Metabolomics Structure Database

 
Created with Raphaƫl 2.1.0OOONOONHOHOOClOH
MW REGNO: 21311
Common Name:Ansamitocin P3
Systematic Name:[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-methylpropanoate
RefMet Name:Ansamitocin P3
Synonyms: [PubChem Synonyms]
Exact Mass:
634.2657 (neutral)    Calculate m/z:
Formula:C32H43ClN2O9
InChIKey:OPQNCARIZFLNLF-JBHFWYGFSA-N
LIPID MAPS Category:Polyketides [PK]
LIPID MAPS mainclass:Macrolides and lactone polyketides [PK04]
SMILES:CC(C)C(=O)O[C@H]1CC(=O)N(C)c2cc(C/C(=C/C=C/[C@H]([C@]3(C[C@@H]([C@@H](C)[C@H]4[C@@]1(C)O4)OC(=O)N3)O)OC)/C)cc(c2Cl)OC
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

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

  logo