RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0204909
RefMet name	Verruculogen
Synonyms	PubChem Synonyms
Exact mass	511.231850 (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	C27H33N3O7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	66105 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	LRXYHMMJJCTUMY-GWXUGYLUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=C[C@@H]1n2c3cc(ccc3c3c2[C@H](CC(C)(C)OO1)N1C(=O)[C@@H]2CCCN2C(=O)[C@@]1([C@H]3O)O)OC)C 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 Verruculogen 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 Verruculogen
External Links
Pubchem CID	13887805
ChEBI ID	72765
EPA CompTox	DTXCID701332811
NPAtlas DB	NP020331
Spectral data for Verruculogen standards
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)