Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46938
Common Name:	Gingerenone A
Systematic Name:	(4E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
RefMet Name:	Gingerenone A
Synonyms:	[PubChem Synonyms]
Exact Mass:	356.1624 (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:	C21H24O5
InChIKey:	FWDXZNKYDTXGOT-GQCTYLIASA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Diarylheptanoids
LIPID MAPS subclass:	Linear diarylheptanoids
SMILES:	COc1cc(CC/C=C/C(=O)CCc2ccc(c(c2)OC)O)ccc1O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281775
CHEBI ID:	5352
HMDB ID:	HMDB0035403
KEGG ID:	C10460
Chemspider ID:	4445088
Plant Metabolite Hub(Pmhub):	MS000021653
PhytoHub ID:	PHUB000615

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	9
van der Waals Molecular volume:	348.17 Å3 molecule-1
Toplogical Polar Sufrace Area:	75.99 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	5
logP:	3.81
Molar Refractivity:	100.11
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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.