Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69429
Common Name:	Cassiamin C
Systematic Name:	2-(1,8-dihydroxy-3-methyl-9,10-dioxo-2-anthryl)-1,8-dihydroxy-3-methyl-anthracene-9,10-dione
RefMet Name:	Cassiamin C
Synonyms:	AC1L9DAZ; C10308; CHEMBL516967 [PubChem Synonyms]
Exact Mass:	506.1002 (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:	C30H18O8
InChIKey:	VUPMYTWJSPRETC-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Aromatic polyketides
LIPID MAPS subclass:	Anthracenes and phenanthrenes
SMILES:	Cc1cc2c(c(c1c1c(C)cc3c(c1O)C(=O)c1c(cccc1O)C3=O)O)C(=O)c1c(cccc1O)C2=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442728
CHEBI ID:	3455
KEGG ID:	C10308
EPA CompTox DB:	DTXCID30283021
Plant Metabolite Hub(Pmhub):	MS000021542

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