1. Primary Information
| English name: | Quercetin 3-Caffeylrobinobioside |
| CAS No.: | 957110-26-8 |
| Molecular formula: | C36H36O19 |
| Molecular weight: | 772.7 g/mol |
| SMILES: | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)OC(=O)C=CC6=CC(=C(C=C6)O)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥95% | 4560 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
4.2 InChI
InChI=1S/C36H36O19/c1-13-32(54-24(43)7-3-14-2-5-17(38)19(40)8-14)29(47)31(49)35(51-13)50-12-23-26(44)28(46)30(48)36(53-23)55-34-27(45)25-21(42)10-16(37)11-22(25)52-33(34)15-4-6-18(39)20(41)9-15/h2-11,13,23,26,28-32,35-42,44,46-49H,12H2,1H3/b7-3+/t13-,23+,26-,28-,29-,30+,31+,32-,35+,36-/m0/s1
4.3 InChIKey
DLYWVZSZZMLYSR-QYJZUGQHSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)OC(=O)C=CC6=CC(=C(C=C6)O)O
4.5 Isomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)OC(=O)/C=C/C6=CC(=C(C=C6)O)O
