Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	147123
Common Name:	Fexaramine
Systematic Name:	methyl (2E)-3-{3-[N-({4-[4-(dimethylamino)phenyl]phenyl}methyl)cyclohexaneamido]phenyl}prop-2-enoate
Synonyms:	[PubChem Synonyms]
Exact Mass:	496.2726 (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:	C32H36N2O3
InChIKey:	VLQTUNDJHLEFEQ-KGENOOAVSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Biphenyls and derivatives
SMILES:	CN(C)c1ccc(cc1)c1ccc(cc1)CN(c1cccc(/C=C/C(=O)OC)c1)C(=O)C1CCCCC1
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	5326713
CHEBI ID:	80003
Drugbank ID:	DB02545
CHEMBL ID:	CHEMBL192966

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.