Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68058
Common Name:	Rapanone
Systematic Name:	2,5-dihydroxy-3-tridecyl-1,4-benzoquinone
RefMet Name:	Rapanone
Synonyms:	2,5-Dihydroxy-3-tridecylcyclohexa-2,5-diene-1,4-dione; 2,5-Dihydroxy-3-tridecyl-[1,4]benzoquinone; SureCN2311835; AC1L2P79 [PubChem Synonyms]
Exact Mass:	322.2144 (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:	C19H30O4
InChIKey:	AMKNOBHCKRZHIO-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Aromatic polyketides
LIPID MAPS subclass:	Benzoquinones
SMILES:	CCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	100659
LIPID MAPS ID:	LMPK15050009
CHEBI ID:	8779
KEGG ID:	C10399
EPA CompTox DB:	DTXCID10221264
Plant Metabolite Hub(Pmhub):	MS000021611

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