Molecule ID: 71581003

IUPAC Name: [(2R,3R,4R,5S,6R)-3-acetamido-4-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-3-[hydroxy(methoxy)phosphoryl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] hydrogen phosphate

Description: The molecule is a polyprenyl phospho polysaccharide that consists of the polysaccharide 3-O-methylphospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of a 3-O-methylphospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol(3-).

SMILES: COP(=O)(O)O[C@@H]1[C@@H](O[C@@H]2[C@@H](O[C@@H]3[C@@H](O[C@@H]4[C@H](O)[C@@H](O[C@@H]5[C@@H](O[C@@H]6[C@@H](O[C@@H]7[C@@H](O[C@@H]8[C@H](O)[C@@H](O[C@@H]9[C@H](O)[C@@H](O[C@@H]%10[C@H](O)[C@@H](O[C@H]%11[C@H](O)[C@@H](CO)O[C@H](OP(=O)(O)OP(=O)(O)OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]%11N=C(C)O)O[C@H](CO)[C@H]%10O)O[C@H](CO)[C@H]9O)O[C@H](CO)[C@H]8O)O[C@H](CO)[C@@H](O)[C@@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C124H208NO65P3/c1-58(2)25-15-26-59(3)27-16-28-60(4)29-17-30-61(5)31-18-32-62(6)33-19-34-63(7)35-20-36-64(8)37-21-38-65(9)39-22-40-66(10)41-23-42-67(11)43-24-44-68(12)45-46-166-192(161,162)190-193(163,164)189-114-81(125-69(13)137)103(88(144)76(53-132)167-114)178-115-99(155)104(89(145)77(54-133)168-115)179-116-100(156)105(90(146)78(55-134)169-116)180-117-101(157)106(91(147)79(56-135)170-117)181-119-109(94(150)83(139)70(47-126)172-119)184-122-111(96(152)85(141)73(50-129)175-122)186-121-108(93(149)82(138)72(49-128)174-121)183-118-102(158)107(92(148)80(57-136)171-118)182-120-110(95(151)84(140)71(48-127)173-120)185-123-112(97(153)86(142)74(51-130)176-123)187-124-113(188-191(159,160)165-14)98(154)87(143)75(52-131)177-124/h25,27,29,31,33,35,37,39,41,43,45,70-124,126-136,138-158H,15-24,26,28,30,32,34,36,38,40,42,44,46-57H2,1-14H3,(H,125,137)(H,159,160)(H,161,162)(H,163,164)/b59-27+,60-29+,61-31-,62-33-,63-35-,64-37-,65-39-,66-41-,67-43-,68-45-/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103-,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-/m1/s1

Molecular Properties:
- Polar Surface Area: 1030.0 Ų
- LogP: -0.7