Betanidin; 14,15-Didehydro, 5-O-β-D-glucopyranoside
AlkaPlorer ID: AK290565
Synonym: Neobetanin
IUPAC Name: 1-[2-(2,6-dicarboxypyridin-1-ium-4-yl)ethenyl]-6-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindole-2-carboxylate
Structure
SMILES: O=C(O)C1=CC(=C/C=[N+]2/C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)[O-])C=C(C(=O)O)N1
InChI: 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/h1-4,6-7,14,17-20,24,27,29-31H,5,8H2,(H4,28,32,33,34,35,36,37)
InChIKey: KRZLUOUGQYWELW-UHFFFAOYSA-N
Reference
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Opuntia ficus-indica | Opuntia | Cactaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Phytolacca bogotensis | Phytolacca | Phytolaccaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Portulaca grandiflora | Portulaca | Portulacaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 548.4570000000003
TPSA？: 249.38
MolLogP？: -3.573099999999994
Number of H-Donors: 8
Number of H-Acceptors: 12
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|