RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0013005
RefMet name	Calebassone
Systematic name	1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole
Synonyms	PubChem Synonyms
Exact mass	616.377727 (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	C40H48N4O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70210 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C40H48N4O2/c1-5-23-21-43(3)17-15-37-27-11-7-10-14-30(27)42-36-34-26-20-32-38(16-18-44(32,4)22-24(26)6-2)28-12-8-9-13-29(2 8)41(40(34,38)46)35(36)33(39(37,42)45)25(23)19-31(37)43/h5-14,25-26,31-36,45-46H,15-22H2,1-4H3/q+2/b23-5-,24-6-/t25-,26-,31?,32?,3 3+,34+,35?,36?,37+,38+,39+,40+,43-,44-/m0/s1
InChIKey	HVWCEUHZKLPKRE-FAGFDMFRSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C=C\1/C[N@+]2(C)CC[C@@]34c5ccccc5N5C6[C@H]7[C@H]8CC9[C@@]%10(CC[N@@+]9(C)C/C/8=C/C)c8ccccc8N(C6[C@@H]([C@H]1CC23)[C@@]45O)[C@@]7%10O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tryptophan alkaloids
Sub Class	Strychnos alkaloids
Distribution of Calebassone 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 Calebassone
External Links
Pubchem CID	118701510
ChEBI ID	3318
KEGG ID	C09085
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)