Malvidin 3-O-arabinoside
precursor
Showing entry for Malvidin 3-O-arabinoside
Identification
- PhytoHub ID
- PHUB001631
- Name
- Malvidin 3-O-arabinoside
- Systematic Name
- Not Available
- Synonyms
- (2S,3R,4S,5S)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-tri
- 3,4',5,7-Tetrahydroxy-3',5'-dimethoxyflavylium(1+); 3-O-α-L-Arabinopyranoside
- Malvidin 3-arabinoside
- CAS Number
- 785047-89-4, 28500-04-1
- Average Mass
- 463.414
- Monoisotopic Mass
- 463.123487981
- Chemical Formula
- C22H23O11
- IUPAC Name
- 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1lambda4-chromen-1-ylium
- InChI Key
- ZWAAFZOEMBEAAF-YGUHJOONSA-O
- InChI Identifier
InChI=1S/C22H22O11/c1-29-15-3-9(4-16(30-2)19(15)27)21-17(33-22-20(28)18(26)13(25)8-31-22)7-11-12(24)5-10(23)6-14(11)32-21/h3-7,13,18,20,22,25-26,28H,8H2,1-2H3,(H2-,23,24,27)/p+1/t13-,18-,20+,22+/m0/s1
- SMILES
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@H]1OC[C@H](O)[C@H](O)[C@H]1O
- Structure
Structure for Malvidin 3-O-arabinoside
Calculated Properties
- Solubility (ALOGPS)
- 2.63e-01 g/l
- LogS (ALOGPS)
- -3.28
- LogP (ALOGPS)
- 1.61
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 5
- Polar Surface Area
- 171.44
- Refractivity
- 121.24049999999998
- Polarizability
- 44.88419256010853
- Formal Charge
- 1
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.5265985690834403
- pKa (strongest acidic)
- 6.382931287057645
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
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", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Anthocyanidins", "Dimethoxybenzenes", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methoxyphenols", "Monosaccharides", "O-glycosyl compounds", "Organic cations", "Oxacyclic compounds", "Oxanes", "Phenoxy compounds", "Polyols", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3p-methoxyflavonoid-skeleton", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Anisole", "Anthocyanidin", "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", "Phenoxy compound", "Polyol", "Secondary alcohol"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Blueberry | Fruit, Berries | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Malvidin 3-O-arabinoside | Malvidin 3-O-arabinoside | human | plasma, urine | unchanged | 1h-3h | <20 nmol/L | <1% | C22H23O11 | 463.123487981 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| Malvidin 3-O-arabinoside | Malvidin 3-O-arabinoside | Age | Not studied | |||
| Malvidin 3-O-arabinoside | Malvidin 3-O-arabinoside | Bmi | Not studied | |||
| Malvidin 3-O-arabinoside | Malvidin 3-O-arabinoside | Ethnicity | Not studied | |||
| Malvidin 3-O-arabinoside | Malvidin 3-O-arabinoside | Genotype | Not studied | |||
| Malvidin 3-O-arabinoside | Malvidin 3-O-arabinoside | Health_status | Not studied | |||
| Malvidin 3-O-arabinoside | Malvidin 3-O-arabinoside | Microbiota | Not studied | |||
| Malvidin 3-O-arabinoside | Malvidin 3-O-arabinoside | Sex | Not studied | |||
| Malvidin 3-O-arabinoside | Malvidin 3-O-arabinoside | Smoking | Not studied |