PRD_900041
beta-allolactose
| Created: | 2020-05-08 |
| Last modified: | 2020-07-29 |
PRD_900041 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 1JZ8.
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 | beta-allolactose |
| Systematic Name (OpenEye OEToolkits) | (2~{R},3~{R},4~{S},5~{S},6~{R})-6-[[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy methyl]oxane-2,3,4,5-tetrol |
| Formula | C12 H22 O11 |
| Molecular Weight | 342.296 |
| Type | SACCHARIDE |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2(OCC1C(C(C(C(O)O1)O)O)O)C(O)C(O)C(O)C(O2)CO |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](OC[CH]2O[CH](O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O |
| Canonical SMILES | CACTVS | 3.385 | OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-, 10-,11-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | DLRVVLDZNNYCBX-VHBGUFLRSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 446588 |
| ChEBI | CHEBI:36230 |
