precursor
Showing entry for 2,15,17-tridecarboxy-neobetanin
Identification
- PhytoHub ID
- PHUB000421
- Name
- 2,15,17-tridecarboxy-neobetanin
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 416.43
- Monoisotopic Mass
- 416.158351121
- Chemical Formula
- C21H24N2O7
- IUPAC Name
- (3R,4S,5S,6R)-2-({6-hydroxy-1-[(E)-2-(pyridin-4-yl)ethenyl]-2,3-dihydroindol-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
- InChI Key
- BMUOFBGZOHQQKC-KVOCSKHESA-N
- InChI Identifier
InChI=1S/C21H24N2O7/c24-11-17-18(26)19(27)20(28)21(30-17)29-16-9-13-4-8-23(14(13)10-15(16)25)7-3-12-1-5-22-6-2-12/h1-3,5-7,9-10,17-21,24-28H,4,8,11H2/b7-3+/t17-,18-,19+,20-,21?/m1/s1
- SMILES
OC[C@H]1OC(OC2=C(O)C=C3N(CCC3=C2)\C=C\C2=CC=NC=C2)[C@H](O)[C@@H](O)[C@@H]1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 3.32e+00 g/l
- LogS (ALOGPS)
- -2.10
- LogP (ALOGPS)
- 0.16
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 5
- Polar Surface Area
- 135.74
- Refractivity
- 107.20619999999998
- Polarizability
- 42.52635728225486
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 5.168347662604483
- pKa (strongest acidic)
- 10.180576677922318
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