Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	98012
Common Name:	11-O-demethylpradimicinone I
Systematic Name:	2-[[(5S,6S)-1,5,6,9,11,14-hexahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	535.1115 (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:	C27H21NO11
InChIKey:	IJJFUQHXTUKIGS-KADLPKKJSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Naphthacenes [C0000022]
ClassyFire subclass:	Tetracenequinones [C0000155]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1cc2c(c3c(cc4c(C(=O)c5cc(cc(c5C4=O)O)O)c3O)[C@@H]([C@H]2O)O)c(c1C(=O)NC(C)C(=O)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441170
Natural Products Atlas ID:	NPA021266
NP-MRD ID(NMR):	NP0022964
Plant Metabolite Hub(Pmhub):	MS000019356

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