1. Primary Information
| English name: | 3-o-Sambubiosyl-5-O-glucosyl cyanidin |
| CAS No.: | 53925-33-0 |
| Molecular formula: | C32H39ClO20 |
| Molecular weight: | 779.1 g/mol |
| SMILES: | C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)CO)O)O)O)O)O.[Cl-] |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥98% | 7680 | 2-8℃ | in stock | - |
| Kehua Intelligence | 5mg | HPLC≥90% | 3040 | 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,5S,6R)-2-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride
4.2 InChI
InChI=1S/C32H38O20.ClH/c33-7-19-22(40)24(42)27(45)31(50-19)48-17-5-11(35)4-16-12(17)6-18(28(47-16)10-1-2-13(36)14(37)3-10)49-32-29(25(43)23(41)20(8-34)51-32)52-30-26(44)21(39)15(38)9-46-30;/h1-6,15,19-27,29-34,38-45H,7-9H2,(H2-,35,36,37);1H/t15-,19-,20-,21+,22-,23-,24+,25+,26-,27-,29-,30+,31-,32-;/m1./s1
4.3 InChIKey
UFUFUUOWFABDAK-JTEBGWLPSA-N
4.4 Canonical SMILES
C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)CO)O)O)O)O)O.[Cl-]
4.5 Isomeric SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)CO)O)O)O)O)O.[Cl-]
