RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137352
RefMet name	Rhipocephalin
Systematic name	[(1E,3Z,6E,8E)-4-acetoxy-3-(acetoxymethylene)-7,11-dimethyl-dodeca-1,6,8,10-tetraenyl] acetate
Synonyms	PubChem Synonyms
Exact mass	376.188590 (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	C21H28O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70314 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H28O6/c1-15(2)8-7-9-16(3)10-11-21(27-19(6)24)20(14-26-18(5)23)12-13-25-17(4)22/h7-10,12-14,21H,11H2,1-6H3/b9-7+,13-12+ ,16-10+,20-14-
InChIKey	BQBCCTYBKVNOPS-ZRRPUCMRSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=C/C=C/C(=C/CC(/C(=C\OC(=O)C)/C=C/OC(=O)C)OC(=O)C)/C)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C15 isoprenoids
Distribution of Rhipocephalin 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 Rhipocephalin
External Links
Pubchem CID	5281528
ChEBI ID	8827
KEGG ID	C09714
EPA CompTox	DTXCID801070353
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)