PRD_900090
sucralose
| Created: | 2020-05-08 |
| Last modified: | 2020-07-29 |
PRD_900090 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 4RZT.
Find Related PDB Entries |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 42 |
| Chiral Atom Count | 9 |
| Bond Count | 43 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | sucralose |
| Systematic Name (OpenEye OEToolkits) | (2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-5-chloranyl-6-(hydroxymethyl)o xane-3,4-diol |
| Formula | C12 H19 Cl3 O8 |
| Molecular Weight | 397.633 |
| Type | SACCHARIDE |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | ClC2C(OC(OC1(OC(C(O)C1O)CCl)CCl)C(O)C2O)CO |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](O[C]2(CCl)O[CH](CCl)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O |
| Canonical SMILES | CACTVS | 3.385 | OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl |
| Canonical SMILES | OpenEye OEToolkits | 1.7.6 | C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CCl)O)O)CCl)O)O)Cl)O |
| InChI | InChI | 1.03 | InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-, 8+,9-,10+,11-,12+/m1/s1 |
| InChIKey | InChI | 1.03 | BAQAVOSOZGMPRM-QBMZZYIRSA-N |
Drug Info: DrugBank
| DrugBank ID | DB15049 |
|---|---|
| Name | Sucralose |
| Groups | experimental |
| Description | Sucralose is an artificial sweetener used as a sugar substitute. |
| Synonyms |
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| Categories |
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| CAS number | 56038-13-2 |
Related Resource References
| Resource Name | Reference |
|---|---|
| Pharos | CHEMBL3185084 |
| PubChem | 71485 |
| ChEMBL | CHEMBL3185084 |
| ChEBI | CHEBI:32159 |
| CCDC/CSD | KANJOY, KANJOY01 |
