Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68189
Common Name:	Saphenamycin
Systematic Name:	6-[1-(2-hydroxy-6-methyl-benzoyl)oxyethyl]phenazine-1-carboxylic acid
RefMet Name:	Saphenamycin
Synonyms:	A-32256 [PubChem Synonyms]
Exact Mass:	402.1216 (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:	C23H18N2O5
InChIKey:	AXHGAUSFRHOIGV-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:	Cc1cccc(c1C(=O)OC(C)c1cccc2c1nc1cccc(c1n2)C(=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	134184
KEGG ID:	C12311
NP-MRD ID(NMR):	NP0022073
Plant Metabolite Hub(Pmhub):	MS000022996

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