCIOQPKFW-RQVXFDJMSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
| Kingdom |
Organic compounds
| Super Class |
Phenylpropanoids and polyketides
| Class |
Cinnamic acids and derivatives
| Sub Class |
Hydroxycinnamic acids and derivatives
| Direct Parent |
Coumaric acids and derivatives
| Alternative Parents |
Cinnamic acid esters
Tricarboxylic acids and derivatives
Phenylpropenes
Styrenes
Catechols
Sugar acids and derivatives
Fatty acid esters
Beta hydroxy acids and derivatives
Monosaccharides
Alpha hydroxy acids and derivatives
Enoate esters
Secondary alcohols
Carboxylic acids
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Cinnamic acid ester
Coumaric acid or derivatives
Tricarboxylic acid or derivatives
Phenylpropene
Styrene
1,2-diphenol
Sugar acid
Phenol
Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Benzenoid
Monosaccharide
Hydroxy acid
Monocyclic benzene moiety
Alpha-hydroxy acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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 |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.82 mg/mLALOGPS
logP1.68ALOGPS
logP0.6ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)2.96ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area161.59 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity69.74 m3·mol-1ChemAxon
Polarizability27.57 Å3ChemAxon
Number of Rings1ChemAxon
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 |
493
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000260
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29276
| Metagene Link |
HMDB29276
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Polymyxin B (Sulfate)
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 6472484
