Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43990
Common Name:	Cinnamyl alcohol
Systematic Name:	3-phenylprop-2-en-1-ol
RefMet Name:	Cinnamyl alcohol
Synonyms:	[PubChem Synonyms]
Exact Mass:	134.0732 (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:	C9H10O
InChIKey:	OOCCDEMITAIZTP-DAXSKMNVSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Cinnamyl alcohols
ClassyFire subclass:	Cinnamyl alcohols
ClassyFire direct parent:	Aromatic homomonocyclic compounds
SMILES:	c1ccc(cc1)/C=CCO
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280511
CHEBI ID:	33226
HMDB ID:	HMDB0029697
KEGG ID:	C02394
Chemspider ID:	4444146
Plant Metabolite Hub(Pmhub):	MS000002685

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.