12-hydroxylauric acid   Click here for help

GtoPdb Ligand ID: 6922

PDB Ligand
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 57.53
Molecular weight 216.17
XLogP 3.53
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OCCCCCCCCCCCC(=O)O
Isomeric SMILES OCCCCCCCCCCCC(=O)O
InChI InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)
InChI Key ZDHCZVWCTKTBRY-UHFFFAOYSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
12-Hydroxydodecanoic acid
Database Links Click here for help
CAS Registry No. 505-95-3 (source: Scifinder)
ChEBI CHEBI:39567
ChEMBL Ligand CHEMBL55068
GtoPdb PubChem SID 178103504
PubChem CID 79034
RCSB PDB Ligand 12H
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