RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0138828
RefMet 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
Synonyms	PubChem Synonyms
Exact mass	378.110340 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C22H18O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	22666 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C22H18O6/c1-22(2)6-5-11-14(28-22)4-3-12-20(23)19-13-7-16-17(26-10-25-16)8-15(13)24-9-18(19)27-21(11)12/h3-8,18-19H,9-10H2 ,1-2H3/t18-,19+/m1/s1
InChIKey	TXNSUHKZCOMFPN-MOPGFXCFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC1(C)C=Cc2c(ccc3C(=O)[C@H]4c5cc6c(cc5OC[C@H]4Oc23)OCO6)O1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Rotenoids
Distribution of Millettone in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Millettone
External Links
Pubchem CID	442810
LIPID MAPS	LMPK12060020
ChEBI ID	6937
KEGG ID	C10506
EPA CompTox	DTXCID50220519
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)