Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68475
Common Name:	CERCOSPORIN
Systematic Name:	2-(1,3-benzodioxol-5-yl)quinoline
RefMet Name:	Cercosporin
Synonyms:	CERCOSPORIN, PURE; AC1L7HLI; AC1Q6BG4 [PubChem Synonyms]
Exact Mass:	534.1526 (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:	C29H26O10
InChIKey:	MXLWQNCWIIZUQT-QWRGUYRKSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Aromatic polyketides
LIPID MAPS subclass:	Naphthalenes and naphthoquinones
SMILES:	C[C@@H](Cc1c2c3c(C[C@H](C)O)c(c(c4C(=O)C=C5c(c6C(=CC(=O)c(c26)c(c1OC)O)OCO5)c34)O)OC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	360901
CHEBI ID:	3556
KEGG ID:	C10309
Natural Products Atlas ID:	NP013081
Plant Metabolite Hub(Pmhub):	MS000013646

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.