A1LXC
Summary
| Name: | Salvianolic Acid B |
| Formula: | C36 H32 O16 |
| Formal charge: | 0 |
| Formula weight: | 720.63 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-[3-[(2~{S},3~{S})-2-[3,4-bis(oxidanyl)phenyl]-3-[(2~{R})-3-[3,4-bis(oxidanyl)phenyl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]oxycarbonyl-7-oxidanyl-2,3-dihydro-1-benzofuran-4-yl]propanoyloxy]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C36H32O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-4,6-9,11-12,15,27-28,31-32,37-43H,5,10,13-14H2,(H,45,46)(H,47,48)/t27-,28-,31+,32-/m1/s1 |
| InChIKey | InChI | 1.06 | JUFYZLWTPPZFMH-MZBUKOFNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)CCc2ccc(O)c3O[C@@H]([C@@H](C(=O)O[C@H](Cc4ccc(O)c(O)c4)C(O)=O)c23)c5ccc(O)c(O)c5 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](Cc1ccc(O)c(O)c1)OC(=O)CCc2ccc(O)c3O[CH]([CH](C(=O)O[CH](Cc4ccc(O)c(O)c4)C(O)=O)c23)c5ccc(O)c(O)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1C[C@H](C(=O)O)OC(=O)CCc2ccc(c3c2[C@@H]([C@H](O3)c4ccc(c(c4)O)O)C(=O)O[C@H](Cc5ccc(c(c5)O)O)C(=O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1CC(C(=O)O)OC(=O)CCc2ccc(c3c2C(C(O3)c4ccc(c(c4)O)O)C(=O)OC(Cc5ccc(c(c5)O)O)C(=O)O)O)O)O |
