| Common Name |
Cyanidin 3-(6-succinyl-glucoside)
| Description |
Cyanidin 3-(6-succinyl-glucoside) is found in strawberry. Cyanidin 3-(6-succinyl-glucoside) is a constituent of Phragmites australis [CCD].Cyanidin 3-(6-succinyl-glucoside) 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 HMDB29237 (Cyanidin 3-(6''-succinyl-glucoside))
| Synonyms |
| Value |
Source |
Cyanidin 3-(6-O-succinoyl-beta-D-glucopyranoside)HMDB
Cyanidin 3-O-(6''-succinyl-glucoside)HMDB
| Chemical Formlia |
C25H25O14
| Average Molecliar Weight |
549.4576
| Monoisotopic Molecliar Weight |
549.124430508
| IUPAC Name |
3-{[(2S,3R,4S,5S,6R)-6-{[(3-carboxypropanoyl)oxy]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,5S,6R)-6-{[(3-carboxypropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium
| CAS Registry Number |
216692-08-9
| SMILES |
O[C@@H]1[C@@H](COC(=O)CCC(O)=O)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O
| InChI Identifier |
InChI=1S/C25H24O14/c26-11-6-14(28)12-8-17(24(37-16(12)7-11)10-1-2-13(27)15(29)5-10)38-25-23(35)22(34)21(33)18(39-25)9-36-20(32)4-3-19(30)31/h1-2,5-8,18,21-23,25,33-35H,3-4,9H2,(H4-,26,27,28,29,30,31)/p+1/t18-,21-,22+,23-,25-/m1/s1
| InChI Key |
MIYGQTFETYBMKF-WVXUANQFSA-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
Saccharolipids
7-hydroxyflavonoids
5-hydroxyflavonoids
4-hydroxyflavonoids
3-hydroxyflavonoids
Anthocyanidins
O-glycosyl compounds
1-benzopyrans
Resorcinols
Catechols
Fatty acid esters
Oxanes
Monosaccharides
Dicarboxylic acids and derivatives
Heteroaromatic compounds
Secondary alcohols
Carboxylic acid esters
1,2-diols
Oxacyclic compounds
Carboxylic acids
Acetals
Hydrocarbon derivatives
Carbonyl compounds
Organic cations
| Substituents |
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
Saccharolipid
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Anthocyanidin
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Resorcinol
1,2-diphenol
Phenol
Fatty acid ester
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Saccharide
Monocyclic benzene moiety
Heteroaromatic compound
Secondary alcohol
Polyol
Carboxylic acid ester
1,2-diol
Oxacycle
Organoheterocyclic compound
Carboxylic acid
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 Solubility0.36 mg/mLALOGPS
logP1.68ALOGPS
logP0.61ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)3.66ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area236.81 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity136.3 m3·mol-1ChemAxon
Polarizability52.14 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 |
24
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000013
| 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 |
HMDB29237
| Metagene Link |
HMDB29237
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Oxidopamine (hydrobromide)
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 22178752
