Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52729
Common Name:	Tigecycline
Systematic Name:	(4S,4aS,5aR,12aS)-9-[(N-tert-butylglycyl)amino]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
Synonyms:	(4S,4aS,5aR,12aS)-9-(2-(tert-butylamino)acetamido)-4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide [PubChem Synonyms]
Exact Mass:	585.2799 (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:	C29H39N5O8
InChIKey:	FPZLLRFZJZRHSY-HJYUBDRYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Tetracyclines
ClassyFire subclass:	Tetracyclines
ClassyFire direct parent:	Aromatic homopolycyclic compounds
SMILES:	CC(C)(C)NCC(=O)Nc1cc(c2C[C@H]3C[C@H]4[C@@H](C(=C(C(=O)[C@]4(C(=C3C(=O)c2c1O)O)O)C(=O)N)O)N(C)C)N(C)C
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	54686904
CHEBI ID:	149836
HMDB ID:	HMDB0014700
EPA CompTox DB:	DTXCID80210286

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.