1. Primary Information
| English name: | 1-Benzopyrylium, 5-[[6-O-(2-carboxyacetyl)-beta-D-glucopyranosyl]oxy]-3-[[2-O-beta-D-glucopyranosyl-6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-7-hydroxy-2-(4-hydroxyphenyl)- |
| CAS No.: | 218963-76-9 |
| Molecular formula: | C45H49O25+ |
| Molecular weight: | 989.9 g/mol |
| SMILES: | C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC=C(C=C6)O)OC7C(C(C(C(O7)CO)O)O)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≥98% | 3600 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)chromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
4.2 InChI
InChI=1S/C45H48O25/c46-15-27-33(54)36(57)40(61)44(67-27)70-42-38(59)35(56)29(16-62-31(52)10-3-18-1-6-20(47)7-2-18)69-45(42)66-26-13-23-24(64-41(26)19-4-8-21(48)9-5-19)11-22(49)12-25(23)65-43-39(60)37(58)34(55)28(68-43)17-63-32(53)14-30(50)51/h1-13,27-29,33-40,42-46,54-61H,14-17H2,(H3-,47,48,49,50,51,52)/p+1/t27-,28-,29-,33-,34-,35-,36+,37+,38+,39-,40-,42-,43-,44+,45-/m1/s1
4.3 InChIKey
MEMCAMOQDXSLTL-MKSLPENWSA-O
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC=C(C=C6)O)OC7C(C(C(C(O7)CO)O)O)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)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC=C(C=C6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O
