precursor
Showing entry for 17-decarboxy-isobetanin
Identification
- PhytoHub ID
- PHUB000414
- Name
- 17-decarboxy-isobetanin
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 507.471
- Monoisotopic Mass
- 507.160936118
- Chemical Formula
- C23H27N2O11
- IUPAC Name
- (1E,2R)-2-carboxy-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
- ODZSVTKJEOTEJA-LQBZLAGRSA-O
- InChI Identifier
InChI=1S/C23H26N2O11/c26-9-17-18(28)19(29)20(30)23(36-17)35-16-7-11-6-14(22(33)34)25(13(11)8-15(16)27)4-2-10-1-3-24-12(5-10)21(31)32/h1-4,7-8,12,14,17-20,23,26,28-30H,5-6,9H2,(H3,27,31,32,33,34)/p+1/t12-,14+,17+,18+,19-,20+,23?/m0/s1
- SMILES
[H]N1C=C\C(C[C@@]1([H])C(O)=O)=C(/[H])\C=[N+]1\C2=CC(O)=C(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2C[C@]1([H])C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 7.87e-01 g/l
- LogS (ALOGPS)
- -2.84
- LogP (ALOGPS)
- -0.09
- Hydrogen Acceptors
- 12
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 6
- Polar Surface Area
- 209.24999999999997
- Refractivity
- 131.5634
- Polarizability
- 49.39268328611884
- Formal Charge
- 1
- Physiological Charge
- 0
- pKa (strongest basic)
- 8.11685526146655
- pKa (strongest acidic)
- 0.8398749569041111
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