precursor
Showing entry for 2,15,17-tridecarboxy-betanin
Identification
- PhytoHub ID
- PHUB000420
- Name
- 2,15,17-tridecarboxy-betanin
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 419.453
- Monoisotopic Mass
- 419.181277638
- Chemical Formula
- C21H27N2O7
- IUPAC Name
- (1E)-1-{2-[(4E)-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-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
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
- 43.805507578676966
- Formal Charge
- 1
- Physiological Charge
- 2
- pKa (strongest basic)
- 8.254160831705668
- pKa (strongest acidic)
- 8.940575060650726
External Links
No external links
Taxonomy
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Betalains
Spectra
No spectra information available
Food Sources
No food source information available
Metabolism
No metabolism information available