Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54980
Common Name:	5,6,7,8-tetrahydro-2-naphthol
Systematic Name:	5,6,7,8-tetrahydronaphthalen-2-ol
Synonyms:	2-hydroxy-5,6,7,8-tetrahydronaphthalene; 5,6,7,8-Tetrahydro-2-naphthol; 5,6,7,8-tetrahydro-2-hydroxynaphthalene; 5,6,7,8-tetrahydro-2-naphthalenol; 5,6,7,8-tetrahydro-beta-naphthol; 6-hydroxy-1,2,3,4-tetrahydronaphthalene; 6-hydroxytetralin; 6-tetralinol [PubChem Synonyms]
Exact Mass:	148.0888 (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:	C10H12O
InChIKey:	UMKXSOXZAXIOPJ-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Tetralins [C0000048]
ClassyFire subclass:	Tetralins [C0000048]
ClassyFire direct parent:	Aromatic homopolycyclic compounds
SMILES:	C1CCc2cc(ccc2C1)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	14305
CHEBI ID:	34448
Plant Metabolite Hub(Pmhub):	MS000002716

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	0
van der Waals Molecular volume:	146.81 Å3 molecule-1
Toplogical Polar Sufrace Area:	20.23 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	1
logP:	2.27
Molar Refractivity:	44.75
Fraction sp3 Carbons:	0.40
sp3 Carbons:	4

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