Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69972
Common Name:	IACI
Systematic Name:	4-azido-N-[4-[(R)-[(2S,5R)-5-ethylquinuclidin-2-yl]-hydroxy-methyl]-8-quinolyl]-2-hydroxy-5-iodanyl-benzamide
RefMet Name:	IACI
Synonyms:	AC1LCV8D; C11600; N-(Hydrocinchonidin-8'-yl)-4-azido-2-hydroxybenzamide [PubChem Synonyms]
Exact Mass:	596.1191 (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:	C26H27IN6O3
InChIKey:	VWFWJPJMAFRNET-MQWMPURMSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Cinchona alkaloids [C0002246]
ClassyFire subclass:	Cinchona alkaloids [C0002246]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CC[C@H]1CN2CCC1C[C@H]2[C@@H](c1ccnc2c1cccc2NC(=O)c1cc(c(cc1O)N=[N+]=[N-])[125I])O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	656579
KEGG ID:	C11600
Plant Metabolite Hub(Pmhub):	MS000022434

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