RefMet Compound Details

MW structure	51646 (View MW Metabolite Database details)
RefMet name	3-Oxooctanoyl-CoA
Alternative name	CoA 8:0;3oxo
Systematic name	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxooctanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
SMILES	CCCCCC(=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)
Sum Composition	CoA 8:1;O	View other entries in RefMet with this sum composition
Exact mass	907.198949 (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	C29H48N7O18P3S	View other entries in RefMet with this formula
InChI	InChI=1S/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18- 23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,4 6,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24+,28-/m1/s1
InChIKey	WPIVBCGRGVNDDT-CECATXLMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Acyl CoAs
Pubchem CID	11966162
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

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

Rxn ID	KEGG Reaction	Enzyme
R04745	(S)-3-Hydroxyoctanoyl-CoA + NAD+ <=> 3-Oxooctanoyl-CoA + NADH + H+	(S)-hydroxyoctanoyl-CoA:NAD+ oxidoreductase
R04747	Hexanoyl-CoA + Acetyl-CoA <=> CoA + 3-Oxooctanoyl-CoA	Hexanoyl-CoA:acetyl-CoA C-acyltransferase

Table of KEGG human pathways containing 3-Oxooctanoyl-CoA

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