| Common Name |
Cyanidin 3-(6-acetyl-galactoside)
| Description |
Cyanidin 3-(6-acetyl-galactoside) is found in highbush blueberry. Cyanidin 3-(6-acetyl-galactoside) is a constituent of the leaves of Nymphaea alba [CCD].Cyanidin 3-(6-acetyl-galactoside) 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 HMDB29236 (Cyanidin 3-(6''-acetyl-galactoside))
| Synonyms |
| Value |
Source |
Cyanidin 3-(6-acetylgalactoside)HMDB
Cyanidin 3-O-(6''-acetyl-galactoside)HMDB
| Chemical Formlia |
C23H23O12
| Average Molecliar Weight |
491.4215
| Monoisotopic Molecliar Weight |
491.1189512
| IUPAC Name |
3-{[(2S,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium
| Traditional Name |
3-{[(2S,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium
| CAS Registry Number |
350602-26-5
| SMILES |
CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@H]1O
| InChI Identifier |
InChI=1S/C23H22O12/c1-9(24)32-8-18-19(29)20(30)21(31)23(35-18)34-17-7-12-14(27)5-11(25)6-16(12)33-22(17)10-2-3-13(26)15(28)4-10/h2-7,18-21,23,29-31H,8H2,1H3,(H3-,25,26,27,28)/p+1/t18-,19+,20+,21-,23-/m1/s1
| InChI Key |
HBXXDBKJLPLXPR-DLBZZEGUSA-O
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position.
| Kingdom |
Organic compounds
| Super Class |
Phenylpropanoids and polyketides
| Class |
Flavonoids
| Sub Class |
Flavonoid glycosides
| Direct Parent |
Anthocyanidin-3-O-glycosides
| Alternative Parents |
Flavonoid-3-O-glycosides
7-hydroxyflavonoids
5-hydroxyflavonoids
4-hydroxyflavonoids
3-hydroxyflavonoids
Anthocyanidins
O-glycosyl compounds
1-benzopyrans
Resorcinols
Catechols
Oxanes
Monosaccharides
Heteroaromatic compounds
Acetate salts
Secondary alcohols
Carboxylic acid esters
1,2-diols
Oxacyclic compounds
Monocarboxylic acids and derivatives
Acetals
Hydrocarbon derivatives
Carbonyl compounds
Organic cations
| Substituents |
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Anthocyanidin
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Resorcinol
1,2-diphenol
Phenol
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Acetate salt
Secondary alcohol
Polyol
Carboxylic acid ester
1,2-diol
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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 |
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 Solubility0.39 mg/mLALOGPS
logP1.77ALOGPS
logP0.82ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)6.39ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area199.51 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity125.41 m3·mol-1ChemAxon
Polarizability47.45 Å3ChemAxon
Number of Rings4ChemAxon
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 |
6
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000004
| 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 |
HMDB29236
| Metagene Link |
HMDB29236
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Ursonic acid
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 22178753
