RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0187625
RefMet name	Capsidiol
Systematic name	(1R,3R,4S,4aR,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,3-diol 1beta,3alpha,4betaH-eremophila-9,11-diene-1,3-diol
Synonyms	PubChem Synonyms
Exact mass	236.177630 (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	C15H24O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	28299 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	BXXSHQYDJWZXPB-OKNSCYNVSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C(C)[C@@H]1CC=C2[C@@H](C[C@H]([C@@H](C)[C@@]2(C)C1)O)O 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 Capsidiol 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 Capsidiol
External Links
Pubchem CID	161937
LIPID MAPS	LMPR0103250002
ChEBI ID	28283
KEGG ID	C09627
HMDB ID	HMDB0002352
Chemspider ID	142224
MetaCyc ID	CPD-4661
EPA CompTox	DTXCID40219795
PhytoHub DB	PHUB000110
Structural annotation level
Annotation level	4   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)