Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51403
Common Name:	3-Oxohexanoyl-CoA
Systematic Name:	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxohexanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
RefMet Name:	3-Oxohexanoyl-CoA
Synonyms:	3-Ketohexanoyl-coenzyme A; 3-oxohexanoyl-coenzyme A; Coenzyme A, S-(3-oxohexanoate); adenosine 3'-phosphoric acid 5'-[diphosphoric acid P(2)-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-(3-oxohexanoylthio)ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester [PubChem Synonyms]
Exact Mass:	879.1676 (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:	C27H44N7O18P3S
InChIKey:	NFOYYXQAVVYWKV-HDRQGHTBSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Fatty acyl CoAs [FA0705]
SMILES:	CCCC(=O)CC(=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:	3082152
LIPID MAPS ID:	LMFA07050242
CHEBI ID:	27648
HMDB ID:	HMDB0003943
KEGG ID:	C05269
MetaCyc ID:	K-HEXANOYL-COA
Plant Metabolite Hub(Pmhub):	MS000018633

Calculated physicochemical properties (?):

Heavy Atoms:	56
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	24
van der Waals Molecular volume:	708.88 Å3 molecule-1
Toplogical Polar Sufrace Area:	382.77 Å2 molecule-1
Hydrogen Bond Donors:	9
Hydrogen Bond Acceptors:	22
logP:	2.68
Molar Refractivity:	195.58
Fraction sp3 Carbons:	0.67
sp3 Carbons:	18

Human Pathway links:

HMDB and KEGG 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