Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	66067
Common Name:	Pomalidomide
Systematic Name:	4-amino-2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione
Synonyms:	3-Amino-N-(2,6-dioxo-3-piperidyl)phthalimide; 4-Amino-2-(2,6-dioxo-3-piperidyl)isoindoline-1,3-dione; 4-Aminothalidomide; CC 4047; CC-4047 [PubChem Synonyms]
Exact Mass:	273.0750 (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:	C13H11N3O4
InChIKey:	UVSMNLNDYGZFPF-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Isoindoles and derivatives
ClassyFire subclass:	Isoindolines
ClassyFire direct parent:	Phthalimides
SMILES:	c1cc2c(c(c1)N)C(=O)N(C1CCC(=O)NC1=O)C2=O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	134780
CHEBI ID:	72690
HMDB ID:	HMDB0256694
EPA CompTox DB:	DTXCID801323473

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	3
Aromatic Rings:	1
Rotatable Bonds:	1
van der Waals Molecular volume:	235.16 Å3 molecule-1
Toplogical Polar Sufrace Area:	109.57 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	5
logP:	-0.04
Molar Refractivity:	68.04
Fraction sp3 Carbons:	0.23
sp3 Carbons:	3

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.