Showing NP-Card for Chitosan (NP0000861)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2006-08-12 20:14:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-17 15:43:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0000861 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Chitosan | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Chitosan is a linear polysaccharide composed of randomly distributed beta(1->4)-linked D-glucosamine (deacetylated unit) and N-acetyl-D-glucosamine (acetylated unit). Chitosan has a number of commercial and possible biomedical uses. It can be used in agriculture as a seed treatment and biopesticide, helping plants to fight off fungal infections. In winemaking, it can be used as a fining agent, also helping to prevent spoilage. In industry, it can be used in a self-healing polyurethane paint coating. In medicine, it is useful in bandages to reduce bleeding and as an antibacterial agent; it can also be used to help deliver drugs through the skin. Chitosan is produced commercially by deacetylation of chitin, which is the structural element in the exoskeleton of crustaceans (such as crabs and shrimp) and cell walls of fungi. It is used in hydrogel and to treat wounds. Chitosan can also be used in water processing engineering as a part of a filtration process. Chitosan causes the fine sediment particles to bind together and is subsequently removed with the sediment during sand filtration. Chitosan also removes phosphorous, heavy minerals, and oils from the water. Chitosan is an important additive in the filtration process. Sand filtration apparently can remove up to 50% of the turbidity alone while the Chitosan with sand filtration removes up to 99% turbidity. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0000861 (Chitosan)Mrv1652305271900052D 104112 0 0 1 0 999 V2000 32.7472 -11.0953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8892 -12.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5892 -12.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9391 -9.8873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6391 -9.8873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9890 -12.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6889 -12.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.6051 -12.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6037 -9.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0327 -13.9828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8907 -9.8578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8267 -10.6018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1767 -9.1728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8766 -12.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2265 -13.4598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9265 -10.6018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.6051 -10.2703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2764 -9.1728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.4631 -11.0953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0389 -9.8873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8892 -11.0953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7472 -12.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4141 -14.1742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1141 -11.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4641 -8.4584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1640 -11.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5140 -14.1742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2139 -11.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.0341 -13.5703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0327 -12.3328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8907 -11.5078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6517 -12.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5892 -11.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7016 -10.6018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6391 -11.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7515 -12.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.0341 -11.0953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6889 -11.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8892 -10.2703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3183 -10.2703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.1762 -13.5703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0642 -14.1742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9391 -12.7453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1141 -8.4584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9890 -9.8873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1640 -14.1742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0389 -12.7453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.4631 -12.7453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3183 -13.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1762 -10.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4142 -11.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5892 -9.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4641 -11.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6391 -12.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5140 -11.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6051 -11.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6889 -9.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8892 -8.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0327 -11.5078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 34.8907 -12.3328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.0642 -12.7453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.1767 -12.0308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.1141 -9.8873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.2265 -10.6018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.1640 -12.7453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.2764 -12.0308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 37.7486 -11.5078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3183 -12.7453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 34.1762 -11.0953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.8267 -12.0308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.1767 -10.6018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.8766 -10.6018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.2265 -12.0308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.9265 -12.0308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 36.3196 -11.5078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.2764 -10.6018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6037 -12.3328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 33.4616 -11.5078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.4142 -12.7453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.3516 -10.6018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.4641 -9.8873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.4015 -12.0308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.5140 -12.7453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 36.3196 -12.3328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.4514 -10.6018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6037 -11.5078 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 33.4616 -12.3328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.8267 -13.4598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.9391 -11.3163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.8766 -9.1728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.9890 -11.3163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.9265 -13.4598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0389 -11.3163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 37.0341 -12.7453 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3183 -11.0953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 34.1762 -12.7453 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.6516 -13.4597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.3516 -12.0308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.7016 -9.1728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4015 -10.6018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.7515 -13.4598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4514 -12.0308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 37.7486 -12.3328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 30.6037 -9.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59 1 1 6 0 0 0 78 1 1 6 0 0 0 61 2 1 1 0 0 0 77 2 1 1 0 0 0 62 3 1 1 0 0 0 79 3 1 6 0 0 0 63 4 1 6 0 0 0 80 4 1 6 0 0 0 64 5 1 6 0 0 0 81 5 1 1 0 0 0 65 6 1 1 0 0 0 82 6 1 1 0 0 0 66 7 1 1 0 0 0 83 7 1 6 0 0 0 60 8 1 1 0 0 0 84 8 1 6 0 0 0 9 58 1 0 0 0 0 9104 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 67 19 1 1 0 0 0 85 20 1 6 0 0 0 86 21 1 6 0 0 0 87 22 1 1 0 0 0 88 23 1 1 0 0 0 89 24 1 1 0 0 0 90 25 1 6 0 0 0 91 26 1 6 0 0 0 92 27 1 1 0 0 0 93 28 1 1 0 0 0 94 29 1 1 0 0 0 30 59 1 0 0 0 0 30 68 1 0 0 0 0 31 60 1 0 0 0 0 31 69 1 0 0 0 0 32 61 1 0 0 0 0 32 70 1 0 0 0 0 33 62 1 0 0 0 0 33 71 1 0 0 0 0 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91100 1 0 0 0 0 92101 1 0 0 0 0 93102 1 0 0 0 0 94103 1 0 0 0 0 M END 3D MOL for NP0000861 (Chitosan)HMDB0003404
RDKit 3D
Chitosan
207215 0 0 0 0 0 0 0 0999 V2000
-13.5414 4.1079 -1.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.0584 -4.2498 -0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1752 -1.3089 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8731 -2.7860 1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0297 -1.4710 2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9402 -1.9003 3.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8650 0.8309 1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2871 1.6438 2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1580 3.8223 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2392 2.3371 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7348 0.8811 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5830 1.3428 -1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4196 1.6966 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9097 2.4227 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8993 3.7390 1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1792 5.5151 2.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1166 6.1776 1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9246 6.2962 2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1625 5.1578 -0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8435 4.6061 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0353 0.9698 -2.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0902 0.3237 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5936 1.1387 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2411 -0.9381 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1086 1.3291 0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7029 0.3900 0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1049 1.4049 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7189 1.0400 -2.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7091 2.4699 -2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3559 0.3177 -4.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9817 -0.8455 -2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5534 -1.4367 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6142 -3.0296 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3957 -3.8755 1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7385 -4.8145 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7566 -5.6433 0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9625 -1.3217 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5406 -1.1694 1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
20.2731 -0.9921 0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
20.0707 -0.9754 -1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2829 -0.7666 -1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5809 1.3055 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6021 -3.1035 -0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
21.1797 -2.3584 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
