Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70786
Common Name:	Elloramycin A
Systematic Name:	methyl (6aR,7S,10aR)-6a,7,12-trihydroxy-8,10a-dimethoxy-1-methyl-6,10,11-trioxo-3-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyl-tetrahydropyran-2-yl]oxy-7H-tetracene-2-carboxylate
RefMet Name:	Elloramycin A
Synonyms:	CHEMBL1957887; C12381 [PubChem Synonyms]
Exact Mass:	660.2054 (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:	C32H36O15
InChIKey:	OYEXGNNKRQPUBW-FJYHMNRNSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Naphthacenes [C0000022]
ClassyFire subclass:	Tetracenequinones [C0000155]
ClassyFire direct parent:	Tetracenequinones [C0000155]
SMILES:	Cc1c2c(cc3c(c2O)C(=O)[C@@]2(C(=O)C=C([C@H]([C@@]2(C3=O)O)O)OC)OC)cc(c1C(=O)OC)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)OC)OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10009567
KEGG ID:	C12381
Plant Metabolite Hub(Pmhub):	MS000023043

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