RefMet Compound Details

RefMet ID	RM0050098
MW structure	37902 (View MW Metabolite Database details)
RefMet name	Isocitric acid
Systematic name	1-hydroxypropane-1,2,3-tricarboxylic acid
SMILES	C([C@@H]([C@H](C(=O)O)O)C(=O)O)C(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	192.027005 (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	C6H8O7	View other entries in RefMet with this formula
InChI	InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1
InChIKey	ODBLHEXUDAPZAU-ZAFYKAAXSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic acids
Main Class	TCA acids
Sub Class	TCA acids
Pubchem CID	5318532
ChEBI ID	151
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Isocitric acid

Rxn ID	KEGG Reaction	Enzyme
R00267	Isocitrate + NADP+ <=> 2-Oxoglutarate + CO2 + NADPH + H+	Isocitrate:NADP+ oxidoreductase (decarboxylating)
R00709	Isocitrate + NAD+ <=> 2-Oxoglutarate + CO2 + NADH + H+	isocitrate:NAD+ oxidoreductase (decarboxylating)
R01324	Citrate <=> Isocitrate	citrate hydroxymutase
R01899	Isocitrate + NADP+ <=> Oxalosuccinate + NADPH + H+	Isocitrate:NADP+ oxidoreductase
R01900	Isocitrate <=> cis-Aconitate + H2O	isocitrate hydro-lyase (cis-aconitate-forming)

Table of KEGG human pathways containing Isocitric acid

Pathway ID	Human Pathway	# of reactions
hsa00020	Citrate cycle (TCA cycle)	3
hsa01210	2-Oxocarboxylic acid metabolism	3
hsa00480	Glutathione metabolism	1
hsa00630	Glyoxylate and dicarboxylate metabolism	1
hsa01200	Carbon metabolism	1
hsa01230	Biosynthesis of amino acids	1