Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	26943
Common Name:	Piperaduncin B
Systematic Name:	methyl 4-hydroxy-3-[(2S,3S)-6-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-7-(3-phenylpropanoyl)-2,3-dihydro-1-benzofuran-3-yl]benzoate
RefMet Name:	Piperaduncin B
Synonyms:	[PubChem Synonyms]
Exact Mass:	506.1941 (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:	C29H30O8
InChIKey:	KGNWKZGVYSTAOX-HOFKKMOUSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Chalcones and dihydrochalcones [PK1212]
SMILES:	CC(C)([C@@H]1[C@@H](c2cc(ccc2O)C(=O)OC)c2c(cc(c(C(=O)CCc3ccccc3)c2O1)O)OC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442455
LIPID MAPS ID:	LMPK12120468
CHEBI ID:	8234
KEGG ID:	C09829
EPA CompTox DB:	DTXCID20964317
Plant Metabolite Hub(Pmhub):	MS000021058

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