Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69873
Common Name:	4-Demethylpremithramycinone
Systematic Name:	(1S,4aR,12aS)-3-acetyl-1,4,4a,6,7,9-hexahydroxy-12,12a-dihydro-1H-tetracene-2,5-dione
RefMet Name:	4-Demethylpremithramycinone
Synonyms:	C12382; AC1L9F7I [PubChem Synonyms]
Exact Mass:	400.0794 (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:	C20H16O9
InChIKey:	DBIXWBXNZRHOIB-KAFSRPFYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Naphthalenes [C0000023]
ClassyFire subclass:	Naphthols and derivatives [C0002441]
ClassyFire direct parent:	Naphthols and derivatives [C0002441]
SMILES:	CC(=O)C1=C([C@@]2([C@@H](Cc3cc4cc(cc(c4c(c3C2=O)O)O)O)[C@@H](C1=O)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:	443794
KEGG ID:	C12382
Plant Metabolite Hub(Pmhub):	MS000023044

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