Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69808
Common Name:	1-Phenazinecarboxylic acid, 6-acetyl-
Systematic Name:	6-acetylphenazine-1-carboxylic acid
RefMet Name:	1-Phenazinecarboxylic acid, 6-acetyl-
Synonyms:	6-Acetylphenazine-1-carboxylic acid; ACMC-20moxt; AC1L9EXZ; C12120 [PubChem Synonyms]
Exact Mass:	266.0691 (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:	C15H10N2O3
InChIKey:	VRKHKGIAJQUVOY-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazanaphthalenes [C0004788]
ClassyFire subclass:	Benzodiazines [C0004789]
ClassyFire direct parent:	Phenazines and derivatives [C0000416]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(=O)c1cccc2c1nc1cccc(c1n2)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443635
CHEBI ID:	29501
KEGG ID:	C12120
Natural Products Atlas ID:	NP002600
NP-MRD ID(NMR):	NP0019027
EPA CompTox DB:	DTXCID60283216
Plant Metabolite Hub(Pmhub):	MS000022856

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	2
van der Waals Molecular volume:	222.89 Å3 molecule-1
Toplogical Polar Sufrace Area:	80.15 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	5
logP:	2.68
Molar Refractivity:	74.01
Fraction sp3 Carbons:	0.07
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