Betanidin
precursor
Showing entry for Betanidin
Identification
- PhytoHub ID
- PHUB000407
- Name
- Betanidin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- 2181-76-2
- Average Mass
- 388.332
- Monoisotopic Mass
- 388.090665483
- Chemical Formula
- C18H16N2O8
- IUPAC Name
- (1Z,2R)-1-{2-[(2R,4Z)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate
- InChI Key
- XHJKHSXHWJCBLX-DGCLKSJQSA-N
- 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)/t11-,13-/m1/s1
- SMILES
OC(=O)[C@H]1C\C(=C\C=[N+]2\[C@H](CC3=C2C=C(O)C(O)=C3)C([O-])=O)C=C(N1)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 5.19e-02 g/l
- LogS (ALOGPS)
- -3.93
- LogP (ALOGPS)
- 0.49
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 4
- Polar Surface Area
- 170.23
- Refractivity
- 117.56139999999998
- Polarizability
- 36.92119468037287
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- 1.21572394932017
- pKa (strongest acidic)
- 2.497539283971253
- Number of Rings
- 3
- Rule of Five
- Yes
- 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 | |
---|---|---|---|---|
Betanidin | N-containing compounds | Alkaloids | Betalains | Show Food Phytochemical |
Betanin | N-containing compounds | Alkaloids | Betalains | Show Food Phytochemical |
Spectra from Phytohub
Food Sources
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found