Molecule ID: 91857824

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-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-amino-4-hydroxy-6-(hydroxymethyl)oxan-2-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)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-2-[(2R,3R,4R,5R,6S)-3-amino-6-carboxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-[2-aminoethoxy(hydroxy)phosphoryl]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 strain 12 lipopolysaccharide (LPS) core region. The 2-amino-2-deoxy-beta-D-galacturonic acid (beta-D-GalAN) residue may or may not be present.

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

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

InChI: InChI=1S/C90H152N5O76P/c1-17(103)95-33-40(117)36(113)27(10-100)150-78(33)157-63-29(12-102)152-77(32(94)39(63)116)161-67-54(131)71(165-85-70(48(125)47(124)58(155-85)21(106)7-97)164-82-52(129)43(120)45(122)57(154-82)20(105)6-96)86(167-73(67)75(136)137)160-66-53(130)64(30(171-172(143,144)149-3-2-91)16-148-80-50(127)42(119)46(123)59(153-80)24(109)14-146-76-31(93)38(115)44(121)69(163-76)74(134)135)158-83(55(66)132)162-68-56(133)84(156-61(23(108)9-99)72(68)166-81-51(128)41(118)37(114)28(11-101)151-81)159-65-26(168-90(88(140)141)4-19(104)35(112)60(170-90)22(107)8-98)5-89(142,87(138)139)169-62(65)25(110)15-147-79-49(126)34(111)18(92)13-145-79/h18-73,76-86,96-102,104-133,142H,2-16,91-94H2,1H3,(H,95,103)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,143,144)/t18-,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-,76+,77+,78-,79+,80-,81-,82+,83+,84+,85+,86-,89+,90+/m0/s1

Molecular Properties:
- Polar Surface Area: 1340.0 Ų
- LogP: -38.9