Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70492
Common Name:	Dynemicin A
Systematic Name:	7-methoxy-2-methylene-3-oxo-4H-1,4-benzoxazine-5-carboxylic acid
RefMet Name:	Dynemicin A
Synonyms:	C11471 [PubChem Synonyms]
Exact Mass:	537.1060 (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:	C30H19NO9
InChIKey:	AFMYMMXSQGUCBK-CWSCUYGGSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Anthracenes [C0000018]
ClassyFire subclass:	Anthraquinones [C0000151]
ClassyFire direct parent:	Anthraquinones [C0000151]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@H]1C(=C([C@@H]2C#C/C=C\C#CC3[C@@]41[C@@]2(c1cc(c2c(c1N3)C(=O)c1c(ccc(c1C2=O)O)O)O)O4)OC)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:	5281927
KEGG ID:	C11471
NP-MRD ID(NMR):	NP0015941
Plant Metabolite Hub(Pmhub):	MS000022346

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