Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54985
Common Name:	9-anthroic acid
Systematic Name:	anthracene-9-carboxylic acid
Synonyms:	9-Anthroic acid; 9-anthracenecarboxylic acid; 9-carboxyanthracene; A9C; ANCA; Anthracene-9-carboxylic acid; anthracene-10-carboxylic acid [PubChem Synonyms]
Exact Mass:	222.0681 (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:	C15H10O2
InChIKey:	XGWFJBFNAQHLEF-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Anthracenes [C0000018]
ClassyFire subclass:	Anthracenecarboxylic acids and derivatives [C0001911]
ClassyFire direct parent:	Anthracenecarboxylic acids [C0002424]
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)cc1ccccc1c2C(=O)O
Studies:	-

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External database links:

PubChem CID:	2201
CHEBI ID:	34507
HMDB ID:	HMDB0248461
Plant Metabolite Hub(Pmhub):	MS000007745

Calculated physicochemical properties (?):

Heavy Atoms:	17
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	1
van der Waals Molecular volume:	194.74 Å3 molecule-1
Toplogical Polar Sufrace Area:	37.30 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	3.69
Molar Refractivity:	68.41
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