Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	27922
Common Name:	Emodin
Systematic Name:	1,3,8-trihydroxy-6-methylanthracene-9,10-dione
Synonyms:	[PubChem Synonyms]
Exact Mass:	270.0528 (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:	C15H10O5
InChIKey:	RHMXXJGYXNZAPX-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Aromatic polyketides [PK13]
LIPID MAPS subclass:	Anthracenes and phenanthrenes [PK1304]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1cc2c(c(c1)O)C(=O)c1c(cc(cc1O)O)C2=O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3220
LIPID MAPS ID:	LMPK13040008
CHEBI ID:	42223
HMDB ID:	HMDB0035214
KEGG ID:	C10343
Chemspider ID:	3107
MetaCyc ID:	CPD-8215
Natural Products Atlas ID:	NP020090
NP-MRD ID(NMR):	NP0003774
EPA CompTox DB:	DTXCID205231
Plant Metabolite Hub(Pmhub):	MS000000854

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