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
ClassyFire class:	Anthracenes
ClassyFire subclass:	Anthracenecarboxylic acids and derivatives
ClassyFire direct parent:	Anthracenecarboxylic acids
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)cc1ccccc1c2C(=O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

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

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.