Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	98006
Common Name:	11-O-demethyl-7-methoxypradimicinone II
Systematic Name:	2-[[(5S,6S)-1,5,6,9,11,14-hexahydroxy-7-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	565.1220 (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:	C28H23NO12
InChIKey:	LUUJABHWSNILKN-ZMZKXLKISA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Naphthacenes
ClassyFire subclass:	Tetracenequinones
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1cc2c(c3c([C@@H]([C@H]2O)O)c(c2c(C(=O)c4cc(cc(c4C2=O)O)O)c3O)OC)c(c1C(=O)NC(C)C(=O)O)O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	441173
Natural Products Atlas ID:	NPA021272
NP-MRD ID(NMR):	NP0022962

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.