2,15,17-tridecarboxy-betanin
precursor
Showing entry for 2,15,17-tridecarboxy-betanin
Identification
- PhytoHub ID
- PHUB000420
- Name
- 2,15,17-tridecarboxy-betanin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 419.453
- Monoisotopic Mass
- 419.181277638
- Chemical Formula
- C21H27N2O7
- IUPAC Name
- (1E)-6-hydroxy-1-{2-[(4E)-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium
- InChI Key
- RFMZQOJPTYAVAR-AWGDKMGJSA-O
- InChI Identifier
InChI=1S/C21H26N2O7/c24-11-17-18(26)19(27)20(28)21(30-17)29-16-9-13-4-8-23(14(13)10-15(16)25)7-3-12-1-5-22-6-2-12/h1,3,5,7,9-10,17-21,24-28H,2,4,6,8,11H2/p+1/t17-,18-,19+,20-,21?/m1/s1
- SMILES
[H]N1CC\C(C=C1)=C(\[H])/C=[N+]1\CCC2=CC(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C12
- Structure
Structure for 2,15,17-tridecarboxy-betanin
Calculated Properties
- Solubility (ALOGPS)
- 5.45e-01 g/l
- LogS (ALOGPS)
- -2.92
- LogP (ALOGPS)
- -1.57
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 4
- Polar Surface Area
- 134.65
- Refractivity
- 119.90359999999998
- Polarizability
- 44.10835050964454
- Formal Charge
- 1
- Physiological Charge
- 2
- pKa (strongest basic)
- 8.254160831705668
- pKa (strongest acidic)
- 8.940575060650726
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Betalains
Taxonomy as Metabolite
- Metabolite Family
- N-containing compound metabolites
- Metabolite Class
- Alkaloid metabolites
- Metabolite Sub-class
- Betalains (parent, host and microbial metabolites)
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Betanidin | N-containing compounds | Alkaloids | Betalains | Show Food Phytochemical |
| Betanin | N-containing compounds | Alkaloids | Betalains | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Carbohydrates and carbohydrate conjugates
- Direct Parent Name
- Phenolic glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Acetals", "Allylamines", "Azacyclic compounds", "Dialkylamines", "Enamines", "Hexoses", "Hydrocarbon derivatives", "Indoles and derivatives", "O-glycosyl compounds", "Organic cations", "Organopnictogen compounds", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols", "Shiff bases", "Tetrahydropyridines"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Acetal", "Alcohol", "Allylamine", "Amine", "Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Enamine", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydropyridine", "Indole or derivatives", "Monosaccharide", "O-glycosyl compound", "Organic cation", "Organic nitrogen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organopnictogen compound", "Oxacycle", "Oxane", "Phenolic glycoside", "Polyol", "Primary alcohol", "Secondary alcohol", "Secondary aliphatic amine", "Secondary amine", "Shiff base", "Tetrahydropyridine"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Betanin | Prickly pear | Fruit, Tropical fruits | Publications | Show | |
| Betanin | Red beet Juice | Beverages, Non-alcoholic | Publications | Show | |
| Betanidin | Swiss chard | Vegetables, Leaf vegetables | Publications | Show | |
| Betanin | Swiss chard | Vegetables, Leaf 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Betanin | 2,15,17-tridecarboxy-betanin | human | plasma, urine | unknown | Not Available | Not Available | Not Available | C21H27N2O7 | 419.181277638 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|