19.9424 -3.4201 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1947 -5.4198 1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0977 -3.6077 2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4851 -2.3472 3.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9800 -3.1416 3.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4202 -1.1274 -2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1976 1.0153 -1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7539 0.4386 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1266 1.5683 -2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8226 0.1488 -2.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7541 -2.2239 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3492 -2.7526 -2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4542 -1.0460 -1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0779 -2.5787 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0975 -1.2764 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5596 3.8585 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0110 2.8068 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7689 3.0498 1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7480 5.7187 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2196 5.2920 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6227 2.7508 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4321 3.9266 -3.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3903 5.4064 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2851 4.0725 -2.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7981 5.5089 -1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8952 2.5568 2.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0708 1.7490 3.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0836 -0.0163 0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9567 -0.6090 3.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9945 0.6650 3.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4169 1.5015 -1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3546 2.7901 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
10 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
17 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
14 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
7 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
32 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
39 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
46 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
53 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
60 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
67 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
74 77 1 0
77 78 1 0
77 79 1 0
79 80 1 0
79 81 1 0
81 82 1 0
70 83 1 0
83 84 1 0
83 85 1 0
85 86 1 0
63 87 1 0
87 88 1 0
87 89 1 0
89 90 1 0
56 91 1 0
91 92 1 0
91 93 1 0
93 94 1 0
49 95 1 0
95 96 1 0
95 97 1 0
97 98 1 0
42 99 1 0
99100 1 0
99101 1 0
101102 1 0
35103 1 0
103104 1 0
103 6 1 0
29 9 1 0
101 37 1 0
25 16 1 0
97 44 1 0
93 51 1 0
89 58 1 0
85 65 1 0
81 72 1 0
1105 1 0
1106 1 0
1107 1 0
5108 1 0
6109 1 1
7110 1 6
9111 1 6
10112 1 1
11113 1 0
11114 1 0
12115 1 0
14116 1 1
16117 1 1
17118 1 6
18119 1 0
18120 1 0
19121 1 0
21122 1 6
22123 1 0
23124 1 1
24125 1 0
24126 1 0
25127 1 6
26128 1 0
27129 1 6
28130 1 0
28131 1 0
29132 1 1
30133 1 0
32134 1 6
33135 1 0
33136 1 0
34137 1 0
35138 1 1
37139 1 1
39140 1 6
40141 1 0
40142 1 0
41143 1 0
42144 1 6
44145 1 6
46146 1 1
47147 1 0
47148 1 0
48149 1 0
49150 1 6
51151 1 6
53152 1 6
54153 1 0
54154 1 0
55155 1 0
56156 1 1
58157 1 1
60158 1 1
61159 1 0
61160 1 0
62161 1 0
63162 1 6
65163 1 6
67164 1 6
68165 1 0
68166 1 0
69167 1 0
70168 1 1
72169 1 1
74170 1 1
75171 1 0
75172 1 0
76173 1 0
77174 1 6
78175 1 0
79176 1 1
80177 1 0
81178 1 1
82179 1 0
82180 1 0
83181 1 6
84182 1 0
85183 1 1
86184 1 0
86185 1 0
87186 1 1
88187 1 0
89188 1 6
90189 1 0
90190 1 0
91191 1 6
92192 1 0
93193 1 1
94194 1 0
94195 1 0
95196 1 6
96197 1 0
97198 1 1
98199 1 0
98200 1 0
99201 1 1
100202 1 0
101203 1 6
102204 1 0
102205 1 0
103206 1 6
104207 1 0
M END
3D SDF for NP0000861 (Chitosan)
Mrv1652305271900052D
104112 0 0 1 0 999 V2000
32.7472 -11.0953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.8892 -12.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.5892 -12.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9391 -9.8873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6391 -9.8873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9890 -12.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6889 -12.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.6051 -12.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.6037 -9.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.0327 -13.9828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.8907 -9.8578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.8267 -10.6018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.1767 -9.1728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8766 -12.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2265 -13.4598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9265 -10.6018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.6051 -10.2703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2764 -9.1728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.4631 -11.0953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0389 -9.8873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.8892 -11.0953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.7472 -12.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.4141 -14.1742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1141 -11.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.4641 -8.4584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1640 -11.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5140 -14.1742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2139 -11.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.0341 -13.5703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.0327 -12.3328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.8907 -11.5078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.6517 -12.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.5892 -11.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7016 -10.6018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6391 -11.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7515 -12.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.0341 -11.0953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6889 -11.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.8892 -10.2703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.3183 -10.2703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34.1762 -13.5703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.0642 -14.1742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.9391 -12.7453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.1141 -8.4584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.9890 -9.8873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.1640 -14.1742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.0389 -12.7453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38.4631 -12.7453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.3183 -13.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1762 -10.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4142 -11.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5892 -9.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4641 -11.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6391 -12.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5140 -11.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.6051 -11.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6889 -9.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8892 -8.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.0327 -11.5078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
