Elagitanin maline

Elagitanin maline
Identifikacija
ChemSpider	28190825
Jmol-3D slike	Slika 1
SMILES
	Oc1cc(cc(O)c1O)C(=O)O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4c5c(O)c(O)c(O)c(Oc6cc(cc(O)c6O)C(=O)O[C@@H]7O[C@@H]8COC(=O)c9cc(O)c(O)c(O)c9c%10c(O)c(O)c(O)c(O[C@@H]%11O[C@@H]%12COC(=O)c%13cc(O)c(O)c(O)c%13c%14c(O)c(O)c(O)cc%14C(=O)O[C@H]%12[C@@H]%15OC(=O)c%16cc(O)c(O)c(O)c%16c%17c(O)c(O)c(O)cc%17C(=O)O[C@@H]%11%15)c%10C(=O)O[C@H]8[C@@H]%18OC(=O)c%19cc(O)c(O)c(O)c%19c%20c(O)c(O)c(O)cc%20C(=O)O[C@@H]7%18)c5C(=O)O[C@H]3[C@@H]%21OC(=O)c%22cc(O)c(O)c(O)c%22c%23c(O)c(O)c(O)cc%23C(=O)O[C@@H]2%21
InChI
	InChI=1S/C116H76O74/c117-30-1-18(2-31(118)61(30)130)100(158)189-115-98-95(183-107(165)25-10-38(125)66(135)76(145)50(25)53-28(110(168)186-98)13-41(128)69(138)79(53)148)90-45(177-115)16-173-103(161)21-6-34(121)71(140)81(150)55(21)57-59(112(170)180-90)92(87(156)85(154)83(57)152)175-43-4-19(3-32(119)62(43)131)101(159)190-116-99-96(184-108(166)26-11-39(126)67(136)77(146)51(26)54-29(111(169)187-99)14-42(129)70(139)80(54)149)91-46(178-116)17-174-104(162)22-7-35(122)72(141)82(151)56(22)58-60(113(171)181-91)93(88(157)86(155)84(58)153)188-114-97-94(182-106(164)24-9-37(124)65(134)75(144)49(24)52-27(109(167)185-97)12-40(127)68(137)78(52)147)89-44(176-114)15-172-102(160)20-5-33(120)63(132)73(142)47(20)48-23(105(163)179-89)8-36(123)64(133)74(48)143/h1-14,44-46,89-91,94-99,114-157H,15-17H2/t44-,45-,46-,89-,90-,91-,94+,95+,96+,97-,98-,99-,114+,115+,116+/m1/s1 ; Kod: SCUOTXCAXJHPJQ-DFBBAVCWSA-N InChI=1/C116H76O74/c117-30-1-18(2-31(118)61(30)130)100(158)189-115-98-95(183-107(165)25-10-38(125)66(135)76(145)50(25)53-28(110(168)186-98)13-41(128)69(138)79(53)148)90-45(177-115)16-173-103(161)21-6-34(121)71(140)81(150)55(21)57-59(112(170)180-90)92(87(156)85(154)83(57)152)175-43-4-19(3-32(119)62(43)131)101(159)190-116-99-96(184-108(166)26-11-39(126)67(136)77(146)51(26)54-29(111(169)187-99)14-42(129)70(139)80(54)149)91-46(178-116)17-174-104(162)22-7-35(122)72(141)82(151)56(22)58-60(113(171)181-91)93(88(157)86(155)84(58)153)188-114-97-94(182-106(164)24-9-37(124)65(134)75(144)49(24)52-27(109(167)185-97)12-40(127)68(137)78(52)147)89-44(176-114)15-172-102(160)20-5-33(120)63(132)73(142)47(20)48-23(105(163)179-89)8-36(123)64(133)74(48)143/h1-14,44-46,89-91,94-99,114-157H,15-17H2/t44-,45-,46-,89-,90-,91-,94+,95+,96+,97-,98-,99-,114+,115+,116+/m1/s1
Svojstva
Molekulska formula	C116H76O74
Molarna masa	2653.8 g mol−1
	; ; Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje (25 °C, 100 kPa) materijala
	Infobox references

Elagitanin maline je organsko jedinjenje, koje sadrži 116 atoma ugljenika i ima molekulsku masu od 2653,800 Da.

Osobine[uredi | uredi kod]

Osobina	Vrednost
Broj akceptora vodonika	74
Broj donora vodonika	41
Broj rotacionih veza	10
Particioni koeficijent^[2] (ALogP)	9,3
Rastvorljivost^[3] (logS, log(mol/L))	10,2
Polarna površina^[4] (PSA, Å²)	1243,8

Reference[uredi | uredi kod]

↑ Hettne KM, Williams AJ, van Mulligen EM, Kleinjans J, Tkachenko V, Kors JA. (2010). „Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining”. J Cheminform 2 (1): 3. DOI:10.1186/1758-2946-2-3. PMID 20331846. edit
↑ 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.
↑ 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.
↑ 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[uredi | uredi kod]

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.

Spoljašnje veze[uredi | uredi kod]

Portal Hemija

Raspberry ellagitannin

[1] Hettne KM, Williams AJ, van Mulligen EM, Kleinjans J, Tkachenko V, Kors JA. (2010). „Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining”. J Cheminform 2 (1): 3. DOI:10.1186/1758-2946-2-3. PMID 20331846. edit

[2] 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.

[3] 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.

[4] 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.

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Elagitanin maline

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Elagitanin maline

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