RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0029595
RefMet name	Montanin A
Systematic name	(4aS,8S,8aS)-8-[(3S)-3-hydroxy-3-methyl-pent-4-enyl]-4,4,8a-trimethyl-7-methylene-decalin-2-one
Synonyms	PubChem Synonyms
Exact mass	312.136160 (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	C19H20O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69111 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C19H20O4/c1-11-7-15-17-13(10-22-15)3-2-4-14(17)19(11)8-16(23-18(19)20)12-5-6-21-9-12/h5-6,9-11,14,16H,2-4,7-8H2,1H3/t11-, 14+,16+,19-/m1/s1
InChIKey	CZGWUKXZLUIKBU-IUYNRSMJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H]1Cc2c3c(CCC[C@@H]3[C@]31C[C@@H](c1ccoc1)OC3=O)co2 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Benzofurans
Sub Class	Benzofurans
Distribution of Montanin A in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Montanin A
External Links
Pubchem CID	442061
ChEBI ID	6990
KEGG ID	C09136
EPA CompTox	DTXCID20964231
Spectral data for Montanin A standards
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)