sucrose   Click here for help

GtoPdb Ligand ID: 5411

Synonyms: saccharose
PDB Ligand
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 11
Hydrogen bond donors 8
Rotatable bonds 5
Topological polar surface area 189.53
Molecular weight 342.12
XLogP -3.28
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES OCC1OC(C(C1O)O)(CO)OC1OC(CO)C(C(C1O)O)O
Isomeric SMILES OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
InChI Key CZMRCDWAGMRECN-UGDNZRGBSA-N
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms Click here for help
saccharose
Database Links Click here for help
CAS Registry No. 57-50-1
ChEBI CHEBI:17992
ChEMBL Ligand CHEMBL253582
DrugBank Ligand DB02772
DrugCentral Ligand 4610
GtoPdb PubChem SID 178102064
PubChem CID 5988
RCSB PDB Ligand SUC
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Wikipedia Sucrose