Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53480
Common Name:	Theogallin
Systematic Name:	(1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexanecarboxylic acid
RefMet Name:	Theogallin
Synonyms:	Theogallin [PubChem Synonyms]
Exact Mass:	344.0743 (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:	C14H16O10
InChIKey:	LDPLFHGGZNSKDS-FTBFGRRBSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Alcohols and polyols [C0000129]
ClassyFire direct parent:	Quinic acids and derivatives [C0002512]
SMILES:	c1c(cc(c(c1O)O)O)C(=O)O[C@@H]1C[C@@](C[C@H]([C@H]1O)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:	442988
CHEBI ID:	9522
HMDB ID:	HMDB0039287
KEGG ID:	C10834
EPA CompTox DB:	DTXCID60964457
Plant Metabolite Hub(Pmhub):	MS000021955
PhytoHub ID:	PHUB000314

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	4
van der Waals Molecular volume:	289.84 Å3 molecule-1
Toplogical Polar Sufrace Area:	184.98 Å2 molecule-1
Hydrogen Bond Donors:	7
Hydrogen Bond Acceptors:	10
logP:	-0.19
Molar Refractivity:	76.52
Fraction sp3 Carbons:	0.43
sp3 Carbons:	6

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