1. Primary Information
| English name: | Myricadenin A |
| CAS No.: | 1612239-23-2 |
| Molecular formula: | C39H40O17 |
| Molecular weight: | 780.7 g/mol |
| SMILES: | C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)OC(=O)C=CC4=CC=C(C=C4)O)O)CO)OC(=O)C=CC5=CC=C(C=C5)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≥97.5% | 5120 | 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,6R)-3,4-dihydroxy-6-[(2S,3S,4S,5R)-3-hydroxy-2,5-bis(hydroxymethyl)-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChI
InChI=1S/C39H40O17/c40-19-28-35(53-31(46)17-8-23-3-12-26(43)13-4-23)37(50)39(21-41,55-28)56-38-36(54-32(47)18-9-24-5-14-27(44)15-6-24)34(49)33(48)29(52-38)20-51-30(45)16-7-22-1-10-25(42)11-2-22/h1-18,28-29,33-38,40-44,48-50H,19-21H2/b16-7+,17-8+,18-9+/t28-,29-,33-,34+,35-,36-,37+,38-,39+/m1/s1
4.3 InChIKey
SMVZSPTUXANNGQ-OHRRTPEXSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)OC(=O)C=CC4=CC=C(C=C4)O)O)CO)OC(=O)C=CC5=CC=C(C=C5)O)O)O)O
4.5 Isomeric SMILES
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)OC(=O)/C=C/C4=CC=C(C=C4)O)O)CO)OC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O
