Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	39043
Common Name:	2-Propyn-1-al
Systematic Name:	prop-2-ynal
RefMet Name:	2-Propyn-1-al
Synonyms:	[PubChem Synonyms]
Exact Mass:	54.0106 (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:	C3H2O
InChIKey:	IJNJLGFTSIAHEA-UHFFFAOYSA-N
ClassyFire superclass:	Carbides [C0004469]
ClassyFire class:	Acetylides [C0004478]
ClassyFire subclass:	Acetylides [C0004478]
ClassyFire direct parent:	Aliphatic acyclic compounds
SMILES:	C#CC=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	12222
CHEBI ID:	27976
HMDB ID:	HMDB0006803
KEGG ID:	C05985
Chemspider ID:	11721
Plant Metabolite Hub(Pmhub):	MS000018949

Calculated physicochemical properties (?):

Heavy Atoms:	4
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	61.33 Å3 molecule-1
Toplogical Polar Sufrace Area:	17.07 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	1
logP:	-0.18
Molar Refractivity:	14.90
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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