Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	24551
Common Name:	Nobiletin
Systematic Name:	2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxychromen-4-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	402.1315 (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:	C21H22O8
InChIKey:	MRIAQLRQZPPODS-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Flavones and Flavonols [PK1211]
SMILES:	COc1ccc(cc1OC)C1=CC(=O)c2c(O1)c(OC)c(OC)c(OC)c2OC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	72344
LIPID MAPS ID:	LMPK12111468
CHEBI ID:	7602
HMDB ID:	HMDB0029540
KEGG ID:	C10112
Chemspider ID:	65283
EPA CompTox DB:	DTXCID40119766
Plant Metabolite Hub(Pmhub):	MS000004125
PhytoHub ID:	PHUB000901

Calculated physicochemical properties (?):

Heavy Atoms:	29
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	7
van der Waals Molecular volume:	351.28 Å3 molecule-1
Toplogical Polar Sufrace Area:	85.59 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	8
logP:	4.41
Molar Refractivity:	107.34
Fraction sp3 Carbons:	0.29
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