Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51528
Common Name:	Sinapoyl aldehyde
Systematic Name:	(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal
RefMet Name:	Sinapoyl aldehyde
Synonyms:	(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylaldehyde; (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenal; sinapyl aldehyde [PubChem Synonyms]
Exact Mass:	208.0736 (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:	C11H12O4
InChIKey:	CDICDSOGTRCHMG-ONEGZZNKSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Phenols
ClassyFire subclass:	Methoxyphenols
ClassyFire direct parent:	Methoxyphenols
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	COc1cc(/C=C/C=O)cc(c1O)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280802
CHEBI ID:	27949
KEGG ID:	C05610
BMRB ID:	bmse010085
MetaCyc ID:	SINAPALDEHYDE
NP-MRD ID(NMR):	NP0002812
Plant Metabolite Hub(Pmhub):	MS000014063
PhytoHub ID:	PHUB000637

Calculated physicochemical properties (?):

Heavy Atoms:	15
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	4
van der Waals Molecular volume:	197.56 Å3 molecule-1
Toplogical Polar Sufrace Area:	55.76 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	1.62
Molar Refractivity:	56.31
Fraction sp3 Carbons:	0.18
sp3 Carbons:	2

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.