Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	23721
Common Name:	Luteolin 7-O-(6''-malonylglucoside)
Systematic Name:	3-[[(3S,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
RefMet Name:	Luteolin 7-O-(6''-malonylglucoside)
Synonyms:	[PubChem Synonyms]
Exact Mass:	534.1010 (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:	C24H22O14
InChIKey:	RNDGJCZQVKFBPI-ASDZUOGYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Flavones and Flavonols [PK1211]
SMILES:	c1cc(c(cc1c1cc(=O)c2c(cc(cc2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)CC(=O)O)O1)O)O)O)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:	44258060
LIPID MAPS ID:	LMPK12110636
HMDB ID:	HMDB0301681
EPA CompTox DB:	DTXCID10829845

Calculated physicochemical properties (?):

Heavy Atoms:	38
Rings:	4
Aromatic Rings:	3
Rotatable Bonds:	8
van der Waals Molecular volume:	438.28 Å3 molecule-1
Toplogical Polar Sufrace Area:	235.72 Å2 molecule-1
Hydrogen Bond Donors:	7
Hydrogen Bond Acceptors:	14
logP:	2.40
Molar Refractivity:	126.59
Fraction sp3 Carbons:	0.29
sp3 Carbons:	7

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