Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37907
Common Name:	Dihydroxyacetone
Systematic Name:	1,3-dihydroxypropan-2-one
RefMet Name:	Dihydroxyacetone
Synonyms:	[PubChem Synonyms]
Exact Mass:	90.0317 (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:	C3H6O3
InChIKey:	RXKJFZQQPQGTFL-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Monosaccharides [C0001540]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	OCC(=O)CO
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	670
CHEBI ID:	16016
HMDB ID:	HMDB0001882
KEGG ID:	C00184
Chemspider ID:	650
METLIN ID:	6368
BMRB ID:	bmse000144
MetaCyc ID:	DIHYDROXYACETONE
NP-MRD ID(NMR):	NP0001189
EPA CompTox DB:	DTXCID003192
Plant Metabolite Hub(Pmhub):	MS000016814

Calculated physicochemical properties (?):

Heavy Atoms:	6
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	2
van der Waals Molecular volume:	84.19 Å3 molecule-1
Toplogical Polar Sufrace Area:	57.53 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	-0.89
Molar Refractivity:	20.16
Fraction sp3 Carbons:	0.67
sp3 Carbons:	2

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