Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37902
Common Name:	D-threo-Isocitric acid
Systematic Name:	(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid
RefMet Name:	Isocitric acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	192.0270 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C6H8O7
InChIKey:	ODBLHEXUDAPZAU-ZAFYKAAXSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Tricarboxylic acids and derivatives [C0001986]
ClassyFire direct parent:	Tricarboxylic acids and derivatives [C0001986]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C([C@@H]([C@H](C(=O)O)O)C(=O)O)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5318532
CHEBI ID:	151
HMDB ID:	HMDB0001874
KEGG ID:	C00311
Chemspider ID:	4477081
METLIN ID:	3328
MetaCyc ID:	THREO-DS-ISO-CITRATE
NP-MRD ID(NMR):	NP0000486
Plant Metabolite Hub(Pmhub):	MS000004530

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	5
van der Waals Molecular volume:	165.97 Å3 molecule-1
Toplogical Polar Sufrace Area:	132.13 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	7
logP:	-1.11
Molar Refractivity:	37.53
Fraction sp3 Carbons:	0.50
sp3 Carbons:	3

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y