RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0041872
RefMet name	Kievitone hydrate
Systematic name	3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-hydroxy-3-methylbutyl)-3,4-dihydro-2H-1-benzopyran-4-one
Synonyms	PubChem Synonyms
Exact mass	374.136555 (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	C20H22O7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	48057 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H22O7/c1-20(2,26)6-5-12-15(23)8-16(24)17-18(25)13(9-27-19(12)17)11-4-3-10(21)7-14(11)22/h3-4,7-8,13,21-24,26H,5-6,9H2, 1-2H3
InChIKey	QISUKJAAXYVLMA-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)(CCc1c(cc(c2C(=O)C(COc12)c1ccc(cc1O)O)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Isoflavanones
Distribution of Kievitone hydrate 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 Kievitone hydrate
External Links
Pubchem CID	188458
ChEBI ID	17529
KEGG ID	C02549
HMDB ID	HMDB0038111
Chemspider ID	163792
MetaCyc ID	CPD-34
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)