Pelargonidin 3-O-(6''-succinyl-glucoside)
precursor
Showing entry for Pelargonidin 3-O-(6''-succinyl-glucoside)
Identification
- PhytoHub ID
- PHUB001636
- Name
- Pelargonidin 3-O-(6''-succinyl-glucoside)
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 533.461
- Monoisotopic Mass
- 533.128967285
- Chemical Formula
- C25H25O13
- IUPAC Name
- 3-{[(2S,3R,4S,5R,6R)-6-{[(3-carboxypropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium
- InChI Key
- UBUSYXLSGMWUJJ-WVXUANQFSA-O
- InChI Identifier
InChI=1S/C25H24O13/c26-12-3-1-11(2-4-12)24-17(9-14-15(28)7-13(27)8-16(14)36-24)37-25-23(34)22(33)21(32)18(38-25)10-35-20(31)6-5-19(29)30/h1-4,7-9,18,21-23,25,32-34H,5-6,10H2,(H3-,26,27,28,29,30)/p+1/t18-,21-,22+,23-,25-/m1/s1
- SMILES
[H][C@]1(COC(=O)CCC(O)=O)O[C@@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
- Structure
Structure for Pelargonidin 3-O-(6''-succinyl-glucoside)
Calculated Properties
- Solubility (ALOGPS)
- 2.49e-01 g/l
- LogS (ALOGPS)
- -3.36
- LogP (ALOGPS)
- 1.72
- Hydrogen Acceptors
- 12
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 9
- Polar Surface Area
- 216.57999999999998
- Refractivity
- 134.32140000000007
- Polarizability
- 51.0009652941059
- Formal Charge
- 1
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.6491029757081344
- pKa (strongest acidic)
- 3.661678289536958
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Anthocyanins
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavonoid glycosides
- Direct Parent Name
- Anthocyanidin-3-O-glycosides
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Anthocyanidins", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acid esters", "Carboxylic acids", "Dicarboxylic acids and derivatives", "Fatty acid esters", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Monosaccharides", "O-glycosyl compounds", "Organic cations", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Saccharolipids", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Anthocyanidin", "Anthocyanidin-3-o-glycoside", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Dicarboxylic acid or derivatives", "Fatty acid ester", "Fatty acyl", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic cation", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Saccharolipid", "Secondary alcohol"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Strawberry | Fruit, Berries | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available