BMMCBZ1Sa014

Basic Metabolism Top (代謝トップ)

Molecule Index (化合物索引)

EC classes ( EC分類)

Input New Data (新規入力)

Upper classes : BM Basic Metabolites : BMMC mono- or assembled cycle 単、複合環 : BMMCBZ benzene ring ベンゼン環 :  BMMCBZ1S 0-1 substitution (53 pages)

IDs and Links
LipidBank	[1]
LipidMaps	[2]
CAS	103319-60-4
KEGG	C07118
KNApSAcK	{{{KNApSAcK}}}
CDX file
MOL file	BMMCBZ1Sa014.mol

Benzoyl acetyl-CoA
Structural Information
Systematic Name	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] 3-oxo-3-phenylpropanethioic acid
Common Name	Benzoyl acetyl-CoA Benzoyl acetyl coenzyme A
Symbol
Formula	C30H42N7O18P3S
Exact Mass	913.1519
Average Mass	913.6781
SMILES	n(c(N)1)cnc(n([C@H](O3)[C@@H]([C@@H]([C@H]3COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(NCCSC(CC(=O)c(c4)cccc4)=O)=O)OP(O)(O)=O)O)2)c(nc2)1
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

• 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 ⇔ Benzoyl-CoA