Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50094
Common Name:	2-Methylacetoacetyl-CoA
Systematic Name:	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-3-oxobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
RefMet Name:	2-Methylacetoacetyl-CoA
Synonyms:	2-methyl-3-acetoacetyl-coenzyme A; 2-methylacetoacetyl-coenzyme A [PubChem Synonyms]
Exact Mass:	865.1520 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C26H42N7O18P3S
InChIKey:	NHNODHRSCRALBF-NQNBQJKNSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Fatty acyl CoAs [FA0705]
SMILES:	CC(C(=O)C)C(=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](n2cnc3c(N)ncnc23)O1)O)OP(=O)(O)O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	193425
LIPID MAPS ID:	LMFA07050189
CHEBI ID:	15476
HMDB ID:	HMDB0001157
KEGG ID:	C03344
MetaCyc ID:	2-METHYL-ACETO-ACETYL-COA
Plant Metabolite Hub(Pmhub):	MS000017903

Calculated physicochemical properties (?):

Heavy Atoms:	55
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	22
van der Waals Molecular volume:	691.58 Å3 molecule-1
Toplogical Polar Sufrace Area:	382.77 Å2 molecule-1
Hydrogen Bond Donors:	9
Hydrogen Bond Acceptors:	22
logP:	2.14
Molar Refractivity:	190.89
Fraction sp3 Carbons:	0.65
sp3 Carbons:	17

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y