palmitoyl-CoA   Click here for help

GtoPdb Ligand ID: 6765

Synonyms: palmitoyl coenzyme A
PDB Ligand
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 23
Hydrogen bond donors 9
Rotatable bonds 36
Topological polar surface area 418.36
Molecular weight 1005.34
XLogP 1.58
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(COP(=O)(OP(=O)(OCC1OC(C(C1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
Isomeric SMILES CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
InChI InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/m1/s1
InChI Key MNBKLUUYKPBKDU-BBECNAHFSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] hexadecanethioate
Synonyms Click here for help
palmitoyl coenzyme A
Database Links Click here for help
CAS Registry No. 1763-10-6 (source: Scifinder)
ChEBI CHEBI:15525
GtoPdb PubChem SID 178103375
PubChem CID 644109
RCSB PDB Ligand PKZ
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Wikipedia Palmitoyl-CoA