Neobetanin
precursor
Showing entry for Neobetanin
Identification
- PhytoHub ID
- PHUB000409
- Name
- Neobetanin
- Synonyms
- neobetanidin 5-O-beta-glucoside
- CAS Number
- 71199-29-6
- Average Mass
- 548.457
- Monoisotopic Mass
- 548.127838841
- Chemical Formula
- C24H24N2O13
- IUPAC Name
- 4-[(E)-2-[(2S)-2-carboxy-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl]ethenyl]pyridine-2,6-dicarboxylic acid
- InChI Key
- JGRJFJIJVQCUMW-KPIVEDDKSA-N
- InChI Identifier
InChI=1S/C24H24N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-4,6-7,14,17-20,24,27-31H,5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+/t14-,17+,18+,19-,20+,24?/m0/s1
- SMILES
OC[C@H]1OC(OC2=C(O)C=C3N(\C=C\C4=CC(=NC(=C4)C(O)=O)C(O)=O)[C@@H](CC3=C2)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.14e+00 g/l
- LogS (ALOGPS)
- -2.68
- LogP (ALOGPS)
- -0.15
- Hydrogen Acceptors
- 15
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 8
- Polar Surface Area
- 247.63999999999996
- Refractivity
- 126.80449999999995
- Polarizability
- 52.52752006905429
- Formal Charge
- 0
- Physiological Charge
- -3
- pKa (strongest basic)
- -3.648395365880349
- pKa (strongest acidic)
- 2.732648404738295
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
Neobetanin