RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135219
RefMet 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
Synonyms	PubChem Synonyms
Exact mass	366.073955 (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	C20H14O7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	22669 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H14O7/c1-22-20-18-9(2-3-23-18)4-11-17(21)16-10-5-13-14(26-8-25-13)6-12(10)24-7-15(16)27-19(11)20/h2-6,15-16H,7-8H2,1H3 /t15-,16+/m1/s1
InChIKey	RZZBXVGBWLOHHV-CVEARBPZSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1c2c(cco2)cc2C(=O)[C@H]3c4cc5c(cc4OC[C@H]3Oc12)OCO5 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Rotenoids
Distribution of Pachyrrhizone 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 Pachyrrhizone
External Links
Pubchem CID	442814
LIPID MAPS	LMPK12060023
ChEBI ID	7886
KEGG ID	C10512
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)