myo-inositol   

GtoPdb Ligand ID: 4495

Synonyms: D-myo-inositol
Comment: PubChem CID 892 shows the non-chiral inositol structure
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 6
Rotatable bonds 0
Topological polar surface area 121.38
Molecular weight 180.06
XLogP -1.46
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OC1C(O)C(O)C(C(C1O)O)O
Isomeric SMILES O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O
InChI InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
InChI Key CDAISMWEOUEBRE-GPIVLXJGSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(1R,2R,3r,4S,5S,6s)-cyclohexane-1,2,3,4,5,6-hexol
Synonyms
D-myo-inositol
Database Links
CAS Registry No. 87-89-8 (source: Scifinder)
ChEBI CHEBI:17268
ChEMBL Ligand CHEMBL1222251
DrugBank Ligand DB03106
DrugCentral Ligand 1444
GtoPdb PubChem SID 178101223
PubChem CID 892
RCSB PDB Ligand INS
Search Google for chemical match using the InChIKey CDAISMWEOUEBRE-GPIVLXJGSA-N
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Search UniChem for chemical match using the InChIKey CDAISMWEOUEBRE-GPIVLXJGSA-N
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Wikipedia Inositol