Delphinidin 3,5-O-diglucoside
precursor
Showing entry for Delphinidin 3,5-O-diglucoside
Identification
- PhytoHub ID
- PHUB001612
- Name
- Delphinidin 3,5-O-diglucoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 627.527
- Monoisotopic Mass
- 627.155575958
- Chemical Formula
- C27H31O17
- IUPAC Name
- 7-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
- InChI Key
- XCTGXGVGJYACEI-LCENJUANSA-O
- InChI Identifier
InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/p+1/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
- SMILES
OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C23)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
- Structure
Structure for Delphinidin 3,5-O-diglucoside
Calculated Properties
- Solubility (ALOGPS)
- 1.61e+00 g/l
- LogS (ALOGPS)
- -2.61
- LogP (ALOGPS)
- -0.28
- Hydrogen Acceptors
- 17
- Hydrogen Donors
- 12
- Rotatable Bond Count
- 7
- Polar Surface Area
- 292.82
- Refractivity
- 150.3828
- Polarizability
- 59.09632886751622
- Formal Charge
- 1
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.678946886908562
- pKa (strongest acidic)
- 6.612642983134364
- 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", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Anthocyanidin-3-O-glycosides", "Anthocyanidins", "Benzene and substituted derivatives", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic cations", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Primary alcohols", "Pyrogallols and derivatives", "Secondary alcohols"]
- External Descriptor Annotations
- ["Anthocyanidins", "Anthocyanidins and anthocyanins", "anthocyanin cation", "beta-D-glucoside"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Anthocyanidin", "Anthocyanidin-3-o-glycoside", "Anthocyanidin-5-o-glycoside", "Aromatic heteropolycyclic compound", "Benzenetriol", "Benzenoid", "Benzopyran", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic cation", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenolic glycoside", "Polyol", "Primary alcohol", "Pyrogallol derivative", "Secondary alcohol"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Pomegranate juice | Beverages, Non-alcoholic | 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