Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42785
Common Name:	Triprolidine
Systematic Name:	2-[(1E)-1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl]pyridine
RefMet Name:	Triprolidine
Synonyms:	[PubChem Synonyms]
Exact Mass:	278.1783 (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:	C19H22N2
InChIKey:	CBEQULMOCCWAQT-WOJGMQOQSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Styrenes
ClassyFire direct parent:	Styrenes
Massbank MS spectra:	View MS spectra
SMILES:	Cc1ccc(cc1)/C(=CCN1CCCC1)/c1ccccn1
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:	5282443
CHEBI ID:	84116
HMDB ID:	HMDB0014571
Chemspider ID:	4445597
EPA CompTox DB:	DTXCID50225948
Plant Metabolite Hub(Pmhub):	MS000239496

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	4
van der Waals Molecular volume:	281.90 Å3 molecule-1
Toplogical Polar Sufrace Area:	16.13 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	4.77
Molar Refractivity:	89.64
Fraction sp3 Carbons:	0.32
sp3 Carbons:	6

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.