Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	22666
Common Name:	Millettone
Systematic Name:	(1S,14S)-7,7-dimethyl-2,8,18,20,24-pentaoxahexacyclo[12.11.0.03,12.04,9.015,23.017,21]pentacosa-3(12),4(9),5,10,15,17(21),22-heptaen-13-one
RefMet Name:	Millettone
Synonyms:	[PubChem Synonyms]
Exact Mass:	378.1103 (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:	C22H18O6
InChIKey:	TXNSUHKZCOMFPN-MOPGFXCFSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Rotenoid flavonoids [PK1206]
SMILES:	CC1(C)C=Cc2c(ccc3C(=O)[C@H]4c5cc6c(cc5OC[C@H]4Oc23)OCO6)O1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442810
LIPID MAPS ID:	LMPK12060020
CHEBI ID:	6937
KEGG ID:	C10506
EPA CompTox DB:	DTXCID50220519
Plant Metabolite Hub(Pmhub):	MS000021684

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