34.8907 -12.3328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
29.0642 -12.7453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
26.1767 -12.0308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.1141 -9.8873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.2265 -10.6018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.1640 -12.7453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2764 -12.0308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
37.7486 -11.5078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
31.3183 -12.7453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
34.1762 -11.0953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
27.8267 -12.0308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
26.1767 -10.6018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
22.8766 -10.6018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.2265 -12.0308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.9265 -12.0308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
36.3196 -11.5078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2764 -10.6018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
30.6037 -12.3328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
33.4616 -11.5078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
27.4142 -12.7453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.3516 -10.6018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
22.4641 -9.8873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.4015 -12.0308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.5140 -12.7453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
36.3196 -12.3328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.4514 -10.6018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
30.6037 -11.5078 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
33.4616 -12.3328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
27.8267 -13.4598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.9391 -11.3163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.8766 -9.1728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.9890 -11.3163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.9265 -13.4598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0389 -11.3163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
37.0341 -12.7453 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
31.3183 -11.0953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
34.1762 -12.7453 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
28.6516 -13.4597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.3516 -12.0308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.7016 -9.1728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.4015 -10.6018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.7515 -13.4598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4514 -12.0308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
37.7486 -12.3328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
30.6037 -9.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59 1 1 6 0 0 0
78 1 1 6 0 0 0
61 2 1 1 0 0 0
77 2 1 1 0 0 0
62 3 1 1 0 0 0
79 3 1 6 0 0 0
63 4 1 6 0 0 0
80 4 1 6 0 0 0
64 5 1 6 0 0 0
81 5 1 1 0 0 0
65 6 1 1 0 0 0
82 6 1 1 0 0 0
66 7 1 1 0 0 0
83 7 1 6 0 0 0
60 8 1 1 0 0 0
84 8 1 6 0 0 0
9 58 1 0 0 0 0
9104 1 0 0 0 0
10 49 1 0 0 0 0
11 50 1 0 0 0 0
12 51 1 0 0 0 0
13 52 1 0 0 0 0
14 53 1 0 0 0 0
15 54 1 0 0 0 0
16 55 1 0 0 0 0
17 56 1 0 0 0 0
18 57 1 0 0 0 0
67 19 1 1 0 0 0
85 20 1 6 0 0 0
86 21 1 6 0 0 0
87 22 1 1 0 0 0
88 23 1 1 0 0 0
89 24 1 1 0 0 0
90 25 1 6 0 0 0
91 26 1 6 0 0 0
92 27 1 1 0 0 0
93 28 1 1 0 0 0
94 29 1 1 0 0 0
30 59 1 0 0 0 0
30 68 1 0 0 0 0
31 60 1 0 0 0 0
31 69 1 0 0 0 0
32 61 1 0 0 0 0
32 70 1 0 0 0 0
33 62 1 0 0 0 0
33 71 1 0 0 0 0
34 63 1 0 0 0 0
34 72 1 0 0 0 0
35 64 1 0 0 0 0
35 73 1 0 0 0 0
36 65 1 0 0 0 0
36 74 1 0 0 0 0
37 67 1 0 0 0 0
37 75 1 0 0 0 0
38 66 1 0 0 0 0
38 76 1 0 0 0 0
39104 2 0 0 0 0
95 40 1 1 0 0 0
40104 1 0 0 0 0
96 41 1 6 0 0 0
97 42 1 6 0 0 0
98 43 1 6 0 0 0
99 44 1 1 0 0 0
100 45 1 1 0 0 0
101 46 1 6 0 0 0
102 47 1 6 0 0 0
103 48 1 6 0 0 0
68 49 1 6 0 0 0
69 50 1 1 0 0 0
70 51 1 1 0 0 0
71 52 1 1 0 0 0
72 53 1 6 0 0 0
73 54 1 6 0 0 0
74 55 1 1 0 0 0
75 56 1 1 0 0 0
76 57 1 1 0 0 0
59 95 1 0 0 0 0
60 96 1 0 0 0 0
61 97 1 0 0 0 0
62 98 1 0 0 0 0
63 99 1 0 0 0 0
64100 1 0 0 0 0
65101 1 0 0 0 0
66102 1 0 0 0 0
67103 1 0 0 0 0
68 77 1 0 0 0 0
69 78 1 0 0 0 0
70 79 1 0 0 0 0
71 80 1 0 0 0 0
72 81 1 0 0 0 0
73 82 1 0 0 0 0
74 83 1 0 0 0 0
75 84 1 0 0 0 0
76 85 1 0 0 0 0
77 86 1 0 0 0 0
78 87 1 0 0 0 0
79 88 1 0 0 0 0
80 89 1 0 0 0 0
81 90 1 0 0 0 0
82 91 1 0 0 0 0
83 92 1 0 0 0 0
84 94 1 0 0 0 0
85 93 1 0 0 0 0
86 95 1 0 0 0 0
87 96 1 0 0 0 0
88 97 1 0 0 0 0
89 98 1 0 0 0 0
90 99 1 0 0 0 0
91100 1 0 0 0 0
92101 1 0 0 0 0
93102 1 0 0 0 0
94103 1 0 0 0 0
M END
> <DATABASE_ID>
NP0000861
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7N)[C@H](O)[C@H]6N)[C@H](O)[C@H]5N)[C@H](O)[C@H]4N)[C@H](O)[C@H]3N)[C@H](O)[C@H]2N)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](N)[C@H](O[C@H]2[C@H](O)[C@@H](N)[C@H](O)O[C@@H]2CO)O[C@@H]1CO
> <INCHI_IDENTIFIER>
InChI=1S/C56H103N9O39/c1-87-56(86)65-28-38(84)46(19(10-74)96-55(28)104-45-18(9-73)95-49(27(64)37(45)83)97-39-12(3-67)88-47(85)20(57)31(39)77)103-54-26(63)36(82)44(17(8-72)94-54)102-53-25(62)35(81)43(16(7-71)93-53)101-52-24(61)34(80)42(15(6-70)92-52)100-51-23(60)33(79)41(14(5-69)91-51)99-50-22(59)32(78)40(13(4-68)90-50)98-48-21(58)30(76)29(75)11(2-66)89-48/h11-55,66-85H,2-10,57-64H2,1H3,(H,65,86)/t11-,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-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+/m1/s1
> <INCHI_KEY>
FLASNYPZGWUPSU-SICDJOISSA-N
> <FORMULA>
C56H103N9O39
> <MOLECULAR_WEIGHT>
1526.4539
> <EXACT_MASS>
1525.635314599
