precursor
Showing entry for Betanidin
Identification
- PhytoHub ID
- PHUB000407
- Name
- Betanidin
- Synonyms
- Not Available
- CAS Number
- 2181-76-2
- Average Mass
- 388.332
- Monoisotopic Mass
- 388.090665483
- Chemical Formula
- C18H16N2O8
- IUPAC Name
- Not Available
- 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)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- 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)
- 0.056474121987054704
- pKa (strongest acidic)
- 1.548189929976708
Taxonomy
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Betalains
Spectra
No spectra information available
Food Sources
Name | Group | |||
---|---|---|---|---|
Swiss chard | Vegetables, Leaf vegetables | Publications | Show |
Metabolism
No metabolism information available