| Common Name |
Pinotin A
| Description |
Pinotin A is found in common grape. Pinotin A is isolated from red wine including Pinotage (CCD) Pinotin A belongs to the family of Anthocyanins. These are organic compounds containing a flavyliumA ion or 2-phenylchromenylium based skeleton bound to a sugar.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29240 (Pinotin A)
| Synonyms |
| Value |
Source |
Malvidin 3-glucoside-4-vinylcatecholHMDB
Malvidin 3-O-glucoside caffeic acidHMDB
Malvidin 3-O-glucoside caffeic adductHMDB
| Chemical Formlia |
C31H29O14
| Average Molecliar Weight |
625.5536
| Monoisotopic Molecliar Weight |
625.155730636
| IUPAC Name |
7-(3,4-dihydroxyphenyl)-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium
| Traditional Name |
7-(3,4-dihydroxyphenyl)-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium
| CAS Registry Number |
663910-41-6
| SMILES |
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(O)C(O)=C1)=CC(O)=C2
| InChI Identifier |
InChI=1S/C31H28O14/c1-40-21-6-13(7-22(41-2)25(21)36)29-30(45-31-28(39)27(38)26(37)23(11-32)44-31)15-10-18(12-3-4-16(34)17(35)5-12)42-19-8-14(33)9-20(43-29)24(15)19/h3-10,23,26-28,31-32,37-39H,11H2,1-2H3,(H3-,33,34,35,36)/p+1/t23-,26-,27+,28-,31+/m1/s1
| InChI Key |
RFTHDRVOYDHSOC-BGXVWEPQSA-O
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as proanthocyanidins. These are moleclies containing an oligomeric moiety of C4-C8 and/or C4-C6 and/or C2-C7 oligo/polymers of flavan-3-ols.
| Kingdom |
Organic compounds
| Super Class |
Phenylpropanoids and polyketides
| Class |
Tannins
| Sub Class |
Proanthocyanidins
| Direct Parent |
Proanthocyanidins
| Alternative Parents |
Biflavonoids and polyflavonoids
Anthocyanidin-3-O-glycosides
Flavonoid-3-O-glycosides
3-O-methylated flavonoids
7-hydroxyflavonoids
4-hydroxyflavonoids
3-hydroxyflavonoids
Anthocyanidins
O-glycosyl compounds
Methoxyphenols
Dimethoxybenzenes
1-benzopyrans
Catechols
Anisoles
Alkyl aryl ethers
Oxanes
Monosaccharides
Heteroaromatic compounds
Secondary alcohols
1,2-diols
Oxacyclic compounds
Acetals
Primary alcohols
Hydrocarbon derivatives
Organic cations
| Substituents |
Proanthocyanidin
Bi- and polyflavonoid skeleton
Anthocyanin
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
Flavonoid o-glycoside
Methoxyflavonoid skeleton
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
7-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Anthocyanidin
O-glycosyl compound
Glycosyl compound
M-dimethoxybenzene
Dimethoxybenzene
1-benzopyran
Methoxyphenol
Benzopyran
Methoxybenzene
Phenol ether
1,2-diphenol
Anisole
Phenol
Alkyl aryl ether
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Secondary alcohol
Polyol
1,2-diol
Oxacycle
Organoheterocyclic compound
Ether
Acetal
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Organic cation
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic 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 Solubility0.1 mg/mLALOGPS
logP2.63ALOGPS
logP0.99ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)2.72ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area221.13 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity164.73 m3·mol-1ChemAxon
Polarizability61.84 Å3ChemAxon
Number of Rings6ChemAxon
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 |
72
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000052
| KNApSAcK ID |
C00011188
| Chemspider ID |
10286568
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29240
| Metagene Link |
HMDB29240
| METLIN ID |
Not Available
| PubChem Compound |
21674154
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Pamapimod
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- de Villiers A, Vanhoenacker G, Majek P, Sandra P: Determination of anthocyanins in wine by direct injection liquid chromatography-diode array detection-mass spectrometry and classification of wines using discriminant analysis. J Chromatogr A. 2004 Oct 29;1054(1-2):195-204. [PubMed:15553144 ]
|
PMID: 9225286