> <JCHEM_ACCEPTOR_COUNT>
46
> <JCHEM_ATOM_COUNT>
207
> <JCHEM_AVERAGE_POLARIZABILITY>
144.91521636011464
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
29
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl N-[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-3-amino-5-{[(2S,3R,4R,5S,6R)-3-amino-5-{[(2S,3R,4R,5S,6R)-3-amino-5-{[(2S,3R,4R,5S,6R)-3-amino-5-{[(2S,3R,4R,5S,6R)-3-amino-5-{[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6S)-5-amino-6-{[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
> <ALOGPS_LOGP>
-2.62
> <JCHEM_LOGP>
-17.623022814333336
> <ALOGPS_LOGS>
-1.34
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
8
> <JCHEM_PKA_STRONGEST_BASIC>
9.316448811433398
> <JCHEM_POLAR_SURFACE_AREA>
808.0000000000002
> <JCHEM_REFRACTIVITY>
321.21469999999977
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.93e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
chitosan
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0000861 (Chitosan)HMDB0003404
RDKit 3D
Chitosan
207215 0 0 0 0 0 0 0 0999 V2000
-13.5414 4.1079 -1.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5593 3.0861 -1.9577 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8776 2.5704 -0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1534 3.0263 0.2723 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9151 1.5738 -1.0176 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1463 0.9614 0.0534 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3198 -0.4997 0.0383 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0213 -1.0413 1.1190 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1838 -1.6436 0.7245 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.3987 -1.2776 1.5005 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.1862 -0.1189 0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1108 0.3499 1.8881 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.2065 -2.3452 1.8650 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.5103 -3.2012 0.7813 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.4390 -2.5593 0.0315 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.7281 -3.0329 0.0719 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.1579 -3.3496 -1.3368 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.1223 -4.1813 -2.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4347 -4.4090 -3.3593 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.4253 -3.9321 -1.3710 O 0 0 0 0 0 0 0 0 0 0 0 0
-19.3442 -2.9204 -1.0644 C 0 0 1 0 0 0 0 0 0 0 0 0
-20.6083 -3.4782 -1.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
-19.0979 -2.5414 0.3782 C 0 0 2 0 0 0 0 0 0 0 0 0
-20.1168 -1.6677 0.8982 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.7066 -1.9811 0.5786 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.5711 -1.7460 1.9461 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.2881 -3.7065 0.1102 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.2083 -5.1486 0.0355 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.0649 -3.1863 0.8901 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8973 -3.6184 0.3096 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1516 -1.1551 -0.2060 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0345 -0.8790 0.4978 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9685 -1.6901 1.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0149 -1.4376 2.6317 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7583 0.5755 0.7185 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4740 0.8781 0.3180 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6727 1.4951 1.2455 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3822 2.7703 0.7528 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2665 2.7759 -0.0790 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4274 1.9233 -1.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2814 1.9614 -2.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0065 2.4592 0.7073 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2709 3.6141 0.9728 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9680 3.4772 0.4982 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0069 3.5026 1.4589 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0761 4.2505 1.1977 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0480 5.6356 1.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1880 6.3261 1.4473 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7245 4.1977 -0.1396 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7213 3.2069 -0.0924 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9324 3.5794 -0.5834 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2765 2.7256 -1.6129 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8810 1.5414 -1.1965 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9779 0.6813 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6329 -0.4835 0.0155 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1735 1.7660 -0.4794 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2837 1.2417 -1.0944 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0931 0.4464 -0.3059 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3144 1.0849 -0.2243 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1729 0.8077 -1.2702 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7243 1.3537 -2.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7015 0.9745 -3.5354 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5901 -0.6210 -1.3306 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6176 -0.8077 -0.3940 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7952 -1.2879 -1.0165 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1340 -2.4314 -0.3385 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4416 -2.8774 -0.5726 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6086 -4.1506 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8276 -4.7588 0.0602 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3409 -1.8075 -0.0487 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6549 -2.1636 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3067 -1.7370 1.1351 C 0 0 2 0 0 0 0 0 0 0 0 0
18.3136 -0.8088 0.8508 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2813 -1.2661 -0.0037 C 0 0 2 0 0 0 0 0 0 0 0 0
19.2250 -0.5949 -1.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4107 0.7717 -1.2260 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2998 -2.7710 -0.1551 C 0 0 1 0 0 0 0 0 0 0 0 0
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19.0361 -3.4667 1.1528 C 0 0 2 0 0 0 0 0 0 0 0 0
