Molecule ID: 126843461

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

Description: The molecule is a methyl glycoside in which the glycosyl moiety consists of three alpha-D-galactosyl-(1->2)-[alpha-abequosyl-(1->3)]-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl tetrasaccharide units all linked sequentially (1->4). Corresponds to the O polysaccharide of Salmonella Typhimurium, a serogroup B nontyphoidal Salmonella serovar. It is a methyl glycoside and an oligosaccharide derivative.

SMILES: CO[C@@H]1O[C@@H](C)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](C)[C@H](O)C[C@H]3O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](C)[C@H](O)C[C@H]5O)[C@@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@H]7O[C@H](C)[C@H](O)C[C@H]7O)[C@@H]6O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H]5O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H]2O)[C@@H](O)[C@H]1O

SELFIES: [C][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch2][=C][S][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][C@@H1][Branch1][C][O][C@H1][Ring2][=Branch2][#Branch2][O]

InChI: InChI=1S/C73H124O52/c1-17-23(80)8-26(83)62(103-17)120-56-38(89)32(14-77)112-71(59(56)123-68-45(96)41(92)35(86)29(11-74)109-68)116-52-21(5)107-66(47(98)43(52)94)118-55-37(88)31(13-76)111-70(50(55)101)125-61-58(122-64-28(85)10-25(82)19(3)105-64)40(91)34(16-79)114-73(61)117-53-22(6)108-67(48(99)44(53)95)119-54-36(87)30(12-75)110-69(49(54)100)124-60-57(121-63-27(84)9-24(81)18(2)104-63)39(90)33(15-78)113-72(60)115-51-20(4)106-65(102-7)46(97)42(51)93/h17-101H,8-16H2,1-7H3/t17-,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-,73-/m1/s1

Molecular Properties:
- Polar Surface Area: 788.0 Ų
- LogP: -13.7