Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71401
Common Name:	arsorous acid
Systematic Name:	arsorous acid
RefMet Name:	Arsorous acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	125.9300 (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:	H3AsO3
InChIKey:	GCPXMJHSNVMWNM-UHFFFAOYSA-N
ClassyFire superclass:	Mixed metal/non-metal compounds
ClassyFire class:	Miscellaneous mixed metal/non-metals
ClassyFire subclass:	Miscellaneous metallic oxoanionic compounds
ClassyFire direct parent:	Miscellaneous arsenites
SMILES:	[As](O)(O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	545
CHEBI ID:	49900
HMDB ID:	HMDB0011620
MetaCyc ID:	CPD-763

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.