Molecule ID: 126456450

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,5R,6R)-3-amino-6-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-4-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5R,6R)-5-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-4-[[(3R)-3-hydroxybutanoyl]amino]-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyoxan-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)-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 decasaccharide derivative, the oligosaccharide portion of the Proteus penneri strains 16 and 18 lipopolysaccharide (LPS) core region.

SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3O[C@@H](O[C@@H]4[C@@H](N)[C@@H](O[C@@H]5[C@H](O)[C@@H](O[C@H]6O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H](O[C@@H]6[C@H](O)[C@@H](O[C@@H]7[C@H](O)[C@@H](O[C@H]8[C@@H]([C@H](O)CO[C@H]9OC[C@H](N)[C@H](O)[C@H]9O)O[C@@](O)(C(=O)O)C[C@H]8O[C@]8(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O8)O[C@H]([C@@H](O)CO)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H]([C@H](CO[C@H]7O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]7O)OP(=O)(O)OCCN)[C@H]6O)O[C@@H]5C(=O)O)O[C@H](COP(=O)(O)OCCN)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@@H](O)[C@H](N=C(O)C[C@@H](C)O)[C@@H]1O

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

InChI: InChI=1S/C100H173N5O84P2/c1-22(113)7-38(121)105-40-41(122)23(2)166-89(47(40)128)175-73-34(16-112)168-87(62(143)56(73)137)161-19-35-45(126)49(130)60(141)91(170-35)178-76-39(104)85(169-36(46(76)127)21-165-190(155,156)163-5-3-101)180-78-64(145)81(183-95-80(55(136)54(135)69(173-95)28(117)12-108)182-92-61(142)51(132)53(134)68(172-92)27(116)11-107)96(185-83(78)84(148)149)179-77-63(144)74(37(189-191(157,158)164-6-4-102)20-162-88-58(139)50(131)52(133)67(171-88)26(115)10-106)176-93(65(77)146)181-79-66(147)94(174-71(30(119)14-110)82(79)184-90-59(140)48(129)44(125)33(15-111)167-90)177-75-32(186-100(98(152)153)8-25(114)43(124)70(188-100)29(118)13-109)9-99(154,97(150)151)187-72(75)31(120)18-160-86-57(138)42(123)24(103)17-159-86/h22-37,39-83,85-96,106-120,122-147,154H,3-21,101-104H2,1-2H3,(H,105,121)(H,148,149)(H,150,151)(H,152,153)(H,155,156)(H,157,158)/t22-,23+,24+,25-,26+,27+,28-,29-,30+,31-,32-,33-,34-,35-,36-,37+,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-,75-,76-,77+,78-,79-,80+,81-,82-,83+,85-,86-,87+,88+,89+,90+,91+,92-,93-,94-,95-,96+,99-,100-/m1/s1

Molecular Properties:
- Polar Surface Area: 1460.0 Ų
- LogP: -42.4