Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54983
Common Name:	7-ethoxyresorufin
Systematic Name:	7-ethoxy-3H-phenoxazin-3-one
RefMet Name:	7-Ethoxyresorufin
Synonyms:	7-Ethoxyphenoxazone; 7-Ethoxyresorufin; Ethoxyresorufin; Resorufin ethyl ether [PubChem Synonyms]
Exact Mass:	241.0739 (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:	C14H11NO3
InChIKey:	CRCWUBLTFGOMDD-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzoxazines [C0001396]
ClassyFire subclass:	Phenoxazines [C0001855]
ClassyFire direct parent:	Phenoxazines [C0001855]
SMILES:	CCOc1ccc2c(c1)oc1cc(=O)ccc1n2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3294
CHEBI ID:	34480
HMDB ID:	HMDB0247249
KEGG ID:	C13630
Plant Metabolite Hub(Pmhub):	MS000023277

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	2
van der Waals Molecular volume:	199.87 Å3 molecule-1
Toplogical Polar Sufrace Area:	52.33 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	4
logP:	3.92
Molar Refractivity:	69.55
Fraction sp3 Carbons:	0.14
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