Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69306
Common Name:	6-Methoxytaxifolin
Systematic Name:	(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-chroman-4-one
RefMet Name:	6-Methoxytaxifolin
Synonyms:	C09770; AC1L9CS8 [PubChem Synonyms]
Exact Mass:	334.0689 (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:	C16H14O8
InChIKey:	FDRYLJGFQYHFHZ-LSDHHAIUSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Flavonoids
LIPID MAPS subclass:	Flavanonols
SMILES:	COc1c(cc2c(C(=O)[C@@H]([C@@H](c3ccc(c(c3)O)O)O2)O)c1O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442419
CHEBI ID:	2213
KEGG ID:	C09770
Plant Metabolite Hub(Pmhub):	MS000021008

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	2
van der Waals Molecular volume:	278.32 Å3 molecule-1
Toplogical Polar Sufrace Area:	138.75 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	8
logP:	1.48
Molar Refractivity:	80.31
Fraction sp3 Carbons:	0.19
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