Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67461
Common Name:	IOPANOIC ACID
Systematic Name:	2-[(3-amino-2,4,6-triiodo-phenyl)methyl]butanoic acid
RefMet Name:	Iopanoic acid
Synonyms:	Iodopanoic acid; Telepaque; Cholevid; Iopagnost; Polognost [PubChem Synonyms]
Exact Mass:	570.8002 (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:	C11H12I3NO2
InChIKey:	OIRFJRBSRORBCM-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Phenylpropanoic acids
ClassyFire subclass:	Phenylpropanoic acids
ClassyFire direct parent:	Aromatic homomonocyclic compounds
SMILES:	CCC(Cc1c(cc(c(c1I)N)I)I)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3735
CHEBI ID:	5951
HMDB ID:	HMDB0253545
KEGG ID:	C08217
EPA CompTox DB:	DTXCID603159
Plant Metabolite Hub(Pmhub):	MS000019764

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.