Molecule ID: 126456453

IUPAC Name: (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-5-[(2R,3S,4R,5R,6R)-4-[(2S,3S,4S,5S,6S)-4-[(2S,3R,4S,5R,6S)-5-[[(2S,4aR,6R,7R,8R,8aR)-2-[(1R,2R,3R,4R)-1-acetamido-2,4,5-trihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-7-amino-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-carboxy-3-[(2R,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-6-[(1S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxyethyl]-3,5-dihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(1R)-2-[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-2-carboxy-2-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

Description: The molecule is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strains 2, 11, 17, 19 and 107 lipopolysaccharide (LPS) core region.

SMILES: CC(O)=N[C@@H]([C@H]1OC[C@H]2O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@H]4O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O[C@@H]4[C@H](O)[C@@H](O[C@@H]5[C@H](O)[C@@H](O[C@H]6[C@@H]([C@H](O)CO[C@H]7OC[C@H](N)[C@H](O)[C@H]7O)O[C@@](O)(C(=O)O)C[C@H]6O[C@]6(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O6)O[C@H]([C@@H](O)CO)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)O[C@H]([C@H](CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)OP(=O)(O)OCCN)[C@H]4O)O[C@@H]3C(=O)O)[C@H](N)[C@@H](O)[C@H]2O1)[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO

SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch3][Ring1][Ring1][Ring2][C@H1][O][C][C@H1][O][C@H1][Branch2][P][O][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][S][O][C@H1][O][C@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][N][O][C@H1][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][N][O][C@@H1][Branch2][=N][Ring2][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch2][=Branch2][#Branch1][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch2][=Branch1][O][O][C@H1][C@@H1][Branch2][Ring1][=Branch1][C@H1][Branch1][C][O][C][O][C@H1][O][C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][O][C@@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring2][Ring1][#Branch1][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring1][#C][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C@H1][Ring2][Branch1][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][O][C@H1][Branch2][Ring2][#Branch2][C@H1][Branch2][Ring1][#Branch2][C][O][C@H1][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][N][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][C@H1][Ring2][#Branch1][#C][O][O][C@@H1][Ring2][#Branch2][Ring1][C][=Branch1][C][=O][O][C@H1][Branch1][C][N][C@@H1][Branch1][C][O][C@H1][Ring2][#Branch2][#C][O][Ring2][O][Ring1][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][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][O]

InChI: InChI=1S/C90H153N4O76P/c1-18(103)94-34(40(117)58(21(105)6-95)153-80-51(128)41(118)37(114)29(12-101)149-80)77-146-16-31-65(157-77)39(116)33(93)76(151-31)161-69-55(132)72(164-85-71(48(125)47(124)61(155-85)24(108)9-98)163-82-53(130)44(121)46(123)60(154-82)23(107)8-97)86(166-74(69)75(135)136)160-68-54(131)66(32(170-171(142,143)148-3-2-91)17-147-79-50(127)43(120)45(122)59(152-79)22(106)7-96)158-83(56(68)133)162-70-57(134)84(156-63(26(110)11-100)73(70)165-81-52(129)42(119)38(115)30(13-102)150-81)159-67-28(167-90(88(139)140)4-20(104)36(113)62(169-90)25(109)10-99)5-89(141,87(137)138)168-64(67)27(111)15-145-78-49(126)35(112)19(92)14-144-78/h19-74,76-86,95-102,104-134,141H,2-17,91-93H2,1H3,(H,94,103)(H,135,136)(H,137,138)(H,139,140)(H,142,143)/t19-,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+,74-,76+,77-,78+,79-,80-,81-,82+,83+,84+,85+,86-,89+,90+/m0/s1

Molecular Properties:
- Polar Surface Area: 1310.0 Ų
- LogP: -37.2