Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44829
Common Name:	Glycerol alpha-monochlorohydrin
Systematic Name:	3-chloropropane-1,2-diol
RefMet Name:	Glycerol alpha-monochlorohydrin
Synonyms:	[PubChem Synonyms]
Exact Mass:	110.0135 (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:	C3H7ClO2
InChIKey:	SSZWWUDQMAHNAQ-UHFFFAOYSA-N
ClassyFire superclass:	Organohalogen compounds
ClassyFire class:	Halohydrins
ClassyFire subclass:	Chlorohydrins
ClassyFire direct parent:	Chlorohydrins
SMILES:	C(C(CO)O)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7290
CHEBI ID:	18721
HMDB ID:	HMDB0031334
KEGG ID:	C18676
Chemspider ID:	7018
MetaCyc ID:	CPD0-1953
EPA CompTox DB:	DTXCID00664
Plant Metabolite Hub(Pmhub):	MS000026678

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.