1. Primary Information
| English name: | 3,4,5-Trihydroxyallylbenzene 3,4-di-O-glucoside |
| CAS No.: | 2172431-63-7 |
| Molecular formula: | C21H30O13 |
| Molecular weight: | 490.5 g/mol |
| SMILES: | C=CCC1=CC(=C(C(=C1)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥96.5% | 5760 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-5-prop-2-enyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
4.2 InChI
InChI=1S/C21H30O13/c1-2-3-8-4-9(24)19(34-21-18(30)16(28)14(26)12(7-23)33-21)10(5-8)31-20-17(29)15(27)13(25)11(6-22)32-20/h2,4-5,11-18,20-30H,1,3,6-7H2/t11-,12-,13-,14-,15+,16+,17-,18-,20-,21+/m1/s1
4.3 InChIKey
SKCFHQIJSVZZQW-CIFMYMHHSA-N
4.4 Canonical SMILES
C=CCC1=CC(=C(C(=C1)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)O
4.5 Isomeric SMILES
C=CCC1=CC(=C(C(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
