Molecule ID: 134692047

IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(2R,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Description: The molecule is a heparan sulfate octasaccharide with sequence: GlcA-GlcNSO3(6-OSO3)-IdoA(2-OSO3)-GlcNSO3(6-OSO3)-IdoA(2-OSO3)-GlcNSO3-IdoA-aManR (aManR = 2,5-anhydro-D-mannitol). It is an amino octasaccharide, an oligosaccharide sulfate and a heparan sulfate octasaccharide.

SMILES: O=C(O)[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]3[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]4[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]5[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]6[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O[C@H]8[C@H](O)[C@@H](CO)O[C@@H]8CO)O[C@H]7C(=O)O)O[C@@H]6CO)O[C@H]5C(=O)O)O[C@@H]4COS(=O)(=O)O)O[C@H]3C(=O)O)O[C@@H]2COS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C48H77N3O62S7/c52-1-6-14(55)25(7(2-53)97-6)101-46-22(63)20(61)29(35(109-46)39(68)69)105-42-11(49-114(74,75)76)15(56)26(8(3-54)98-42)103-47-33(112-119(89,90)91)23(64)30(36(110-47)40(70)71)107-44-13(51-116(80,81)82)17(58)28(10(100-44)5-96-118(86,87)88)104-48-34(113-120(92,93)94)24(65)31(37(111-48)41(72)73)106-43-12(50-115(77,78)79)16(57)27(9(99-43)4-95-117(83,84)85)102-45-21(62)18(59)19(60)32(108-45)38(66)67/h6-37,42-65H,1-5H2,(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19+,20-,21-,22-,23+,24+,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37-,42-,43-,44-,45-,46-,47-,48-/m1/s1

Molecular Properties:
- Polar Surface Area: 1080.0 Ų
- LogP: -19.2