Petunidin 3-O-(6''-p-coumaroyl-glucoside)
precursor
Showing entry for Petunidin 3-O-(6''-p-coumaroyl-glucoside)
Identification
- PhytoHub ID
- PHUB001658
- Name
- Petunidin 3-O-(6''-p-coumaroyl-glucoside)
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 625.558
- Monoisotopic Mass
- 625.155182034
- Chemical Formula
- C31H29O14
- IUPAC Name
- 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
- InChI Key
- KTFQEFWNLAUGAX-QINHOXNVSA-O
- InChI Identifier
InChI=1S/C31H28O14/c1-41-22-9-15(8-20(35)26(22)37)30-23(12-18-19(34)10-17(33)11-21(18)43-30)44-31-29(40)28(39)27(38)24(45-31)13-42-25(36)7-4-14-2-5-16(32)6-3-14/h2-12,24,27-29,31,38-40H,13H2,1H3,(H4-,32,33,34,35,36,37)/p+1/t24-,27+,28+,29-,31?/m1/s1
- SMILES
COC1=CC(=CC(O)=C1O)C1=C(OC2O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1
- Structure
Structure for Petunidin 3-O-(6''-p-coumaroyl-glucoside)
Calculated Properties
- Solubility (ALOGPS)
- 4.25e-02 g/l
- LogS (ALOGPS)
- -4.19
- LogP (ALOGPS)
- 2.75
- Hydrogen Acceptors
- 13
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 9
- Polar Surface Area
- 228.96999999999997
- Refractivity
- 164.26930000000002
- Polarizability
- 60.88628152419801
- Formal Charge
- 1
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6491103548953903
- pKa (strongest acidic)
- 6.393929015361109
- Number of Rings
- 5
- 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
- Flavonoid-3-O-glycosides
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-O-methylated flavonoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboximidic acids", "Catechols", "Cinnamic acids", "Coumaric acids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Hydroxycinnamic acids", "Methoxybenzenes", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Monosaccharides", "O-glycosyl compounds", "Organic cations", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenoxy compounds", "Polyols", "Secondary alcohols", "Styrenes", "Vinylogous acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "3p-methoxyflavonoid-skeleton", "4'-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Carbonyl group", "Carboximidic acid", "Carboxylic acid derivative", "Catechol", "Cinnamic acid", "Cinnamic acid or derivatives", "Coumaric acid", "Coumaric acid or derivatives", "Ether", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxycinnamic acid", "Hydroxycinnamic acid or derivatives", "Hydroxyflavonoid", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic cation", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenoxy compound", "Polyol", "Secondary alcohol", "Styrene", "Vinylogous acid"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
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Food Sources
No food source information available
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