(3,4-Dihydroxyphenyl)acetic acid; 3-Me ether, nitrile, 4-O-[β-D-glucopyranosyl-(1→6)-β-D-glucopyranoside]
AlkaPlorer ID: AK296392
Synonym: Homovanillonitrile gentiobioside, Adenophoraside B
IUPAC Name: 2-[3-methoxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]acetonitrile
Structure
SMILES: COC1=CC(CC#N)=CC=C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChI: InChI=1S/C21H29NO12/c1-30-11-6-9(4-5-22)2-3-10(11)32-21-19(29)17(27)15(25)13(34-21)8-31-20-18(28)16(26)14(24)12(7-23)33-20/h2-3,6,12-21,23-29H,4,7-8H2,1H3
InChIKey: AQZGCBZHOHPZPO-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Adenophora | Campanulaceae | Asterales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| None | Adenophora | Campanulaceae | Asterales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 487.45800000000014
TPSA？: 211.55
MolLogP？: -3.235819999999998
Number of H-Donors: 7
Number of H-Acceptors: 13
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|