Isobetanidin
precursor
Showing entry for Isobetanidin
Identification
- PhytoHub ID
- PHUB000408
- Name
- Isobetanidin
- 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-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-1λ⁵-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
- 37.57901425241041
- Formal Charge
- 1
- Physiological Charge
- -1
- pKa (strongest basic)
- 0.056474121987054926
- pKa (strongest acidic)
- 1.5481899299767075
External Links
- PubChem
- 441602
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
Isobetanidin