Palmitoyl-CoA
Athanor · official
C37H66N7O17P3S · 1005.9 g/mol
IUPAC name: 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
Also called beta-oxidation, palmitoyl coenzyme A
Names and identifiers
- IUPAC name
- 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
- beta-oxidation, palmitoyl coenzyme A, palmitoyl CoA
+ 35 more
hexadecanoyl CoA, Coenzyme A, S-hexadecanoate, DTXSID701027137, Coenzyme A, Palmitoyl, CHEBI:15525, Palmityl CoA, 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, CoA, Palmitoyl, CoA, Palmityl, CoA, Hexadecanoyl, 3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(hexadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate), 3'-phosphoadenosine 5'-(3-((3R)-4-((3-((2-(hexadecanoylsulfanyl)ethyl)amino)-3-oxopropyl)amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate), 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, RefChem:389178, DTXCID001511375, 217-177-7, Hexadecanoyl-CoA, palmityl-CoA, S-Palmitoylcoenzyme A, S-Palmityl-CoA, Palmityl coenzyme A, S-Palmityl coenzyme A, Coenzyme A, S-palmitate, Palmitoyl coenzyme A potassium salt, Hexadecanoyl-coenzyme A, Hexadecanoyl coenzyme A, PALMITOYLCOENZYMEAPOTASSIUMSALT, s-hexadecanoate, C37H66N7O17P3S, MNBKLUUYKPBKDU-BBECNAHFSA-N, s-hexadecanoic acid, s-hexadecanoate CoA, Palmityl-Coenzyme A, (S)-palmitoyl-CoA, palmitoyl-Coenzyme A
- Molecular formula
- C37H66N7O17P3S
- Empirical formula
- C37H66N7O17P3S
- Molecular weight
- 1005.9 g/mol
- Exact mass
- 1005.34488
- CAS number
- 1763-10-6
- PubChem CID
- 644109
- Canonical SMILES
- CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
- Isomeric SMILES
- CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)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
- InChIKey
- MNBKLUUYKPBKDU-BBECNAHFSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 65
- Rings
- 3
- Aromatic rings
- 2
- Fraction sp³ carbons (Fsp3)
- 0.78
- H-bond donors
- 9
- H-bond acceptors
- 18 computed here · PubChem 22
- Rotatable bonds
- 33 computed here · PubChem 34
- TPSA (Ų)
- 363.6 computed here · PubChem 389
- Formal charge
- 0
- XLogP3
- 1.7 PubChem
- Complexity
- 1620 PubChem
- Stereocenters
- 5 defined, 2 undefinedCIP: C29: R · P36: undefined · P40: undefined · C45: R · C47: R · C58: R · C60: S
- Double-bond geometry
- None specified
Elemental analysis
- C44.18%
- H6.61%
- N9.75%
- O27.04%
- P9.24%
- S3.19%
Isotope pattern
Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.
Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.
Predicted
- log P
- 4.15 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -6.61 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 5.35 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 1005.96
- log P ≤ 5 (Crippen): 4.15
- H-bond donors ≤ 5: 9
- H-bond acceptors ≤ 10: 18
Breaks 3 of the four rules.
¹³C NMR shifts, predicted
Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.
Safety
No GHS hazard classification was found in the sources.
Safety data sheets on the supplier’s page: Biosynth, ChemoSapiens, J&H Chemical Co.,ltd.
Always read the supplier’s safety data sheet before working with it.
Spectra
- LC-MSMassBank Europe (impact II · LC-ESI-QTOF · POSITIVE) · MassBank Europe (impact II · LC-ESI-QTOF · POSITIVE) · MassBank Europe (impact II · LC-ESI-QTOF · POSITIVE) · MassBank Europe (impact II · LC-ESI-QTOF · POSITIVE) · MassBank Europe (impact II · LC-ESI-QTOF · POSITIVE) · MassBank Europe (impact II · LC-ESI-QTOF · POSITIVE)
- Other MSMassBank of North America (MoNA) · MassBank of North America (MoNA)
Experimental spectra held by these sources; each link opens the source's own record.
Literature
Reading PubChem, OpenAlex and GSRS…
Bioactivity
Reading ChEMBL…
References
- [1]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
- [2]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.