Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	26718
Common Name:	Neolinderachalcone
Systematic Name:	(E)-3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]phenyl]prop-2-en-1-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	528.3240 (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:	C35H44O4
InChIKey:	KYUKCFVAGXOEPH-CWTKEZOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Chalcones and dihydrochalcones [PK1212]
SMILES:	CC(C)[C@H]1CCC(=C[C@@H]1c1c(c([C@H]2C=C(C)CC[C@@H]2C(C)C)c(c(C(=O)/C=C/c2ccccc2)c1O)O)O)C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	42607600
LIPID MAPS ID:	LMPK12120242
Plant Metabolite Hub(Pmhub):	MS000089344

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