Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70441
Common Name:	Subaphylline
Systematic Name:	(E)-N-(4-aminobutyl)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enamide
RefMet Name:	Subaphylline
Synonyms:	Feruloylputrescine; N-Feruloylputrescine; 4-Oxy-3-methoxycinnamylputrescine; CINNAMAMIDE, N-(4-AMINOBUTYL)-4-HYDROXY-3-METHOXY-; N-(4-Aminobutyl)-4-hydroxy-3-methoxycinnamamide [PubChem Synonyms]
Exact Mass:	264.1474 (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:	C14H20N2O3
InChIKey:	SFUVCMKSYKHYLD-FNORWQNLSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Cinnamic acids and derivatives [C0000476]
ClassyFire subclass:	Hydroxycinnamic acids and derivatives [C0001391]
ClassyFire direct parent:	Hydroxycinnamic acids and derivatives [C0001391]
Massbank MS spectra:	View MS spectra
SMILES:	COc1cc(ccc1O)/C=C/C(=O)NCCCCN
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5281796
CHEBI ID:	9299
HMDB ID:	HMDB0139553
KEGG ID:	C10497
Plant Metabolite Hub(Pmhub):	MS000009850
PhytoHub ID:	PHUB000643

Calculated physicochemical properties (?):

Heavy Atoms:	19
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	7
van der Waals Molecular volume:	262.67 Å3 molecule-1
Toplogical Polar Sufrace Area:	84.58 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	3
logP:	1.84
Molar Refractivity:	75.97
Fraction sp3 Carbons:	0.36
sp3 Carbons:	5

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