Peonidin 3-O-(6''-p-coumaroyl-glucoside)
precursor
Showing entry for Peonidin 3-O-(6''-p-coumaroyl-glucoside)
Identification
- PhytoHub ID
- PHUB001650
- Name
- Peonidin 3-O-(6''-p-coumaroyl-glucoside)
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 609.559
- Monoisotopic Mass
- 609.160267414
- Chemical Formula
- C31H29O13
- IUPAC Name
- 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-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
- MFHMTMFSFNMTFQ-WLBBWBLESA-O
- InChI Identifier
InChI=1S/C31H28O13/c1-40-23-10-16(5-8-20(23)34)30-24(13-19-21(35)11-18(33)12-22(19)42-30)43-31-29(39)28(38)27(37)25(44-31)14-41-26(36)9-4-15-2-6-17(32)7-3-15/h2-13,25,27-29,31,37-39H,14H2,1H3,(H3-,32,33,34,35,36)/p+1/t25-,27+,28+,29-,31?/m1/s1
- SMILES
COC1=C(O)C=CC(=C1)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 Peonidin 3-O-(6''-p-coumaroyl-glucoside)
Calculated Properties
- Solubility (ALOGPS)
- 2.88e-02 g/l
- LogS (ALOGPS)
- -4.35
- LogP (ALOGPS)
- 2.87
- Hydrogen Acceptors
- 12
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 9
- Polar Surface Area
- 208.73999999999998
- Refractivity
- 162.28840000000002
- Polarizability
- 59.97669929018991
- Formal Charge
- 1
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6491103548953903
- pKa (strongest acidic)
- 6.395094237888899
- 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", "3'-O-methylated flavonoids", "4'-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboximidic acids", "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", "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", "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