Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69895
Common Name:	Dihydro-NAME
Systematic Name:	methyl 2-[4,5-dihydroxy-3-(3-hydroxybutanoyl)-9,10-dioxo-2-anthryl]acetate
RefMet Name:	Dihydro-NAME
Synonyms:	Dihydro-nogalonic acid methyl ester; AC1L9F9U; C12418 [PubChem Synonyms]
Exact Mass:	398.1002 (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:	C21H18O8
InChIKey:	PUVXBJLNMVCYJW-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Anthracenes [C0000018]
ClassyFire subclass:	Anthraquinones [C0000151]
ClassyFire direct parent:	Anthraquinones [C0000151]
SMILES:	CC(CC(=O)c1c(cc2c(c1O)C(=O)c1c(cccc1O)C2=O)CC(=O)OC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443823
KEGG ID:	C12418
Plant Metabolite Hub(Pmhub):	MS000023078

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