Hem arginat

Hem arginat
Identifikacija
CAS registarski broj	100438-92-4^Y
PubChem[1][2]	3086464
Jmol-3D slike	Slika 1
SMILES [Fe+2].CC1=C(C=C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C=C)c5C)c(C)c4CCC(=O)O)c(CCC(=O)O)c3C.N[C@@H](CCCN=C(N)N)C(=O)O
InChI InChI=1S/C34H34N4O4.C6H14N4O2.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;7-4(5(11)12)2-1-3-10-6(8)9;/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);4H,1-3,7H2,(H,11,12)(H4,8,9,10);/q;;+2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;/t;4-;/m.0./s1^Y Kod: MGQITOFVXOEWNL-FCYLROMBSA-N^Y
Svojstva
Molekulska formula	C40H48FeN8O6
Molarna masa	792.7 g mol^−1
Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje (25 °C, 100 kPa) materijala
Infobox references

Hem arginat je organsko jedinjenje, koje sadrži 40 atoma ugljenika i ima molekulsku masu od 792,704 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	12
Broj donora vodonika	8
Broj rotacionih veza	13
Particioni koeficijent[3] (ALogP)	4,7
Rastvorljivost[4] (logS, log(mol/L))	-11,8
Polarna površina[5] (PSA, Å^2)	309,9

Reference

1. Li Q, Cheng T, Wang Y, Bryant SH (2010). „PubChem as a public resource for drug discovery.”. Drug Discov Today 15 (23-24): 1052-7. DOI:10.1016/j.drudis.2010.10.003. PMID 20970519.  edit
2. Evan E. Bolton, Yanli Wang, Paul A. Thiessen, Stephen H. Bryant (2008). „Chapter 12 PubChem: Integrated Platform of Small Molecules and Biological Activities”. Annual Reports in Computational Chemistry 4: 217-241. DOI:10.1016/S1574-1400(08)00012-1. 
3. Ghose, A.K., Viswanadhan V.N., and Wendoloski, J.J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods”. J. Phys. Chem. A 102: 3762-3772. DOI:10.1021/jp980230o. 
4. Tetko IV, Tanchuk VY, Kasheva TN, Villa AE. (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”. Chem Inf. Comput. Sci. 41: 1488-1493. DOI:10.1021/ci000392t. PMID 11749573. 
5. Ertl P., Rohde B., Selzer P. (2000). „Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties”. J. Med. Chem. 43: 3714-3717. DOI:10.1021/jm000942e. PMID 11020286. 

Literatura

• Clayden Jonathan, Nick Greeves, Stuart Warren, Peter Wothers (2001). Organic chemistry. Oxford, Oxfordshire: Oxford University Press. ISBN 0-19-850346-6. 
• Smith, Michael B.; March, Jerry (2007). Advanced Organic Chemistry: Reactions, Mechanisms, and Structure (6th izd.). New York: Wiley-Interscience. ISBN 0-471-72091-7. 
• Katritzky A.R., Pozharskii A.F. (2000). Handbook of Heterocyclic Chemistry. Academic Press. ISBN 0080429882. 

Vanjske veze

Hem arginat na Wikimedijinoj ostavi

• Heme arginate