Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54037
Common Name:	N-acetyl-1,4-benzoquinone imine
Systematic Name:	N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide
Synonyms:	4-Acetylimino-2,5-cyclohexadien-1-one; Acetimidoquinone; N-Acetyl-4-benzoquinoneimine; N-acetyl-p-benzoquinone imine [PubChem Synonyms]
Exact Mass:	149.0477 (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:	C8H7NO2
InChIKey:	URNSECGXFRDEDC-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds
ClassyFire class:	Organonitrogen compounds
ClassyFire subclass:	Imines
ClassyFire direct parent:	Secondary ketimines
SMILES:	CC(=O)/N=C /C=CC(=O)C=C1
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	39763
CHEBI ID:	29132
HMDB ID:	HMDB0060946

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	149.98 Å3 molecule-1
Toplogical Polar Sufrace Area:	46.50 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	0.67
Molar Refractivity:	41.40
Fraction sp3 Carbons:	0.12
sp3 Carbons:	1

Human Pathway links:

REACTOME pathways containing this metabolite

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.