Iota-neocarrahexaose sulfate

Structural Information

Molecular Formula

C₃₆H₅₆O₄₆S₆

SMILES

C1[C@@H]2[C@@H]([C@H](O1)[C@H]([C@H](O2)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3OS(=O)(=O)O)CO)O[C@H]4[C@H]5CO[C@@H]4[C@H]([C@H](O5)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@@H]6OS(=O)(=O)O)CO)O[C@H]7[C@H]8CO[C@@H]7[C@H]([C@H](O8)O[C@@H]9[C@H]([C@@H](O[C@@H]([C@@H]9OS(=O)(=O)O)CO)O)O)OS(=O)(=O)O)O)OS(=O)(=O)O)O)OS(=O)(=O)O)O

InChI

InChI=1S/C36H56O46S6/c37-1-7-19(77-83(45,46)47)23(14(41)31(44)66-7)74-35-29(81-87(57,58)59)26-17(11(70-35)5-64-26)72-33-16(43)25(21(9(3-39)68-33)79-85(51,52)53)76-36-30(82-88(60,61)62)27-18(12(71-36)6-65-27)73-32-15(42)24(20(8(2-38)67-32)78-84(48,49)50)75-34-28(80-86(54,55)56)22-13(40)10(69-34)4-63-22/h7-44H,1-6H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)/t7-,8-,9-,10-,11-,12-,13+,14-,15-,16-,17+,18+,19+,20+,21+,22+,23-,24-,25-,26+,27+,28-,29-,30-,31-,32+,33+,34-,35-,36-/m1/s1

InChIKey

JKZMNXQJLUUIRT-YTZOPKLZSA-N

Compound name

[(2R,3S,4R,5R,6R)-5,6-dihydroxy-4-[[(1R,3R,4R,5S,8S)-8-[(2S,3R,4R,5S,6R)-3-hydroxy-4-[[(1R,3R,4R,5S,8S)-8-[(2S,3R,4R,5S,6R)-3-hydroxy-6-(hydroxymethyl)-4-[[(1R,3R,4R,5S,8S)-8-hydroxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-5-sulfooxyoxan-2-yl]oxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate

Related CIDs

• CID 54758631