Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	48429
Common Name:	Etrogol
Systematic Name:	2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethan-1-ol
Synonyms:	[PubChem Synonyms]
Exact Mass:	206.1307 (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:	C13H18O2
InChIKey:	IBVFUNAQXWFZQB-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Phenols
ClassyFire subclass:	Tyrosols and derivatives
ClassyFire direct parent:	Tyrosols and derivatives
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(=CCOc1ccc(cc1)CCO)C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10398072
HMDB ID:	HMDB0039101
Chemspider ID:	8573510
Natural Products Atlas ID:	NP000070
NP-MRD ID(NMR):	NP0004713
Plant Metabolite Hub(Pmhub):	MS000188720

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.