Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	48850
Common Name:	Decarbamoylgonyautoxin III
Systematic Name:	[2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] hydrogen sulfate
RefMet Name:	Decarbamoylgonyautoxin III
Synonyms:	[PubChem Synonyms]
Exact Mass:	352.0801 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C9H16N6O7S
InChIKey:	AJLCXXKDNUGKKH-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Saxitoxins, gonyautoxins, and derivatives [C0001800]
ClassyFire subclass:	Saxitoxins, gonyautoxins, and derivatives [C0001800]
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
SMILES:	C1C(C(C23C(C(CO)NC(=N)N13)NC(=N)N2)(O)O)OS(=O)(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	53461858
HMDB ID:	HMDB0040137
Chemspider ID:	26502476
Plant Metabolite Hub(Pmhub):	MS000163448

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y