Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	47104
Common Name:	2-Acetylpyrrole
Systematic Name:	1-(1H-pyrrol-2-yl)ethan-1-one
RefMet Name:	2-Acetylpyrrole
Synonyms:	[PubChem Synonyms]
Exact Mass:	109.0528 (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:	C6H7NO
InChIKey:	IGJQUJNPMOYEJY-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Carbonyl compounds
ClassyFire direct parent:	Aryl alkyl ketones
Massbank MS spectra:	View MS spectra
SMILES:	CC(=O)c1ccc[nH]1
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	14079
CHEBI ID:	59981
HMDB ID:	HMDB0035882
Chemspider ID:	13459
EPA CompTox DB:	DTXCID8027084
Plant Metabolite Hub(Pmhub):	MS000100412

Calculated physicochemical properties (?):

Heavy Atoms:	8
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	1
van der Waals Molecular volume:	100.97 Å3 molecule-1
Toplogical Polar Sufrace Area:	32.86 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	1
logP:	1.06
Molar Refractivity:	30.73
Fraction sp3 Carbons:	0.17
sp3 Carbons:	1

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.