Malvin
precursor
Showing entry for Malvin
Identification
- PhytoHub ID
- PHUB001625
- Name
- Malvin
- Systematic Name
- Not Available
- Synonyms
- Malvidine-3,5-diglucoside
- CAS Number
- Not Available
- Average Mass
- 655.581
- Monoisotopic Mass
- 655.186876087
- Chemical Formula
- C29H35O17
- IUPAC Name
- 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
- InChI Key
- CILLXFBAACIQNS-NFDWDPSSSA-O
- InChI Identifier
InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33)/p+1/t18-,19+,21-,22+,23?,24-,25-,26+,28-,29+/m1/s1
- SMILES
[H]OC[C@H]1O[C@@H](OC2=CC(O[H])=CC3=[O+]C(=C(O[C@H]4O[C@@H](CO[H])[C@H](O[H])[C@@H](O[H])[C@@H]4O[H])C=C23)C2=CC(OC([H])([H])[H])=C(O[H])C(OC([H])([H])[H])=C2)[C@H](O[H])C(O[H])[C@@H]1O[H]
- Structure
Structure for Malvin
Calculated Properties
- Solubility (ALOGPS)
- 9.20e-01 g/l
- LogS (ALOGPS)
- -2.88
- LogP (ALOGPS)
- -0.01
- Hydrogen Acceptors
- 17
- Hydrogen Donors
- 10
- Rotatable Bond Count
- 9
- Polar Surface Area
- 270.81999999999994
- Refractivity
- 159.34739999999994
- Polarizability
- 63.73492676818129
- Formal Charge
- 1
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.648395350416171
- pKa (strongest acidic)
- 6.642099450990851
- 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
- Anthocyanidin-5-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", "Anthocyanidin-3-O-glycosides", "Anthocyanidins", "Dimethoxybenzenes", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methoxyphenols", "Monosaccharides", "O-glycosyl compounds", "Organic cations", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Phenoxy compounds", "Polyols", "Primary alcohols", "Secondary alcohols"]
- 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", "Anthocyanidin", "Anthocyanidin-3-o-glycoside", "Anthocyanidin-5-o-glycoside", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Dimethoxybenzene", "Ether", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "M-dimethoxybenzene", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic cation", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "Polyol", "Primary alcohol", "Secondary alcohol"]
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