4-[(1E)-2-(2-carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indol-1-yl)ethenyl]pyridine-2,6-dicarboxylic acid
AlkaPlorer ID: AK420944
Synonym: None
IUPAC Name: 4-[2-[(2R)-2-carboxy-6-hydroxy-5-[(2S,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
Structure
SMILES: O=C(O)C1=CC(C=CN2C3=CC(O)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3C[C@@H]2C(=O)O)=CC(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/h1-4,6-7,14,17-20,24,27-31H,5,8H2,(H,32,33)(H,34,35)(H,36,37)/t14-,17-,18-,19+,20-,24-/m1/s1
InChIKey: JGRJFJIJVQCUMW-UAOVTKRBSA-N
Reference
Neobetanin: isolation and identification from Beta vulgaris
PubChem CID: 163191116
LOTUS: LTS0013419
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Beta vulgaris | Beta | Chenopodiaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 548.4570000000002
TPSA？: 247.64
MolLogP？: -1.1511000000000002
Number of H-Donors: 8
Number of H-Acceptors: 12
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|