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
ClassyFire class:	Cinnamic acids and derivatives
ClassyFire subclass:	Hydroxycinnamic acids and derivatives
ClassyFire direct parent:	Hydroxycinnamic acids and derivatives
Massbank MS spectra:	View MS spectra
SMILES:	COc1cc(ccc1O)/C=C/C(=O)NCCCCN
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

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
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.