Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70375
Common Name:	Norlichexanthone
Systematic Name:	1,3,6-trihydroxy-8-methyl-xanthen-9-one
RefMet Name:	Norlichexanthone
Synonyms:	CHEMBL466154; 1,3,6-Trihydroxy-8-methyl-9H-xanthen-9-one; 9H-xanthen-9-one, 1,3,6-trihydroxy-8-methyl-; AC1NQYTV [PubChem Synonyms]
Exact Mass:	258.0528 (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:	C14H10O5
InChIKey:	AQZHBCDRWFMXIN-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Aromatic polyketides
LIPID MAPS subclass:	Xanthones
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1cc(cc2c1c(=O)c1c(cc(cc1o2)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:	5281657
CHEBI ID:	7632
KEGG ID:	C10087
NP-MRD ID(NMR):	NP0026471
Plant Metabolite Hub(Pmhub):	MS000004868

Calculated physicochemical properties (?):

Heavy Atoms:	19
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	0
van der Waals Molecular volume:	206.45 Å3 molecule-1
Toplogical Polar Sufrace Area:	90.90 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	5
logP:	3.27
Molar Refractivity:	69.83
Fraction sp3 Carbons:	0.07
sp3 Carbons:	1

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