Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37519
Common Name:	Tartaric acid
Systematic Name:	(2R,3R)-2,3-dihydroxybutanedioic acid
RefMet Name:	Tartaric acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	150.0164 (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:	C4H6O6
InChIKey:	FEWJPZIEWOKRBE-JCYAYHJZSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Sugar acids and derivatives [C0000215]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	444305
CHEBI ID:	15671
HMDB ID:	HMDB0000956
KEGG ID:	C00898
Chemspider ID:	392277
METLIN ID:	4197
NP-MRD ID(NMR):	NP0000713

Calculated physicochemical properties (?):

Heavy Atoms:	10
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	3
van der Waals Molecular volume:	125.22 Å3 molecule-1
Toplogical Polar Sufrace Area:	115.06 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	6
logP:	-1.55
Molar Refractivity:	28.31
Fraction sp3 Carbons:	0.50
sp3 Carbons:	2

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