| Common Name |
Fukinolic acid
| Description |
Fukinolic acid is found in green vegetables. Fukinolic acid is from Petasites japonicus (sweet coltsfoot) and Cimicifuga racemosaFukinolic acid belongs to the family of Coumaric Acid Esters. These are aromatic compounds containing an ester derivative of coumaric acid.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29499 (Fukinolic acid)
| Synonyms |
Not Available
| Chemical Formlia |
C20H18O11
| Average Molecliar Weight |
434.3503
| Monoisotopic Molecliar Weight |
434.084911418
| IUPAC Name |
2-[(3,4-dihydroxyphenyl)methyl]-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2-hydroxybutanedioic acid
| Traditional Name |
fukinolic acid
| CAS Registry Number |
50982-40-6
| SMILES |
OC(=O)C(OC(=O)C=CC1=CC(O)=C(O)C=C1)C(O)(CC1=CC(O)=C(O)C=C1)C(O)=O
| InChI Identifier |
InChI=1S/C20H18O11/c21-12-4-1-10(7-14(12)23)3-6-16(25)31-17(18(26)27)20(30,19(28)29)9-11-2-5-13(22)15(24)8-11/h1-8,17,21-24,30H,9H2,(H,26,27)(H,28,29)/b6-3+
| InChI Key |
ACYXDIZTQDLTCB-ZZXKWVIFSA-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
Phenylpropanoic acids
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
Tertiary alcohols
Enoate esters
Carboxylic acids
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Cinnamic acid ester
Coumaric acid or derivatives
3-phenylpropanoic-acid
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
Tertiary 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 |
Solid
| 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 Solubility0.25 mg/mLALOGPS
logP2.44ALOGPS
logP2.08ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)2.99ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area202.05 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity103.04 m3·mol-1ChemAxon
Polarizability39.34 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
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 |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000632
| 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 |
HMDB29499
| Metagene Link |
HMDB29499
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: TPO agonist 1
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 16918708
