Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55605
Common Name:	Anthralin
Systematic Name:	1,8-dihydroxyanthracen-9(10H)-one
RefMet Name:	Anthralin
Synonyms:	1,8-dihydroxy-9(10H)-anthracenone; 1,8-dihydroxy-9-anthrone; 1,8-dihydroxyanthrone; dithranol [PubChem Synonyms]
Exact Mass:	226.0630 (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:	C14H10O3
InChIKey:	NUZWLKWWNNJHPT-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Anthracenes [C0000018]
ClassyFire subclass:	Anthracenes [C0000018]
ClassyFire direct parent:	Aromatic homopolycyclic compounds
SMILES:	c1cc2Cc3cccc(c3C(=O)c2c(c1)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2202
CHEBI ID:	37510
HMDB ID:	HMDB0248463
KEGG ID:	C06831
EPA CompTox DB:	DTXCID504538
Plant Metabolite Hub(Pmhub):	MS000019380

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