Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43272
Common Name:	Topotecan
Systematic Name:	(19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
RefMet Name:	Topotecan
Synonyms:	[PubChem Synonyms]
Exact Mass:	421.1638 (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:	C23H23N3O5
InChIKey:	UCFGDBYHRUNTLO-QHCPKHFHSA-N
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire class:	Camptothecins
ClassyFire subclass:	Camptothecins
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CC[C@@]1(c2cc3c4c(cc5c(CN(C)C)c(ccc5n4)O)Cn3c(=O)c2COC1=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	60700
CHEBI ID:	63632
HMDB ID:	HMDB0015164
KEGG ID:	C11158
Chemspider ID:	54705
EPA CompTox DB:	DTXCID10197117
Plant Metabolite Hub(Pmhub):	MS000008426

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.