Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67659
Common Name:	Dihydroconiferyl alcohol
Systematic Name:	4-(3-hydroxypropyl)-2-methoxy-phenol
Synonyms:	3-(4-HYDROXY-3-METHOXYPHENYL)-1-PROPANOL; 1-Propanol, 3-(4-hydroxy-3-methoxyphenyl); 4-(3-hydroxypropyl)-2-methoxyphenol; 1-Propanol, 3-(4-hydroxy-3-methoxyphenyl)- [PubChem Synonyms]
Exact Mass:	182.0943 (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:	C10H14O3
InChIKey:	MWOMNLDJNQWJMK-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Phenols
ClassyFire subclass:	Methoxyphenols
ClassyFire direct parent:	Methoxyphenols
NP-MRD NMR spectra:	View NMR spectra
SMILES:	COc1cc(CCCO)ccc1O
Studies:	Available studies(via PubChem CID)

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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.