Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	47147
Common Name:	Xanthopurpurin
Systematic Name:	1,3-dihydroxy-9,10-dihydroanthracene-9,10-dione
Synonyms:	[PubChem Synonyms]
Exact Mass:	240.0423 (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:	C14H8O4
InChIKey:	WPWWKBNOXTZDQJ-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Anthracenes
ClassyFire subclass:	Anthraquinones
ClassyFire direct parent:	Hydroxyanthraquinones
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)C(=O)c1cc(cc(c1C2=O)O)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	196978
CHEBI ID:	37502
HMDB ID:	HMDB0036006
KEGG ID:	C10370
Chemspider ID:	170598
Plant Metabolite Hub(Pmhub):	MS000007821

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	0
van der Waals Molecular volume:	205.92 Å3 molecule-1
Toplogical Polar Sufrace Area:	74.60 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	1.87
Molar Refractivity:	63.08
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.