RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0108635
RefMet name	Ochrolifuanine A
Systematic name	(2S,3R,12bS)-3-ethyl-2-[[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine
Synonyms	PubChem Synonyms
Exact mass	438.278347 (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	C29H34N4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68406 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C29H34N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/ h3-10,18-19,26-27,30-32H,2,11-17H2,1H3/t18-,19-,26+,27-/m0/s1
InChIKey	BYHWAEAVIGYEBJ-QJTMEEEXSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC[C@H]1CN2CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1C[C@@H]1c2c(CCN1)c1ccccc1[nH]2 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tryptophan alkaloids
Sub Class	Carboline alkaloids
Distribution of Ochrolifuanine A 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 Ochrolifuanine A
External Links
Pubchem CID	215338
ChEBI ID	7720
KEGG ID	C09229
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)