Molecule ID: 46224586

IUPAC Name: (2R,3R,4S,5R,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methyloxane-2,3,4-triol

Description: The molecule is a polysaccharide that is a branched dodecasaccharide consisting of three repeating tetrasaccharide units; reported to be a possible epitope of the O-antigen polysaccharide in Salmonella.

SMILES: C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](C)[C@H](O)C[C@H]2O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@H](O)C[C@H]4O)[C@@H]3O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@@H](C)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](C)[C@H](O)C[C@H]6O)[C@@H]5O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H]1O

SELFIES: [C][C@@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][P][O][C@H1][O][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O][C@@H1][Ring2][Ring1][Ring1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][O][Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch2][#Branch2][Ring2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][P][O][C@H1][O][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O][C@@H1][Ring2][Ring1][Ring1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][=Branch1][N][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch2][Branch1][Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][P][O][C@H1][O][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O][C@@H1][Ring2][Ring1][Ring1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch2][O][C@H1][Ring2][Branch1][Ring1][O][C@@H1][Branch1][C][O][C@H1][Ring2][=Branch1][P][O][C@H1][Ring2][#Branch1][N][O]

InChI: InChI=1S/C72H122O52/c1-16-22(79)7-25(82)62(103-16)119-55-37(88)31(13-76)111-70(58(55)122-67-45(96)40(91)34(85)28(10-73)108-67)115-51-20(5)106-65(46(97)42(51)93)118-54-36(87)30(12-75)110-69(49(54)100)124-60-57(121-64-27(84)9-24(81)18(3)105-64)39(90)33(15-78)113-72(60)116-52-21(6)107-66(47(98)43(52)94)117-53-35(86)29(11-74)109-68(48(53)99)123-59-56(120-63-26(83)8-23(80)17(2)104-63)38(89)32(14-77)112-71(59)114-50-19(4)102-61(101)44(95)41(50)92/h16-101H,7-15H2,1-6H3/t16-,17-,18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,48-,49-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65+,66+,67-,68-,69-,70-,71-,72-/m1/s1

Molecular Properties:
- Polar Surface Area: 799.0 Ų
- LogP: -14.2