RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136706
RefMet name	Decarbamoylgonyautoxin III
Systematic name	[10,10-dihydroxy-6-(hydroxymethyl)-2,4-diimino-1,3,3a,5,6,8,9-octahydropyrrolo[1,2-c]purin-9-yl]hydrogensulfate
Synonyms	PubChem Synonyms
Exact mass	352.080121 (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	C9H16N6O7S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	48850 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C9H16N6O7S/c10-6-13-5-3(2-16)12-7(11)15-1-4(22-23(19,20)21)9(17,18)8(5,15)14-6/h3-5,16-18H,1-2H2,(H2,11,12)(H3,10,13,14)( H,19,20,21)
InChIKey	AJLCXXKDNUGKKH-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1C(C(C23C(C(CO)NC(=N)N13)NC(=N)N2)(O)O)OS(=O)(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Alkaloids
Sub Class	Other alkaloids
Distribution of Decarbamoylgonyautoxin III 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 Decarbamoylgonyautoxin III
External Links
Pubchem CID	53461858
ChEBI ID	166661
HMDB ID	HMDB0040137
Chemspider ID	26502476
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)