Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	26439
Common Name:	5,7,3',5'-Tetrahydroxy-3,6,8,4'-tetramethoxyflavone 3'-glucoside
Systematic Name:	5,7,3',5'-Tetrahydroxy-3,6,8,4'-tetramethoxyflavone 3'-glucoside
RefMet Name:	5,7,3',5'-Tetrahydroxy-3,6,8,4'-tetramethoxyflavone 3'-glucoside
Synonyms:	[PubChem Synonyms]
Exact Mass:	568.1428 (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:	C25H28O15
InChIKey:	VYIDBRYAABOPSC-IEAININASA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Flavones and Flavonols [PK1211]
SMILES:	COc1c2OC(c3cc(O)c(OC)c(c3)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(OC)C(=O)c2c(O)c(OC)c1O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	44260070
LIPID MAPS ID:	LMPK12113356
CHEBI ID:	166621
Plant Metabolite Hub(Pmhub):	MS000101310

Calculated physicochemical properties (?):

Heavy Atoms:	40
Rings:	4
Aromatic Rings:	3
Rotatable Bonds:	8
van der Waals Molecular volume:	469.65 Å3 molecule-1
Toplogical Polar Sufrace Area:	229.27 Å2 molecule-1
Hydrogen Bond Donors:	7
Hydrogen Bond Acceptors:	15
logP:	2.41
Molar Refractivity:	136.68
Fraction sp3 Carbons:	0.40
sp3 Carbons:	10

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