Pelargonidin 3-O-(6''-malonyl-glucoside)
precursor
Showing entry for Pelargonidin 3-O-(6''-malonyl-glucoside)
Identification
- PhytoHub ID
- PHUB001635
- Name
- Pelargonidin 3-O-(6''-malonyl-glucoside)
- Systematic Name
- Not Available
- Synonyms
- 5,7-dihydroxy-2-(4-hydroxyphenyl)chromenium-3-yl 6-O-(carboxyacetyl)-β-D-glucopyranoside
- pelargonidin 3-O-(6-O-malonyl-β-D-glucoside)
- CAS Number
- 165070-68-8
- Average Mass
- 519.434
- Monoisotopic Mass
- 519.113317221
- Chemical Formula
- C24H23O13
- IUPAC Name
- 3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium
- InChI Key
- XLZUBCUKXQFBKB-JZWLZXDTSA-O
- InChI Identifier
InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)23-16(7-13-14(27)5-12(26)6-15(13)35-23)36-24-22(33)21(32)20(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,20-22,24,31-33H,8-9H2,(H3-,25,26,27,28,29)/p+1/t17-,20-,21+,22-,24-/m1/s1
- SMILES
O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@H]1O
- Structure
Structure for Pelargonidin 3-O-(6''-malonyl-glucoside)
Calculated Properties
- Solubility (ALOGPS)
- 3.14e-01 g/l
- LogS (ALOGPS)
- -3.25
- LogP (ALOGPS)
- 1.90
- Hydrogen Acceptors
- 12
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 8
- Polar Surface Area
- 216.58
- Refractivity
- 129.77220000000005
- Polarizability
- 49.29055317202015
- Formal Charge
- 1
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.6491030907183704
- pKa (strongest acidic)
- 3.2955237885215536
- Number of Rings
- 4
- 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-3-O-glycosides
- Alternative Parent Names
- ["1,3-dicarbonyl compounds", "1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Anthocyanidins", "Benzene and substituted derivatives", "Carboxylic acid esters", "Carboxylic acids", "Dicarboxylic acids and derivatives", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Monosaccharides", "O-glycosyl compounds", "Organic cations", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Secondary alcohols"]
- External Descriptor Annotations
- ["Anthocyanidins", "Anthocyanidins and anthocyanins", "anthocyanin cation", "beta-D-glucoside"]
- Substituent Names
- ["1,3-dicarbonyl compound", "1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Anthocyanidin", "Anthocyanidin-3-o-glycoside", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Dicarboxylic acid or derivatives", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic cation", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Secondary alcohol"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
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Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Strawberry | Fruit, Berries | Publications | Show |
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