precursor
Showing entry for 2,17-didecarboxy-isobetanin
Identification
- PhytoHub ID
- PHUB000418
- Name
- 2,17-didecarboxy-isobetanin
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 463.462
- Monoisotopic Mass
- 463.171106878
- Chemical Formula
- C22H27N2O9
- IUPAC Name
- (1E)-1-{2-[(2S,4E)-2-carboxy-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
- XEDJMNDIFSUTPP-GMYKNNPYSA-O
- InChI Identifier
InChI=1S/C22H26N2O9/c25-10-17-18(27)19(28)20(29)22(33-17)32-16-8-12-3-6-24(14(12)9-15(16)26)5-2-11-1-4-23-13(7-11)21(30)31/h1-2,4-5,8-9,13,17-20,22,25,27-29H,3,6-7,10H2,(H2,26,30,31)/p+1/t13-,17+,18+,19-,20+,22?/m0/s1
- SMILES
[H]N1C=C\C(C[C@@]1([H])C(O)=O)=C\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)
- 4.83e-01 g/l
- LogS (ALOGPS)
- -3.01
- LogP (ALOGPS)
- -1.66
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 5
- Polar Surface Area
- 171.95
- Refractivity
- 125.73349999999998
- Polarizability
- 46.50756465696618
- Formal Charge
- 1
- Physiological Charge
- 1
- pKa (strongest basic)
- 8.241827192470987
- pKa (strongest acidic)
- 1.1987714631204307
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