Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52931
Common Name:	Actinorhodin
Systematic Name:	[3'-carboxymethyl-5,5',10,10'-tetrahydroxy-1,1'-dimethyl-6,6',9,9'-tetraoxo-3,3',4,4'6,6'9,9'-octahydro-1H,1'H-8,8'-bi(benzo[g]isochromen)-3-yl]acetic acid
RefMet Name:	Actinorhodin
Synonyms:	Actinorhodin; Actinorhodine [PubChem Synonyms]
Exact Mass:	634.1323 (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:	C32H26O14
InChIKey:	FXTIILIJTTYSLT-WYUUTHIRSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Isochromanequinones [C0001649]
ClassyFire subclass:	Isochromanequinones [C0001649]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	C[C@@H]1c2c(C[C@@H](CC(=O)O)O1)c(c1C(=O)C=C(C3=CC(=O)c4c(C3=O)c(c3[C@@H](C)O[C@@H](Cc3c4O)CC(=O)O)O)C(=O)c1c2O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441143
CHEBI ID:	2448
KEGG ID:	C06691
Plant Metabolite Hub(Pmhub):	MS000019305

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