Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43059
Common Name:	Irinotecan
Systematic Name:	(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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)-heptaen-7-yl 4-(piperidin-1-yl)piperidine-1-carboxylate
Synonyms:	[PubChem Synonyms]
Exact Mass:	586.2791 (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:	C33H38N4O6
InChIKey:	UWKQSNNFCGGAFS-XIFFEERXSA-N
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire class:	Camptothecins
ClassyFire subclass:	Camptothecins
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CCc1c2cc(ccc2nc2c1Cn1c2cc2c(COC(=O)[C@@]2(CC)O)c1=O)OC(=O)N1CCC(CC1)N1CCCCC1
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	60838
CHEBI ID:	105985
HMDB ID:	HMDB0014900
KEGG ID:	C16641
Chemspider ID:	54825
EPA CompTox DB:	DTXCID70197118
Plant Metabolite Hub(Pmhub):	MS000008211

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.