Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52374
Common Name:	(1R,2S)-1,2-dihydronaphthalene-1,2-diol
Systematic Name:	(1R,2S)-1,2-dihydronaphthalene-1,2-diol
RefMet Name:	(1R,2S)-1,2-Dihydronaphthalene-1,2-diol
Synonyms:	(1R,2S)-1,2-dihydronaphthalene-1,2-diol [PubChem Synonyms]
Exact Mass:	162.0681 (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:	C10H10O2
InChIKey:	QPUHWUSUBHNZCG-VHSXEESVSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Naphthalenes [C0000023]
ClassyFire subclass:	Naphthalenes [C0000023]
ClassyFire direct parent:	Aromatic homopolycyclic compounds
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccc2c(c1)C=C[C@@H]([C@@H]2O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	440294
CHEBI ID:	44343
BMRB ID:	bmse000655
MetaCyc ID:	CIS-12-DIHYDRONAPHTHALENE-12-DIOL
NP-MRD ID(NMR):	NP0002834

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