Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	27020
Common Name:	Asebogenin
Systematic Name:	1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)propan-1-one
RefMet Name:	Asebogenin
Synonyms:	[PubChem Synonyms]
Exact Mass:	288.0998 (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:	C16H16O5
InChIKey:	UPXIBKPHJYQSGP-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Chalcones and dihydrochalcones [PK1212]
SMILES:	COc1cc(c(C(=O)CCc2ccc(cc2)O)c(c1)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442255
LIPID MAPS ID:	LMPK12120545
CHEBI ID:	2871
HMDB ID:	HMDB0132899
KEGG ID:	C09471
EPA CompTox DB:	DTXCID10282875
Plant Metabolite Hub(Pmhub):	MS000020746

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	5
van der Waals Molecular volume:	264.31 Å3 molecule-1
Toplogical Polar Sufrace Area:	86.99 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	5
logP:	2.63
Molar Refractivity:	77.08
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