Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78554
Common Name:	Liquiritin
Systematic Name:	(2S)-7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]chroman-4-one
RefMet Name:	Liquiritin
Synonyms:	Liquiritoside; 7-Hydroxyflavanone 4'-O-glucoside; Liquiritigenin-4'-O-glucoside [PubChem Synonyms]
Exact Mass:	418.1264 (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:	C21H22O9
InChIKey:	DEMKZLAVQYISIA-UZQFATADSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Flavonoids
LIPID MAPS subclass:	Flavanones
Massbank MS spectra:	View MS spectra
SMILES:	c1cc(ccc1C1CC(=O)c2ccc(cc2O1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)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:	503737
LIPID MAPS ID:	LMPK12140021
CHEBI ID:	80845
HMDB ID:	HMDB0029520
KEGG ID:	C16989
Chemspider ID:	439855
Plant Metabolite Hub(Pmhub):	MS000010320
PhytoHub ID:	PHUB000385

Calculated physicochemical properties (?):

Heavy Atoms:	30
Rings:	4
Aromatic Rings:	2
Rotatable Bonds:	4
van der Waals Molecular volume:	361.25 Å3 molecule-1
Toplogical Polar Sufrace Area:	150.05 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	9
logP:	1.99
Molar Refractivity:	104.31
Fraction sp3 Carbons:
sp3 Carbons:

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