Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69660
Common Name:	SN-38 carboxylate form
Systematic Name:	(2S)-2-[12-ethyl-2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-butanoate
RefMet Name:	SN-38
Synonyms:	C11366; AC1L9E3W; ZINC00967786 [PubChem Synonyms]
Exact Mass:	409.1400 (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:	C22H21N2O6
InChIKey:	IRKZFHZUIBLGKU-QFIPXVFZSA-M
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire class:	Camptothecins
ClassyFire subclass:	Camptothecins
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CCc1c2cc(ccc2nc2c1Cn1c2cc(c(CO)c1=O)[C@@](CC)(C(=O)[O-])O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443148
CHEBI ID:	8989
HMDB ID:	HMDB0060510
KEGG ID:	C11173
Plant Metabolite Hub(Pmhub):	MS000022154

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.