1. Primary Information
| English name: | Brandioside |
| CAS No.: | 133393-81-4 |
| Molecular formula: | C37H48O20 |
| Molecular weight: | 812.8 g/mol |
| SMILES: | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)OC(=O)C)OC4C(C(C(C(O4)C)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O |
| Structural class: | |
| Other identifiers: |
(beta-(3',4'-dihydroxyphenyl)ethyl)-(2-O-acetyl)-(3,6-O-di-alpha-L-rhamnopyransoyl)-(4-O-caffeoyl)-beta-D-glucopyranoside 2'-O-acetylpoliumoside brandioside |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Purchase | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥97% | 2400 | Buy now | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
4.2 InChI
InChI=1S/C37H48O20/c1-15-26(44)28(46)30(48)35(52-15)51-14-24-32(56-25(43)9-6-18-4-7-20(39)22(41)12-18)33(57-36-31(49)29(47)27(45)16(2)53-36)34(54-17(3)38)37(55-24)50-11-10-19-5-8-21(40)23(42)13-19/h4-9,12-13,15-16,24,26-37,39-42,44-49H,10-11,14H2,1-3H3/b9-6+
4.3 InChIKey
RIHCCESRYIALPG-RMKNXTFCSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)OC(=O)C)OC4C(C(C(C(O4)C)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O
4.5 Isomeric SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)OC(=O)C)OC4C(C(C(C(O4)C)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O
