precursor

Showing entry for Malvidin

Identification

PhytoHub ID
PHUB001455
Name
Malvidin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
366.75
Monoisotopic Mass
366.0506305
Chemical Formula
C17H15ClO7
IUPAC Name
3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium chloride
InChI Key
KQIKOUUKQBTQBE-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C17H14O7.ClH/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17;/h3-7H,1-2H3,(H3-,18,19,20,21);1H
SMILES
[Cl-].COC1=CC(=CC(OC)=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.30e-02 g/l
LogS (ALOGPS)
-4.20
LogP (ALOGPS)
2.58
Hydrogen Acceptors
7
Hydrogen Donors
4
Rotatable Bond Count
3
Polar Surface Area
112.52000000000002
Refractivity
95.05859999999998
Polarizability
33.1013052898528
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-4.612156909893124
pKa (strongest acidic)
5.988279410536375
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

Family
Polyphenols
Class
Flavonoids
Sub-class
Anthocyanins

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
O-methylated flavonoids
Direct Parent Name
3'-O-methylated flavonoids
Alternative Parent Names
["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "Anisoles", "Anthocyanidins", "Dimethoxybenzenes", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methoxyphenols", "Organic chloride salts", "Organic zwitterions", "Oxacyclic compounds", "Phenoxy compounds", "Polyols"]
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", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Alkyl aryl ether", "Anisole", "Anthocyanidin", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Dimethoxybenzene", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "M-dimethoxybenzene", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic chloride salt", "Organic oxygen compound", "Organic salt", "Organic zwitterion", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Phenol ether", "Phenoxy compound", "Polyol"]

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
Malvidin-3-O-glucosideBlueberryFruit, BerriesShow
Malvidin-3-O-glucosideGrapesFruit, BerriesShow
Malvidin-3-O-glucosideRed raspberryFruit, BerriesShow
Malvidin-3-O-glucosideRed wineBeverages, AlcoholicShow
Malvidin-3-O-glucosideWhite wineBeverages, AlcoholicShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Malvidin Malvidin glucuronidehumanplasma, urinehost metabolismNot AvailableNot AvailableC23H23O13507.113317221 Detailed Intervention Studies Publications
Malvidin-3-O-glucoside Malvidinin vitro (human) in vitro (pig)Not Availablegut microbiota metaboliteNot AvailableNot AvailableC17H15ClO7366.0506305 Publications

Inter-Individual Variations Metabolism

PrecursorMetaboliteEffectValue
Malvidin Malvidin glucuronideBMINot studied
Malvidin Malvidin glucuronideSmokingNot studied
Malvidin Malvidin glucuronideEthnicityNot studied
Malvidin Malvidin glucuronideGenotypeNot studied
Malvidin Malvidin glucuronideMicrobiotaNot studied
Malvidin Malvidin glucuronideSexNot studied
Malvidin Malvidin glucuronideAgeNot studied
Malvidin Malvidin glucuronideHealth-StatusNot studied
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