Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	27918
Common Name:	7-Chloroemodin
Systematic Name:	2-chloro-1,3,8-trihydroxy-6-methylanthracene-9,10-dione
RefMet Name:	7-Chloroemodin
Synonyms:	[PubChem Synonyms]
Exact Mass:	304.0139 (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:	C15H9ClO5
InChIKey:	AVSZOSVPTLSHOV-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Aromatic polyketides [PK13]
LIPID MAPS subclass:	Anthracenes and phenanthrenes [PK1304]
SMILES:	Cc1cc2c(c(c1)O)C(=O)c1c(cc(c(c1O)Cl)O)C2=O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442729
LIPID MAPS ID:	LMPK13040004
CHEBI ID:	2256
KEGG ID:	C10311
Natural Products Atlas ID:	NP017406
EPA CompTox DB:	DTXCID90283022
Plant Metabolite Hub(Pmhub):	MS000021545

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