precursor
Showing entry for 17-decarboxy-neobetanin
Identification
- PhytoHub ID
- PHUB000415
- Name
- 17-decarboxy-neobetanin
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 504.448
- Monoisotopic Mass
- 504.138009601
- Chemical Formula
- C23H24N2O11
- IUPAC Name
- (2S)-1-[(E)-2-(2-carboxypyridin-4-yl)ethenyl]-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydroindole-2-carboxylic acid
- InChI Key
- WJEMSCKDKUZHHE-JSBLLWMQSA-N
- InChI Identifier
InChI=1S/C23H24N2O11/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/h1-5,7-8,14,17-20,23,26-30H,6,9H2,(H,31,32)(H,33,34)/b4-2+/t14-,17+,18+,19-,20+,23?/m0/s1
- SMILES
[H][C@]1(CC2=C(C=C(O)C(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)N1\C=C\C1=CC=NC(=C1)C(O)=O)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.43e+00 g/l
- LogS (ALOGPS)
- -2.55
- LogP (ALOGPS)
- -0.22
- Hydrogen Acceptors
- 13
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 7
- Polar Surface Area
- 210.33999999999997
- Refractivity
- 119.92029999999994
- Polarizability
- 48.57465302453001
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -2.981092354907698
- pKa (strongest acidic)
- 2.9719514953526205
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