Maitotoksin

Identifikacija

CAS registarski broj

59392-53-9^Y

ChemSpider^[1]

25991548^Y

Jmol-3D slike

Slika 1

SMILES

[Na+].[Na+].C[C@H](C[C@@H](O)[C@H](O)[C@@H]1CC[C@]2(C)O[C@]3(C)C[C@]4(C)O[C@H]5\C=C/C[C@H]6O[C@H]7C[C@H]8O[C@H]9C[C@]%10(C)O[C@@](C)([C@H](O)C[C@@H]%10O[C@@]9(C)CC[C@@]8(C)O[C@@]7(C)C[C@@H]6O[C@@H]5C[C@@H]4O[C@@H]3C[C@@H]2O1)[C@@H]%11CC[C@H]%12O[C@]%13(C)C[C@H]%14O[C@]%15(C)C[C@H]%16O[C@]%17(C)C[C@@H](O)[C@@H](O[C@@H]%17[C@H](O)[C@@]%16(C)O[C@@H]%15CC[C@@]%14(C)O[C@@H]%13C[C@@H]%12O%11)[C@@H]%18O[C@@H]%19[C@H](C[C@H]%18O)O[C@@H](C[C@H](O)C[C@@H](O)[C@@H]%20O[C@@H]%21[C@H](C[C@H]%20O)O[C@H]([C@H](O)[C@H]%21O)[C@@H]%22O[C@@H]%23[C@H](O)[C@H]%24O[C@H]%25C[C@H]%26O[C@@H](C[C@H](O)[C@@H](O)[C@H]%27O[C@@H]%28[C@@H](C[C@H]%27O)O[C@]%29(C)C[C@H]%30O[C@]%31(C)C[C@@H](O)[C@H]%32O[C@@H]([C@H](C)[C@H](O)[C@H](C)CC[C@H](OS(=O)(=O)[O-])[C@H](O)[C@H](C)C[C@@H](O)C(=C)\C(=C\CO)\C)[C@H](O)[C@H](O)[C@@H]%32O[C@@H]%31C[C@@H]%30O[C@@H]%29[C@H]%28O)[C@H](OS(=O)(=O)[O-])[C@H](O)[C@@H]%26O[C@@H]%25C[C@@H]%24O[C@H]%23[C@H](O)[C@H]%22O)[C@H](O)[C@H]%19O)[C@@H](C)CC=C

InChI

InChI=1S/C164H258O68S2.2Na/c1-24-26-65(2)68(5)41-74(168)117(179)85-33-36-152(11)106(203-85)55-109-162(21,231-152)64-161(20)105(210-109)51-89-83(220-161)28-25-27-82-99(199-89)59-157(16)108(202-82)56-107-153(12,230-157)39-38-151(10)112(211-107)61-158(17)111(224-151)54-101(176)163(22,232-158)103-32-31-84-90(204-103)53-110-156(15,219-84)62-113-150(9,223-110)37-34-102-155(14,225-113)63-114-164(23,227-102)147(192)149-159(18,226-114)58-81(175)134(218-149)133-79(173)47-93-136(216-133)120(182)119(181)92(200-93)44-72(166)43-76(170)131-77(171)46-94-137(214-131)122(184)124(186)143(207-94)145-126(188)125(187)144-146(217-145)128(190)139-97(208-144)50-88-87(206-139)49-96-138(205-88)127(189)141(229-234(196,197)198)95(201-96)45-75(169)118(180)132-78(172)48-98-140(215-132)129(191)148-160(19,221-98)60-100-91(209-148)52-104-154(13,222-100)57-80(174)135-142(212-104)123(185)121(183)130(213-135)71(8)115(177)67(4)29-30-86(228-233(193,194)195)116(178)69(6)42-73(167)70(7)66(3)35-40-165;;/h24-25,28,35,65,67-69,71-149,165-192H,1,7,26-27,29-34,36-64H2,2-6,8-23H3,(H,193,194,195)(H,196,197,198);;/q;2*+1/p-2/b28-25-,66-35+;;/t65-,67+,68+,69+,71+,72+,73+,74+,75-,76+,77+,78+,79+,80+,81+,82+,83-,84+,85-,86-,87-,88+,89+,90-,91-,92-,93-,94-,95-,96+,97-,98+,99-,100+,101+,102+,103-,104+,105-,106-,107+,108-,109+,110+,111-,112-,113+,114+,115+,116+,117-,118+,119-,120+,121+,122+,123-,124+,125+,126+,127+,128+,129-,130-,131-,132-,133+,134+,135+,136+,137+,138+,139-,140+,141-,142-,143+,144-,145+,146+,147-,148+,149+,150+,151-,152-,153+,154+,155+,156+,157-,158-,159+,160+,161-,162+,163-,164-;;/m0../s1^Y
Kod: NWQUHAJRFNRIIU-XBCBEERSSA-L^Y

