Molecule ID: 54748216

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-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(sulfooxymethyl)oxan-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-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid

Description: The molecule is an oligosaccharide derivative that is a derivative of an octasaccharide consisting of GlcUAbeta1-3GalNAc(6-O-sulfate) disaccharide units with a Delta(4,5)HexUA(2-O-sulfate)alpha1-3GalNAc(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](COS(=O)(=O)O)[C@H](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)C8OS(=O)(=O)O)[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]3N=C(C)O)[C@H](O)[C@H]2O)[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][=C][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch2][=N][=Branch1][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][O][Ring2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch2][=Branch2][N][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][#Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch2][=Branch1][C][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][S][O][C@H1][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][O][C][Branch1][C][O][C][Ring1][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring2][Ring1][=C][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=N][O][C@H1][Ring2][Branch1][N][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][O][O][C@H1][Ring2][#Branch1][#Branch2][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch2][=Branch2][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][Branch2][O]

InChI: InChI=1S/C56H84N4O60S5/c1-9(61)57-17-33(21(65)13(105-49(17)85)5-101-121(86,87)88)109-53-30(74)27(71)37(42(117-53)46(79)80)113-50-18(58-10(2)62)34(22(66)14(106-50)6-102-122(89,90)91)110-54-31(75)28(72)38(43(118-54)47(81)82)114-51-19(59-11(3)63)35(23(67)15(107-51)7-103-123(92,93)94)111-55-32(76)29(73)39(44(119-55)48(83)84)115-52-20(60-12(4)64)36(24(68)16(108-52)8-104-124(95,96)97)112-56-41(120-125(98,99)100)26(70)25(69)40(116-56)45(77)78/h13-24,26-39,41-44,49-56,65-76,85H,5-8H2,1-4H3,(H,57,61)(H,58,62)(H,59,63)(H,60,64)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)/t13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23+,24+,26?,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,41?,42+,43+,44+,49-,50+,51+,52+,53-,54-,55-,56+/m1/s1

Molecular Properties:
- Polar Surface Area: 1030.0 Ų
- LogP: -18.0