Metabolomics Structure Database

 
MW REGNO: 21275
Common Name:6-deoxyerythronolide B
Systematic Name:(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
RefMet Name:6-Deoxyerythronolide B
Synonyms: [PubChem Synonyms]
Exact Mass:
386.2668 (neutral)    Calculate m/z:
Formula:C21H38O6
InChIKey:HQZOLNNEQAKEHT-IBBGRPSASA-N
LIPID MAPS Category:Polyketides [PK]
LIPID MAPS mainclass:Macrolides and lactone polyketides [PK04]
NP-MRD NMR spectra:View NMR spectra
SMILES:CC[C@@H]1[C@H](C)[C@@H]([C@@H](C)C(=O)[C@H](C)C[C@H](C)[C@@H]([C@@H](C)[C@@H]([C@@H](C)C(=O)O1)O)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:121904
LIPID MAPS ID:LMPK04000002
CHEBI ID:16089
KEGG ID:C03240
MetaCyc ID:CPD-428
Natural Products Atlas ID:NP004018
NP-MRD ID(NMR):NP0021803
Plant Metabolite Hub(Pmhub):MS000017865

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

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