InChI=1/C164H258O68S2.2Na/c1-24-26-65(2)68(5)41-74(168)117(179)85-33-36-152(11)106(203-85)55-109-162(21,231-152)64-161(20)105(210-109)51-89-83(220-161)28-25-27-82-99(199-89)59-157(16)108(202-82)56-107-153(12,230-157)39-38-151(10)112(211-107)61-158(17)111(224-151)54-101(176)163(22,232-158)103-32-31-84-90(204-103)53-110-156(15,219-84)62-113-150(9,223-110)37-34-102-155(14,225-113)63-114-164(23,227-102)147(192)149-159(18,226-114)58-81(175)134(218-149)133-79(173)47-93-136(216-133)120(182)119(181)92(200-93)44-72(166)43-76(170)131-77(171)46-94-137(214-131)122(184)124(186)143(207-94)145-126(188)125(187)144-146(217-145)128(190)139-97(208-144)50-88-87(206-139)49-96-138(205-88)127(189)141(229-234(196,197)198)95(201-96)45-75(169)118(180)132-78(172)48-98-140(215-132)129(191)148-160(19,221-98)60-100-91(209-148)52-104-154(13,222-100)57-80(174)135-142(212-104)123(185)121(183)130(213-135)71(8)115(177)67(4)29-30-86(228-233(193,194)195)116(178)69(6)42-73(167)70(7)66(3)35-40-165;;/h24-25,28,35,65,67-69,71-149,165-192H,1,7,26-27,29-34,36-64H2,2-6,8-23H3,(H,193,194,195)(H,196,197,198);;/q;2*+1/p-2/b28-25-,66-35+;;/t65-,67+,68+,69+,71+,72+,73+,74+,75-,76+,77+,78+,79+,80+,81+,82+,83-,84+,85-,86-,87-,88+,89+,90-,91-,92-,93-,94-,95-,96+,97-,98+,99-,100+,101+,102+,103-,104+,105-,106-,107+,108-,109+,110+,111-,112-,113+,114+,115+,116+,117-,118+,119-,120+,121+,122+,123-,124+,125+,126+,127+,128+,129-,130-,131-,132-,133+,134+,135+,136+,137+,138+,139-,140+,141-,142-,143+,144-,145+,146+,147-,148+,149+,150-,151+,152+,153-,154-,155-,156-,157+,158+,159-,160-,161+,162-,163+,164+;;/m0../s1

Svojstva

Molekulska formula

C₁₆₄H₂₅₆Na₂O₆₈S₂

Molarna masa

3425.86 g mol⁻¹

Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje (25 °C, 100 kPa) materijala

Infobox references

Maitotoksin je organsko jedinjenje, koje sadrži 164 atoma ugljenika i ima molekulsku masu od 3425,856 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	68
Broj donora vodonika	28
Broj rotacionih veza	36
Particioni koeficijent^[2] (ALogP)	-13,3
Rastvorljivost^[3] (logS, log(mol/L))	-14,0
Polarna površina^[4] (PSA, Å²)	1140,9

Reference

↑ 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

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.