Isobetanidin
precursor
Showing entry for Isobetanidin
Identification
- PhytoHub ID
- PHUB000408
- Name
- Isobetanidin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 389.339
- Monoisotopic Mass
- 389.097941936
- Chemical Formula
- C18H17N2O8
- IUPAC Name
- (1E,2S)-2-carboxy-1-{2-[(2S,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-1lambda5-indol-1-ylium
- InChI Key
- XHJKHSXHWJCBLX-AAEUAGOBSA-O
- InChI Identifier
InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H5,21,22,23,24,25,26,27,28)/p+1/t11-,13-/m0/s1
- SMILES
[H]N1C(=C\C(C[C@@]1([H])C(O)=O)=C(/[H])\C=[N+]1/[C@@H](CC2=CC(O)=C(O)C=C12)C(O)=O)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 4.73e-02 g/l
- LogS (ALOGPS)
- -3.95
- LogP (ALOGPS)
- 0.86
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 4
- Polar Surface Area
- 167.39999999999998
- Refractivity
- 106.72429999999997
- Polarizability
- 37.93160639262235
- Formal Charge
- 1
- Physiological Charge
- -1
- pKa (strongest basic)
- 1.21572394932017
- pKa (strongest acidic)
- 2.4975392839712525
- Number of Rings
- 3
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
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 | |
---|---|---|---|---|
Isobetanidin | N-containing compounds | Alkaloids | Betalains | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Indoles and derivatives
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Indolecarboxylic acids and derivatives
- Direct Parent Name
- Indolecarboxylic acids
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acids", "Dialkylamines", "Enamines", "Hydrocarbon derivatives", "L-alpha-amino acids", "Organic cations", "Organic oxides", "Shiff bases", "Tetrahydropyridines", "Tricarboxylic acids and derivatives"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Alpha-amino acid", "Alpha-amino acid or derivatives", "Amine", "Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Enamine", "Hydrocarbon derivative", "Hydropyridine", "Indolecarboxylic acid", "L-alpha-amino acid", "Organic cation", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Phenol", "Secondary aliphatic amine", "Shiff base", "Tetrahydropyridine", "Tricarboxylic acid or derivatives"]
Spectra from Online Resources
No spectra information available
Food Sources
Name | Group | |||
---|---|---|---|---|
Swiss chard | Vegetables, Leaf vegetables | Publications | Show |
Food Sources of its Food Phytochemical(s)
Food Phytochemical | Food Source | Food Source Group | |||
---|---|---|---|---|---|
Isobetanidin | 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 | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Isobetanidin | Isobetanidin | human rat | plasma, urine | unchanged | Not Available | Not Available | <1% | C18H17N2O8 | 389.097941936 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value | |||
---|---|---|---|---|---|---|
Isobetanidin | Isobetanidin | Age | Not studied | |||
Isobetanidin | Isobetanidin | Bmi | Not studied | |||
Isobetanidin | Isobetanidin | Ethnicity | Not studied | |||
Isobetanidin | Isobetanidin | Genotype | Not studied | |||
Isobetanidin | Isobetanidin | Health_status | Not studied | |||
Isobetanidin | Isobetanidin | Microbiota | Not studied | |||
Isobetanidin | Isobetanidin | Sex | Not studied | |||
Isobetanidin | Isobetanidin | Smoking | Not studied |