PRD_900115
4beta-beta-mannobiose
| Created: | 2020-05-08 |
| Last modified: | 2020-07-29 |
PRD_900115 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 1QNR.
Find Related PDB Entries |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 45 |
| Chiral Atom Count | 10 |
| Bond Count | 46 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | 4beta-beta-mannobiose |
| Systematic Name (OpenEye OEToolkits) | (2R,3S,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxane-2,3,4-trio l |
| Formula | C12 H22 O11 |
| Molecular Weight | 342.296 |
| Type | SACCHARIDE |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O(C1C(OC(O)C(O)C1O)CO)C2OC(C(O)C(O)C2O)CO |
| SMILES | CACTVS | 3.341 | OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O |
| Canonical SMILES | CACTVS | 3.341 | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O |
| Canonical SMILES | OpenEye OEToolkits | 1.5.0 | C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O)CO)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+ ,10-,11-,12+/m1/s1 |
| InChIKey | InChI | 1.03 | GUBGYTABKSRVRQ-PZPXDAEZSA-N |
Drug Info: DrugBank
| DrugBank ID | DB01687 |
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| Name | beta-Mannobiose |
| Groups | experimental |
| Synonyms |
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Related Resource References
| Resource Name | Reference |
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| PubChem | 448165 |
| ChEBI | CHEBI:28085 |
