precursor
Showing entry for 2,17-didecarboxy-neobetanin
Identification
- PhytoHub ID
- PHUB000419
- Name
- 2,17-didecarboxy-neobetanin
- Synonyms
- Not Available
- CAS Number
- 852290-55-2
- Average Mass
- 462.455
- Monoisotopic Mass
- 462.163830425
- Chemical Formula
- C22H26N2O9
- IUPAC Name
- Not Available
- InChI Key
- OUFNNXJRFIGQFM-RXHCNIIASA-N
- 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/h1-2,4-5,7-9,12,14,17-20,22,25-29H,3,6,10H2,(H,30,31)/b5-2+/t12?,14?,17-,18-,19+,20-,22?/m1/s1
- SMILES
OC[C@H]1OC(OC2=CC3CCN(\C=C\C4=CC(=NC=C4)C(O)=O)C3C=C2O)[C@H](O)[C@@H](O)[C@@H]1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.26e+00 g/l
- LogS (ALOGPS)
- -2.31
- LogP (ALOGPS)
- -0.81
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 6
- Polar Surface Area
- 173.04
- Refractivity
- 116.20739999999995
- Polarizability
- 46.54020437320693
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 7.213232213045055
- pKa (strongest acidic)
- 0.7047682477383255
External Links
- ReSpect
- 007213
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