Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	22669
Common Name:	Pachyrrhizone
Systematic Name:	(1S,13S)-16-methoxy-5,7,11,14,18-pentaoxahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15(23),16,19,21-heptaen-24-one
RefMet Name:	Pachyrrhizone
Synonyms:	[PubChem Synonyms]
Exact Mass:	366.0740 (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:	C20H14O7
InChIKey:	RZZBXVGBWLOHHV-CVEARBPZSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Rotenoid flavonoids [PK1206]
SMILES:	COc1c2c(cco2)cc2C(=O)[C@H]3c4cc5c(cc4OC[C@H]3Oc12)OCO5
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442814
LIPID MAPS ID:	LMPK12060023
CHEBI ID:	7886
KEGG ID:	C10512
Plant Metabolite Hub(Pmhub):	MS000021687

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