Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38829
Common Name:	(S)-Propane-1,2-diol
Systematic Name:	(2S)-propane-1,2-diol
RefMet Name:	Propylene glycol
Synonyms:	[PubChem Synonyms]
Exact Mass:	76.0524 (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:	C3H8O2
InChIKey:	DNIAPMSPPWPWGF-VKHMYHEASA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Alcohols and polyols [C0000129]
ClassyFire direct parent:	1,2-diols [C0002467]
SMILES:	C[C@@H](CO)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	439846
CHEBI ID:	29002
HMDB ID:	HMDB0006213
KEGG ID:	C00583
Chemspider ID:	388890
METLIN ID:	3220
MetaCyc ID:	PROPANE-1-2-DIOL

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