RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118390
RefMet name	Callicarpone
Systematic name	[(2S,3R)-3,5-dimethyl-3-vinyl-2,4-dihydropyrrol-2-yl]-(1H-indol-3-yl)methanone
Synonyms	PubChem Synonyms
Exact mass	332.198760 (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	C20H28O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69079 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H28O4/c1-17(2)7-6-8-19(5)13(17)9-12(21)11-10-20(18(3,4)23)16(24-20)15(22)14(11)19/h13,16,23H,6-10H2,1-5H3/t13?,16?,19- ,20-/m0/s1
InChIKey	USEISAATSWUIGG-FTHPZIJASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC1(C)CCC[C@@]2(C)C1CC(=O)C1=C2C(=O)C2[C@@](C1)(C(C)(C)O)O2 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C20 isoprenoids
Distribution of Callicarpone 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 Callicarpone
External Links
Pubchem CID	118701297
ChEBI ID	3321
KEGG ID	C09067
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)