Pelargonidin 3-O-arabinoside
precursor
Showing entry for Pelargonidin 3-O-arabinoside
Identification
- PhytoHub ID
- PHUB001637
- Name
- Pelargonidin 3-O-arabinoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 403.362
- Monoisotopic Mass
- 403.102358612
- Chemical Formula
- C20H19O9
- IUPAC Name
- 3-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium
- InChI Key
- BGOQMKHOLJPANL-LXZJYRNTSA-O
- InChI Identifier
InChI=1S/C20H18O9/c21-8-16-17(25)18(26)20(29-16)28-15-7-12-13(24)5-11(23)6-14(12)27-19(15)9-1-3-10(22)4-2-9/h1-7,16-18,20-21,25-26H,8H2,(H2-,22,23,24)/p+1/t16-,17+,18+,20+/m1/s1
- SMILES
OC[C@H]1O[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-arabinoside
Calculated Properties
- Solubility (ALOGPS)
- 2.78e-01 g/l
- LogS (ALOGPS)
- -3.20
- LogP (ALOGPS)
- 1.62
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 4
- Polar Surface Area
- 152.98
- Refractivity
- 108.31410000000001
- Polarizability
- 39.252440521311506
- Formal Charge
- 1
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.9811524252368704
- pKa (strongest acidic)
- 6.396818473386776
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- Yes
- 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
- Anthocyanidin-3-O-glycosides
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Anthocyanidins", "Benzene and substituted derivatives", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic cations", "Oxacyclic compounds", "Pentoses", "Primary alcohols", "Secondary alcohols", "Tetrahydrofurans"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["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", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic cation", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pentose monosaccharide", "Phenol", "Primary alcohol", "Secondary alcohol", "Tetrahydrofuran"]
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