Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69807
Common Name:	Saphenic acid methyl ester
Systematic Name:	methyl 6-(1-hydroxyethyl)phenazine-1-carboxylate
RefMet Name:	Saphenic acid methyl ester
Synonyms:	AC1L9EXW; SureCN3726592; MLS000863638; MEGxm0_000125 [PubChem Synonyms]
Exact Mass:	282.1004 (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:	C16H14N2O3
InChIKey:	CMJFOBNRYRSQGE-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(c1cccc2c1nc1cccc(c1n2)C(=O)OC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443634
KEGG ID:	C12118
Natural Products Atlas ID:	NP013427
NP-MRD ID(NMR):	NP0019028
EPA CompTox DB:	DTXCID50964522
Plant Metabolite Hub(Pmhub):	MS000022855

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