UFK
Cinnamtannin B1
| Created: | 2021-02-12 |
| Last modified: | 2021-08-18 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 99 |
| Chiral Atom Count | 8 |
| Bond Count | 108 |
| Aromatic Bond Count | 36 |
Chemical Component Summary | |
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| Name | Cinnamtannin B1 |
| Formula | C45 H36 O18 |
| Molecular Weight | 864.757 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | O[CH]1Cc2c(O)cc(O)c([CH]3[CH](O)[CH](Oc4c3c(O)cc5O[C]6(Oc7cc(O)cc(O)c7[CH]([CH]6O)c45)c8ccc(O)c(O)c8)c9ccc(O)c(O)c9)c2O[CH]1c%10ccc(O)c(O)c%10 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1C2C(Cc3c(cc(c(c3O2)C4c5c(cc6c(c5OC(C4O)c7ccc(c(c7)O)O)C8c9c(cc(cc9OC(C8O)(O6)c1ccc(c(c1)O)O)O)O)O)O)O)O)O)O |
| Canonical SMILES | CACTVS | 3.385 | O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc5O[C@@]6(Oc7cc(O)cc(O)c7[C@@H]([C@H]6O)c45)c8ccc(O)c(O)c8)c9ccc(O)c(O)c9)c2O[C@@H]1c%10ccc(O)c(O)c%10 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(c(c3O2)[C@H]4c5c(cc6c(c5O[C@@H]([C@@H]4O)c7ccc(c(c7)O)O)[C@H]8c9c(cc(cc9O[C@]([C@@H]8O)(O6)c1ccc(c(c1)O)O)O)O)O)O)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37+,38-,39-,40-,41-,44-,45+/m1/s1 |
| InChIKey | InChI | 1.03 | BYSRPHRKESMCPO-LQNPQWRQSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 475277 |
| ChEMBL | CHEMBL540956 |
| ChEBI | CHEBI:69304 |
