Delphinidin 3-O-rutinoside
precursor
Showing entry for Delphinidin 3-O-rutinoside
Identification
- PhytoHub ID
- PHUB001622
- Name
- Delphinidin 3-O-rutinoside
- Systematic Name
- Not Available
- Synonyms
- Delphinidin 3-glycosides; 3-O-[α-L-Rhamnopyranosyl-(1→6)-β-D-glucopyranoside]
- Tulipanin
- CAS Number
- 15674-58-5
- Average Mass
- 611.528
- Monoisotopic Mass
- 611.160661338
- Chemical Formula
- C27H31O16
- IUPAC Name
- 5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
- InChI Key
- PLKUTZNSKRWCCA-LTSKFBHWSA-O
- InChI Identifier
InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1
- SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
- Structure
Structure for Delphinidin 3-O-rutinoside
Calculated Properties
- Solubility (ALOGPS)
- 1.16e+00 g/l
- LogS (ALOGPS)
- -2.74
- LogP (ALOGPS)
- 0.66
- Hydrogen Acceptors
- 16
- Hydrogen Donors
- 11
- Rotatable Bond Count
- 6
- Polar Surface Area
- 272.59
- Refractivity
- 149.10800000000003
- Polarizability
- 57.782303004352514
- Formal Charge
- 1
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.678957597563915
- pKa (strongest acidic)
- 6.366609430323523
- 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-3-O-glycosides
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Anthocyanidins", "Benzene and substituted derivatives", "Disaccharides", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic cations", "Oxacyclic compounds", "Oxanes", "Polyols", "Pyrogallols and derivatives", "Secondary alcohols"]
- External Descriptor Annotations
- ["Anthocyanidins", "Anthocyanidins and anthocyanins", "anthocyanidin glycoside"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Anthocyanidin", "Anthocyanidin-3-o-glycoside", "Aromatic heteropolycyclic compound", "Benzenetriol", "Benzenoid", "Benzopyran", "Disaccharide", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "O-glycosyl compound", "Organic cation", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Pyrogallol derivative", "Secondary alcohol"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
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Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Blackcurrant | Fruit, Berries | Publications | Show | |
| Eggplant | Vegetables, Fruit vegetables | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Delphinidin 3-O-rutinoside | Delphinidin 3-O-rutinoside | human | plasma, urine | unchanged | 1h-3h | Trace | <1% | C27H31O16 | 611.160661338 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| Delphinidin 3-O-rutinoside | Delphinidin 3-O-rutinoside | Age | Not studied | |||
| Delphinidin 3-O-rutinoside | Delphinidin 3-O-rutinoside | Bmi | Not studied | |||
| Delphinidin 3-O-rutinoside | Delphinidin 3-O-rutinoside | Ethnicity | Not studied | |||
| Delphinidin 3-O-rutinoside | Delphinidin 3-O-rutinoside | Genotype | Not studied | |||
| Delphinidin 3-O-rutinoside | Delphinidin 3-O-rutinoside | Health_status | Not studied | |||
| Delphinidin 3-O-rutinoside | Delphinidin 3-O-rutinoside | Microbiota | Not studied | |||
| Delphinidin 3-O-rutinoside | Delphinidin 3-O-rutinoside | Sex | Not studied | |||
| Delphinidin 3-O-rutinoside | Delphinidin 3-O-rutinoside | Smoking | Not studied |