Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50907
Common Name:	N-caffeoylputrescine
Systematic Name:	(2E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide
RefMet Name:	N-Caffeoylputrescine
Synonyms:	(2E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)acrylamide [PubChem Synonyms]
Exact Mass:	250.1317 (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:	C13H18N2O3
InChIKey:	KTZNZCYTXQYEHT-GQCTYLIASA-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]
SMILES:	C(CCNC(=O)/C=C/c1ccc(c(c1)O)O)CN
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280559
CHEBI ID:	17417
HMDB ID:	HMDB0139529
KEGG ID:	C03002
Plant Metabolite Hub(Pmhub):	MS000015018

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	6
van der Waals Molecular volume:	245.37 Å3 molecule-1
Toplogical Polar Sufrace Area:	95.58 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	3
logP:	1.54
Molar Refractivity:	71.08
Fraction sp3 Carbons:	0.31
sp3 Carbons:	4

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