Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70366
Common Name:	Irisxanthone
Systematic Name:	1,3,6-trihydroxy-5-methoxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]xanthen-9-one
RefMet Name:	Irisxanthone
Synonyms:	AC1NQYSA; C10067; MolPort-005-944-901; ZINC04098528; NP-007365 [PubChem Synonyms]
Exact Mass:	436.1006 (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:	C20H20O11
InChIKey:	MTQVPZUZBBTLNO-HSLVGEKZSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Aromatic polyketides
LIPID MAPS subclass:	Xanthones
SMILES:	COc1c(ccc2c(=O)c3c(cc(c(c3O)[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)oc12)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281637
CHEBI ID:	5973
KEGG ID:	C10067
EPA CompTox DB:	DTXCID30829842
Plant Metabolite Hub(Pmhub):	MS000011539

Calculated physicochemical properties (?):

Heavy Atoms:	31
Rings:	4
Aromatic Rings:	3
Rotatable Bonds:	3
van der Waals Molecular volume:	350.63 Å3 molecule-1
Toplogical Polar Sufrace Area:	192.35 Å2 molecule-1
Hydrogen Bond Donors:	7
Hydrogen Bond Acceptors:	11
logP:	1.92
Molar Refractivity:	106.90
Fraction sp3 Carbons:	0.35
sp3 Carbons:	7

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