N-oleoyldopamine   Click here for help

GtoPdb Ligand ID: 5552

Abbreviated name: OLDA
Synonyms: N-oleoyl dopamine
Compound class: Metabolite
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 3
Rotatable bonds 19
Topological polar surface area 69.56
Molecular weight 417.32
XLogP 9.2
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCCC=CCCCCCCCC(=O)NCCc1ccc(c(c1)O)O
Isomeric SMILES CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(c(c1)O)O
InChI InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h9-10,18-19,22,28-29H,2-8,11-17,20-21H2,1H3,(H,27,30)/b10-9-
InChI Key QQBPLXNESPTPNU-KTKRTIGZSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel