Molecule ID: 54748217

IUPAC Name: (2S)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5S,6R)-2-[(2S,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

Description: The molecule is an oligosaccharide derivative that is an octasaccharide derivative consisting of an irregular string of NHAcetyl-substituted and O-sulfated monosaccharide residues with a Delta(4,5)HexUAalpha1-3GalNAc(6-O-sulfate) disaccharide unit at the non-reducing end. It has been isolated from a partial chondroitinase ABC digest of a commercial shark cartilage chondroitin sulfate (CS-C) preparation. It has a role as a mimotope.

SMILES: CC(O)=N[C@@H]1[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O[C@H]3O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[C@@H]5O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O[C@H]8OC(C(=O)O)=C(O)C(O)C8O)[C@H]7N=C(C)O)[C@H](O)[C@H]6O)[C@H]5N=C(C)O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H](O)[C@@H](COS(=O)(=O)O)O[C@@H]1O

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

InChI: InChI=1S/C54H81N3O60S5/c1-8(59)55-15-31(18(62)12(101-47(15)82)5-98-118(83,84)85)107-54-39(117-122(95,96)97)28(72)36(42(115-54)46(80)81)110-53-29(73)37(30(11(4-58)102-53)116-121(92,93)94)111-52-27(71)24(68)35(41(114-52)45(78)79)109-49-17(57-10(3)61)33(20(64)14(104-49)7-100-120(89,90)91)106-51-26(70)23(67)34(40(113-51)44(76)77)108-48-16(56-9(2)60)32(19(63)13(103-48)6-99-119(86,87)88)105-50-25(69)21(65)22(66)38(112-50)43(74)75/h11-21,23-37,39-42,47-54,58,62-73,82H,4-7H2,1-3H3,(H,55,59)(H,56,60)(H,57,61)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)/t11-,12-,13-,14-,15-,16-,17-,18+,19+,20+,21?,23-,24-,25?,26-,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37-,39-,40+,41+,42+,47+,48+,49+,50+,51-,52-,53-,54+/m1/s1

Molecular Properties:
- Polar Surface Area: 1020.0 Ų
- LogP: -18.0