Molecule ID: 134692055

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-[(2S,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-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

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

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]2CO)[C@H](O)[C@@H](O)[C@@H]1O

SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch2][=C][=Branch2][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][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch2][S][O]

InChI: InChI=1S/C48H77N3O59S6/c52-1-6-14(56)25(7(2-53)94-6)98-46-22(64)20(62)29(35(106-46)39(69)70)102-42-12(50-112(78,79)80)16(58)27(9(4-55)96-42)100-47-33(109-115(87,88)89)24(66)31(37(107-47)41(73)74)104-44-13(51-113(81,82)83)17(59)28(10(97-44)5-93-114(84,85)86)101-48-34(110-116(90,91)92)23(65)30(36(108-48)40(71)72)103-43-11(49-111(75,76)77)15(57)26(8(3-54)95-43)99-45-21(63)18(60)19(61)32(105-45)38(67)68/h6-37,42-66H,1-5H2,(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)/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: 1030.0 Ų
- LogP: -18.8