Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67417
Common Name:	Cerebril
Systematic Name:	3-aminopropane-1-sulfonic acid
RefMet Name:	Cerebril
Synonyms:	3-Aminopropanesulfonate; 3-aminopropanesulfonic acid; ZINC01529636; CPD-11725; Homotaurine [PubChem Synonyms]
Exact Mass:	139.0303 (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:	C3H9NO3S
InChIKey:	SNKZJIOFVMKAOJ-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Organic sulfonic acids and derivatives
ClassyFire subclass:	Organosulfonic acids and derivatives
ClassyFire direct parent:	Organosulfonic acids
SMILES:	C(CN)CS(=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:	1646
CHEBI ID:	194495
HMDB ID:	HMDB0253211
KEGG ID:	C03349
MetaCyc ID:	CPD-11725
Plant Metabolite Hub(Pmhub):	MS000017907

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.