Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68151
Common Name:	Rubiadin
Systematic Name:	1,3-dihydroxy-2-methyl-anthracene-9,10-dione
Synonyms:	Rubiadine; 1,3-dihydroxy-2-methyl-9,10-anthraquinone; CCRIS 4533; CHEBI:69533 [PubChem Synonyms]
Exact Mass:	254.0579 (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:	C15H10O4
InChIKey:	IRZTUXPRIUZXMP-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Anthracenes
ClassyFire subclass:	Anthraquinones
ClassyFire direct parent:	Hydroxyanthraquinones
SMILES:	Cc1c(cc2c(c1O)C(=O)c1ccccc1C2=O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	124062
LIPID MAPS ID:	LMPK13040018
HMDB ID:	HMDB0257354
KEGG ID:	C10402
EPA CompTox DB:	DTXCID4074142
Plant Metabolite Hub(Pmhub):	MS000005048

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.