oleoyl-thiophosphate   Click here for help

GtoPdb Ligand ID: 6983

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 51
Topological polar surface area 121.85
Molecular weight 906.69
XLogP 24.69
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCCC=CCCCCCCCC(=O)OP(=O)(SC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
Isomeric SMILES CCCCCCCC/C=C\CCCCCCCC(=O)OP(=O)(SC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI InChI=1S/C54H99O6PS/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52(55)59-61(58,60-53(56)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)62-54(57)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30H,4-24,31-51H2,1-3H3/b28-25-,29-26-,30-27-
InChI Key VZTWVTAPKVGVJL-IUPFWZBJSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[[(Z)-octadec-9-enoyl]oxy-[(Z)-octadec-9-enoyl]sulfanylphosphoryl] (Z)-octadec-9-enoate
Database Links Click here for help
GtoPdb PubChem SID 178103562
PubChem CID 73755251
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