Metabolomics Structure Database

 
MW REGNO: 63190
Common Name:Tanespimycin
Systematic Name:(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-en-1-ylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
Synonyms:17-(Allylamino)-17-demethoxygeldanamycin; 17-(Allylamino)geldanamycin; 17-AAG; 17-Demethoxy-17-allylamino geldanamycin; 17-N-allylamino-17-demethoxygeldanamycin; 17-allylaminogeldanamycin; 17-demethoxy-17-(2-propenylamino)geldanamycin; 17AAG [PubChem Synonyms]
Exact Mass:
585.3050 (neutral)    Calculate m/z:
Formula:C31H43N3O8
InChIKey:AYUNIORJHRXIBJ-TXHRRWQRSA-N
ClassyFire superclass:Phenylpropanoids and polyketides [C0000261]
ClassyFire class:Macrolactams [C0000064]
ClassyFire subclass:Macrolactams [C0000064]
ClassyFire direct parent:Aliphatic heteropolycyclic compounds
SMILES:C=CCNC1=C2C[C@@H](C)C[C@@H]([C@@H]([C@@H](C)/C=C(\C)/[C@@H]([C@H](/C=C\C=C(/C)\C(=O)NC(=CC1=O)C2=O)OC)OC(=O)N)O)OC
Studies:-

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External database links:

PubChem CID:6505803
CHEBI ID:64153
EPA CompTox DB:DTXCID60810324

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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