precursor
Showing entry for 2-decarboxy-isobetanin
Identification
- PhytoHub ID
- PHUB000411
- Name
- 2-decarboxy-isobetanin
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 507.471
- Monoisotopic Mass
- 507.160936118
- Chemical Formula
- C23H27N2O11
- IUPAC Name
- (1E)-1-{2-[(2S,4E)-2,6-dicarboxy-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
- LHFIVCHVGBRMCE-IMUROLJVSA-O
- InChI Identifier
InChI=1S/C23H26N2O11/c26-9-17-18(28)19(29)20(30)23(36-17)35-16-7-11-2-4-25(14(11)8-15(16)27)3-1-10-5-12(21(31)32)24-13(6-10)22(33)34/h1,3,5,7-8,13,17-20,23,26,28-30H,2,4,6,9H2,(H3,27,31,32,33,34)/p+1/t13-,17+,18+,19-,20+,23?/m0/s1
- SMILES
[H]N1C(=C\C(C[C@@]1([H])C(O)=O)=C(/[H])\C=[N+]1/CCC2=CC(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C12)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 4.91e-01 g/l
- LogS (ALOGPS)
- -3.04
- LogP (ALOGPS)
- -0.89
- Hydrogen Acceptors
- 12
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 6
- Polar Surface Area
- 209.24999999999997
- Refractivity
- 133.0388
- Polarizability
- 49.981083336935825
- Formal Charge
- 1
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.981092354907908
- pKa (strongest acidic)
- 3.2154170346601214
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