Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44589
Common Name:	Alternariol
Systematic Name:	3,7,9-trihydroxy-1-methyl-6H-benzo[c]chromen-6-one
Synonyms:	[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:	CEBXXEKPIIDJHL-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Coumarins and derivatives [C0000145]
ClassyFire subclass:	Coumarins and derivatives [C0000145]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1cc(cc2c1c1cc(cc(c1c(=O)o2)O)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5359485
CHEBI ID:	64983
HMDB ID:	HMDB0030831
KEGG ID:	C16838
Chemspider ID:	4514301
Natural Products Atlas ID:	NP020438
NP-MRD ID(NMR):	NP0004741
EPA CompTox DB:	DTXCID40136796
Plant Metabolite Hub(Pmhub):	MS000004157

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