Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51406
Common Name:	Camptothecin
Systematic Name:	(4S)-4-ethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione
RefMet Name:	Camptothecin
Synonyms:	(+)-camptothecin; (+)-camptothecine; (S)-(+)-camptothecin; 20(S)-camptothecine; 21,22-Secocamptothecin-21-oic acid lactone; CPT; Camptothecine; D-camptothecin [PubChem Synonyms]
Exact Mass:	348.1110 (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:	C20H16N2O4
InChIKey:	VSJKWCGYPAHWDS-FQEVSTJZSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Camptothecins [C0000240]
ClassyFire subclass:	Camptothecins [C0000240]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC[C@@]1(c2cc3c4c(cc5ccccc5n4)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:	24360
CHEBI ID:	27656
KEGG ID:	C01897
MetaCyc ID:	CPD-11776
Natural Products Atlas ID:	NP018135
NP-MRD ID(NMR):	NP0006153
EPA CompTox DB:	DTXCID70206219
Plant Metabolite Hub(Pmhub):	MS000004187

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