Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	27929
Common Name:	Rhein
Systematic Name:	4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
RefMet Name:	Rhein
Synonyms:	[PubChem Synonyms]
Exact Mass:	284.0321 (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:	C15H8O6
InChIKey:	FCDLCPWAQCPTKC-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Aromatic polyketides [PK13]
LIPID MAPS subclass:	Anthracenes and phenanthrenes [PK1304]
Massbank MS spectra:	View MS spectra
SMILES:	c1cc2c(c(c1)O)C(=O)c1c(cc(cc1O)C(=O)O)C2=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10168
LIPID MAPS ID:	LMPK13040015
CHEBI ID:	8825
HMDB ID:	HMDB0032876
KEGG ID:	C10401
Chemspider ID:	9762
EPA CompTox DB:	DTXCID606000
Plant Metabolite Hub(Pmhub):	MS000005713
PhytoHub ID:	PHUB002553

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