RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0056439
RefMet name	Gigantine
Systematic name	(1S)-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-5-ol
Synonyms	PubChem Synonyms
Exact mass	237.136494 (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	C13H19NO3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69203 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C13H19NO3/c1-8-10-7-11(16-3)13(17-4)12(15)9(10)5-6-14(8)2/h7-8,15H,5-6H2,1-4H3/t8-/m0/s1
InChIKey	HRJQUAXWKYISJC-QMMMGPOBSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H]1c2cc(c(c(c2CCN1C)O)OC)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tyrosine alkaloids
Sub Class	Isoquinoline alkaloids
Distribution of Gigantine 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 Gigantine
External Links
Pubchem CID	442237
ChEBI ID	5351
KEGG ID	C09445
EPA CompTox	DTXCID20819616
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)