pantothenic acid   Click here for help

GtoPdb Ligand ID: 4668

Synonyms: pantothenate | vitamin B5
PDB Ligand
Compound class: Metabolite
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 7
Topological polar surface area 106.86
Molecular weight 219.11
XLogP -1.34
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCC(C(C(=O)NCCC(=O)O)O)(C)C
Isomeric SMILES OCC([C@H](C(=O)NCCC(=O)O)O)(C)C
InChI InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
InChI Key GHOKWGTUZJEAQD-ZETCQYMHSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel