RefMet Compound Details

MW structure	50056 (View MW Metabolite Database details)
RefMet name	Succinyl-CoA
Alternative name	CoA DC4:0
Systematic name	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
SMILES	CC(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)[C@H](C(=O)NCCC(=O)NCCSC( =O)CCC(=O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	CoA 4:1;O2	View other entries in RefMet with this sum composition
Exact mass	867.131264 (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	C25H40N7O19P3S	View other entries in RefMet with this formula
InChI	InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52( 40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,4 4)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1
InChIKey	VNOYUJKHFWYWIR-ITIYDSSPSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Acyl CoAs
Pubchem CID	92133
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Succinyl-CoA

Rxn ID	KEGG Reaction	Enzyme
R00727	ITP + Succinate + CoA <=> IDP + Orthophosphate + Succinyl-CoA	Succinate:CoA ligase (IDP-forming)
R08549	2-Oxoglutarate + CoA + NAD+ <=> Succinyl-CoA + CO2 + NADH + H+	2-Oxoglutarate dehydrogenase complex
R00406	Succinyl-CoA + (S)-Malate <=> Succinate + L-Malyl-CoA	succinyl-CoA:(S)-malate CoA-transferase
R01197	2 Reduced ferredoxin + Succinyl-CoA + CO2 + 2 H+ <=> 2 Oxidized ferredoxin + 2-Oxoglutarate + CoA	2-oxoglutarate:ferredoxin oxidoreductase (decarboxylating)
R00432	GTP + Succinate + CoA <=> GDP + Orthophosphate + Succinyl-CoA	Succinate:CoA ligase (GDP-forming)
R00405	ATP + Succinate + CoA <=> ADP + Orthophosphate + Succinyl-CoA	Succinate:CoA ligase (ADP-forming)
R00833	(R)-Methylmalonyl-CoA <=> Succinyl-CoA	(R)-Methylmalonyl-CoA CoA-carbonylmutase
R10343	Succinyl-CoA + Acetate <=> Acetyl-CoA + Succinate	succinyl-CoA:acetate CoA-transferase

Table of KEGG human pathways containing Succinyl-CoA

Pathway ID	Human Pathway	# of reactions
hsa01200	Carbon metabolism	5
hsa00020	Citrate cycle (TCA cycle)	3
hsa00640	Propanoate metabolism	3
hsa01100	Metabolic pathways	3
hsa00280	Valine, leucine and isoleucine degradation	1
hsa00630	Glyoxylate and dicarboxylate metabolism	1