Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68797
Common Name:	Pradimicinone II
Systematic Name:	2-[[(5S,6S)-1,5,6,7,9,14-hexahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
RefMet Name:	Pradimicinone II
Synonyms:	AC1L9AOR; C06780 [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:	SBIJXMUETDVEQB-CJERNAKNSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Naphthacenes
ClassyFire subclass:	Tetracenequinones
ClassyFire direct parent:	Tetracenequinones
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1cc2c(c3c(c(c4c(C(=O)c5cc(cc(c5C4=O)O)OC)c3O)O)[C@@H]([C@H]2O)O)c(c1C(=O)NC(C)C(=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:	441174
CHEBI ID:	8353
KEGG ID:	C06780
Natural Products Atlas ID:	NP021265
NP-MRD ID(NMR):	NP0022971
Plant Metabolite Hub(Pmhub):	MS000019360

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.