RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0112986
RefMet name	Rishitin
Systematic name	(1S,2R,3R,7R)-7-isopropenyl-1-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diol
Synonyms	PubChem Synonyms
Exact mass	222.161980 (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	C14H22O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68097 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3/t9-,10+,13+,14+/m0/s1
InChIKey	XSCYYIVXGBKTOC-GZZJDILISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C(C)[C@@H]1CCC2=C(C1)[C@H](C)[C@H]([C@@H](C2)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic oxygen compounds
Main Class	Alcohols and polyols
Sub Class	1,2-diols
Distribution of Rishitin 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 Rishitin
External Links
Pubchem CID	108064
ChEBI ID	8870
KEGG ID	C09715
HMDB ID	HMDB0302980
MetaCyc ID	CPD-4745
PhytoHub DB	PHUB000144
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)