RefMet Compound Details

MW structure	51491 (View MW Metabolite Database details)
RefMet name	3-Oxolauroyl-CoA
Alternative name	CoA 12:0;3oxo
Systematic name	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxododecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
SMILES	CCCCCCCCCC(=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)ncn c23)O1)O)OP(=O)(O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	CoA 12:1;O	View other entries in RefMet with this sum composition
Exact mass	963.261549 (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	C33H56N7O18P3S	View other entries in RefMet with this formula
InChI	InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50, 51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)( H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t22-,26-,27-,28+,32-/m1/s1
InChIKey	HQANBZHVWIDNQZ-GMHMEAMDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Acyl CoAs
Pubchem CID	11966169
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

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

Rxn ID	KEGG Reaction	Enzyme
R04742	Decanoyl-CoA + Acetyl-CoA <=> CoA + 3-Oxododecanoyl-CoA	Decanoyl-CoA:acetyl-CoA C-acyltransferase
R04741	(S)-3-Hydroxydodecanoyl-CoA + NAD+ <=> 3-Oxododecanoyl-CoA + NADH + H+	(S)-3-hydroxydodecanoyl-CoA:NAD+ oxidoreductase

Table of KEGG human pathways containing 3-Oxolauroyl-CoA

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