RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0155814
RefMet 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}
Synonyms	PubChem Synonyms
Sum Composition	CoA 6:1;O	View other entries in RefMet with this sum composition
Exact mass	879.167649 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C27H44N7O18P3S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	51403 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51- 53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)( H,46,47)(H2,28,31,32)(H2,41,42,43)/t16-,20-,21-,22+,26-/m1/s1
InChIKey	NFOYYXQAVVYWKV-HDRQGHTBSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
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 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Acyl CoAs
Distribution of 3-Oxohexanoyl-CoA in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting 3-Oxohexanoyl-CoA
External Links
Pubchem CID	3082152
LIPID MAPS	LMFA07050242
ChEBI ID	27648
KEGG ID	C05269
HMDB ID	HMDB0003943
MetaCyc ID	K-HEXANOYL-COA
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 3-Oxohexanoyl-CoA

Rxn ID	KEGG Reaction	Enzyme
R01177	Acetyl-CoA + Butanoyl-CoA <=> CoA + 3-Oxohexanoyl-CoA	butanoyl-CoA:acetyl-CoA C-butanoyltransferase
R04748	(S)-Hydroxyhexanoyl-CoA + NAD+ <=> 3-Oxohexanoyl-CoA + NADH + H+	(S)-hydroxyhexanoyl-CoA:NAD+ oxidoreductase

Table of KEGG human pathways containing 3-Oxohexanoyl-CoA

Pathway ID	Human Pathway	# of reactions
hsa00062	Fatty acid elongation	2
hsa00071	Fatty acid degradation	2
hsa01212	Fatty acid metabolism	2