BMFYS4ESa004

IDs and Links
LipidBank	[1]
LipidMaps	[2]
CAS	1420-36-6
KEGG	C00332
KNApSAcK	{{{KNApSAcK}}}
CDX file
MOL file	BMFYS4ESa004.mol

Acetoacetyl-CoA
Structural Information
Systematic Name	Acetoacetyl-CoA
Common Name	Acetoacetyl-CoA Acetoacetyl coenzyme A 3-Acetoacetyl-CoA
Symbol
Formula	C25H40N7O18P3S
Exact Mass	851.1363
Average Mass	851.6087
SMILES	n(c3N)cnc(c32)n(cn2)[C@@H]([C@@H]1O)O[C@@H]([C@H]1OP(O)(O)=O)COP(OP(O)(=O)OCC([C@@H](O)C(NCCC(NCCSC(CC(C)=O)=O)=O)=O)(C)C)(O)=O
Physicochemical Information
Melting Point
Boiling Point
Density
Optical Rotation
Reflactive Index
Solubility
Spectral Information
Mass Spectra
UV Spectra
IR Spectra
NMR Spectra
Chromatograms

Related Atomic Mappings, Enzymes, and Pathways

• CoA ⇔ this
• (S) -3-Hydroxy-3-methyl-glutaryl-CoA ⇔ this
• 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] ethanethioate ⇔ this
• 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] ethanethioate ⇔ this (2nd)
• Succinyl-CoA ⇔ this
• 3-Oxobutanoic acid ⇔ this
• S- [2- [3- [ [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] (3R) -3-hydroxybutanethioic acid ⇔ this
• S- [2- [3- [ [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] (3S) -3-hydroxybutanethioic acid ⇔ this
• this ⇔ 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] ethanethioate (3rd)
• this ⇔ 3-Oxobutanoic acid (2nd)
• Butanoyl-CoA ⇔ this

• EC1.1.1.157
• EC1.1.1.35
• EC1.1.1.36
• EC2.3.1.16
• EC2.3.1.9
• EC2.3.3.10
• EC2.8.3.5
• EC2.8.3.8
• EC2.8.3.9
• EC3.1.2.11
• EC6.2.1.16

• Ergosterol_biosynthesis
• Ergosterol_biosynthesis
• Mevalonate_pathway
• Mevalonate_pathway