| Common Name |
4-O-8,5-5-Dehydrotriferliic acid
| Description |
4-O-8,5-5-Dehydrotriferliic acid is a polyphenol compound found in foods of plant origin (PMID: 20428313 ).4-O-8,5-5-Dehydrotriferliic acid belongs to the family of Biphenyls and Derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29298 (4-O-8',5'-5''-Dehydrotriferliic acid)
| Synonyms |
| Value |
Source |
5-5',8'-O-4''-Triferliic acidMeSH
| Chemical Formlia |
C30H26O12
| Average Molecliar Weight |
578.5202
| Monoisotopic Molecliar Weight |
578.142426296
| IUPAC Name |
(2Z)-3-(3-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxy-3-methoxyphenyl}-4-hydroxy-5-methoxyphenyl)-2-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}prop-2-enoic acid
| Traditional Name |
(2Z)-3-(3-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxy-3-methoxyphenyl}-4-hydroxy-5-methoxyphenyl)-2-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}prop-2-enoic acid
| CAS Registry Number |
Not Available
| SMILES |
COC1=CC(C=CC(O)=O)=CC=C1OC(=C/C1=CC(OC)=C(O)C(=C1)C1=CC(C=CC(O)=O)=CC(OC)=C1O)C(O)=O
| InChI Identifier |
InChI=1S/C30H26O12/c1-39-22-12-16(5-8-26(31)32)4-7-21(22)42-25(30(37)38)15-18-11-20(29(36)24(14-18)41-3)19-10-17(6-9-27(33)34)13-23(40-2)28(19)35/h4-15,35-36H,1-3H3,(H,31,32)(H,33,34)(H,37,38)/b8-5+,9-6+,25-15-
| InChI Key |
PIXLMMCJKULCET-VVYRROKUSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Benzenoids
| Sub Class |
Benzene and substituted derivatives
| Direct Parent |
Biphenyls and derivatives
| Alternative Parents |
Cinnamic acids
Coumaric acids and derivatives
Phenylpyruvic acid derivatives
Hydroxycinnamic acids
Phenoxyacetic acid derivatives
Methoxyphenols
Tricarboxylic acids and derivatives
Methoxybenzenes
Styrenes
Anisoles
Phenoxy compounds
Alkyl aryl ethers
Carboxylic acids
Organic oxides
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Biphenyl
Cinnamic acid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid
Hydroxycinnamic acid or derivatives
Enol-phenylpyruvate
Phenoxyacetate
Methoxyphenol
Tricarboxylic acid or derivatives
Anisole
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
Phenol
Ether
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen 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 |
Membrane
| 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 Solubility0.0029 mg/mLALOGPS
logP3.93ALOGPS
logP4.31ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)2.77ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area189.28 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity151.78 m3·mol-1ChemAxon
Polarizability58.25 Å3ChemAxon
Number of Rings3ChemAxon
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 |
Membrane
| 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 |
562
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000306
| 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 |
HMDB29298
| Metagene Link |
HMDB29298
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Corticotropin-releasing factor (human)
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- Rouau X, Cheynier V, Surget A, Gloux D, Barron C, Meudec E, Louis-Montero J, Criton M: A dehydrotrimer of ferulic acid from maize bran. Phytochemistry. 2003 Aug;63(8):899-903. [PubMed:12895537 ]
- Bunzel M, Ralph J, Bruning P, Steinhart H: Structural identification of dehydrotriferulic and dehydrotetraferulic acids isolated from insoluble maize bran fiber. J Agric Food Chem. 2006 Aug 23;54(17):6409-18. [PubMed:16910738 ]
- Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]
|
PMID: 22306960
