Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	155306
Common Name:	Altropane I-123
Systematic Name:	methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-[(2E)-3-(¹²³I)iodoprop-2-en-1-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate
Synonyms:	[PubChem Synonyms]
Exact Mass:	425.0612 (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:	C18H21FINO2
InChIKey:	GTQLIPQFXVKRKJ-HYRAKNMCSA-N
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire class:	Tropane alkaloids
ClassyFire subclass:	Phenyltropanes
SMILES:	COC(=O)[C@H]1[C@H](C[C@@H]2CC[C@H]1N2C/C=C/[123I])c1ccc(cc1)F
Studies:	-

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	71587637
Drugbank ID:	DB15144
CHEMBL ID:	CHEMBL4297407

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.