Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54979
Common Name:	5,6,7,8-tetrahydro-2-naphthoic acid
Systematic Name:	5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
Synonyms:	1,2,3,4-tetrahydronaphthalene-6-carboxylic acid; 5,6,7,8-Tetrahydro-2-naphthoic acid; tetralin-beta-carboxylic acid [PubChem Synonyms]
Exact Mass:	176.0837 (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:	C11H12O2
InChIKey:	RSWXAGBBPCRION-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Naphthalenes
ClassyFire subclass:	Naphthalenecarboxylic acids and derivatives
ClassyFire direct parent:	Naphthalenecarboxylic acids
SMILES:	C1CCc2cc(ccc2C1)C(=O)O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	70804
CHEBI ID:	34447
Plant Metabolite Hub(Pmhub):	MS000023509

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.