Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67888
Common Name:	Alkannin
Systematic Name:	5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methyl-pent-3-enyl]naphthalene-1,4-dione
RefMet Name:	Alkannin
Synonyms:	Alkannin (VAN); Anchusin (VAN); Alkanna red (VAN); Anchusa acid (VAN) [PubChem Synonyms]
Exact Mass:	288.0998 (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:	C16H16O5
InChIKey:	NEZONWMXZKDMKF-JTQLQIEISA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Naphthalenes [C0000023]
ClassyFire subclass:	Naphthoquinones [C0000153]
ClassyFire direct parent:	Naphthoquinones [C0000153]
MoNA MS spectra:	View MS spectra
SMILES:	CC(=CC[C@@H](C1=CC(=O)c2c(ccc(c2C1=O)O)O)O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	72521
KEGG ID:	C10292
Plant Metabolite Hub(Pmhub):	MS000004200

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