18.7911 -4.8083 0.8945 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8908 -2.8594 1.9121 C 0 0 1 0 0 0 0 0 0 0 0 0
18.3351 -2.4138 3.2400 N 0 0 0 0 0 0 0 0 0 0 0 0
15.2396 -0.6686 -1.1133 C 0 0 2 0 0 0 0 0 0 0 0 0
16.0617 0.3770 -0.7553 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8096 -0.1805 -0.9654 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5570 0.6991 -2.1173 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4510 -1.5447 -1.0930 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2907 -2.4579 -2.1705 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1208 -0.9287 -0.8516 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4501 -1.8102 0.1317 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3722 3.2644 -0.1810 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3307 3.3398 0.8195 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0464 3.6876 0.4469 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2099 5.0439 0.9239 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6914 3.8455 -1.1950 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8841 4.4761 -2.3979 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6325 4.4020 -0.6260 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6225 4.5114 -1.6524 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3839 1.7705 2.0266 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2845 1.2177 2.6352 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4543 0.7449 1.6639 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7507 0.0252 2.9138 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7273 1.4618 -0.0235 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6938 2.7562 0.4754 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.3343 3.6537 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9846 4.4354 -2.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0993 4.9387 -1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6944 1.2056 -1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6304 1.3664 0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9764 -0.7387 -0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3653 -1.5244 -0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0090 -0.8812 2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4859 0.7035 0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7396 -0.3492 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6542 0.3688 2.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0072 -4.0714 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.9005 -3.9125 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1792 -2.3616 -1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8537 -5.0787 -1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1936 -3.5359 -2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2786 -3.5626 -3.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.2673 -2.0635 -1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.8401 -3.7847 -2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.1421 -3.4740 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.7581 -0.8858 1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.8463 -2.1995 1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6297 -1.0402 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5146 -2.5920 2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1219 -3.3105 -0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6880 -5.4304 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8493 -5.5811 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2160 -3.4680 1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0584 -4.2498 -0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1752 -1.3089 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8731 -2.7860 1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0297 -1.4710 2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9402 -1.9003 3.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8650 0.8309 1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2871 1.6438 2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1580 3.8223 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2392 2.3371 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7348 0.8811 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5830 1.3428 -1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4196 1.6966 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9097 2.4227 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8993 3.7390 1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1792 5.5151 2.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1166 6.1776 1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9246 6.2962 2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1625 5.1578 -0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8435 4.6061 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0353 0.9698 -2.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0902 0.3237 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5936 1.1387 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2411 -0.9381 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1086 1.3291 0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7029 0.3900 0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1049 1.4049 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7189 1.0400 -2.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7091 2.4699 -2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3559 0.3177 -4.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9817 -0.8455 -2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5534 -1.4367 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6142 -3.0296 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3957 -3.8755 1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7385 -4.8145 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7566 -5.6433 0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
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16.5406 -1.1694 1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
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18.2829 -0.7666 -1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
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104207 1 0
M END
PDB for NP0000861 (Chitosan)HEADER PROTEIN 27-MAY-19 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-MAY-19 0 HETATM 1 O UNK 0 61.128 -20.711 0.000 0.00 0.00 O+0 HETATM 2 O UNK 0 55.793 -23.791 0.000 0.00 0.00 O+0 HETATM 3 O UNK 0 49.633 -23.791 0.000 0.00 0.00 O+0 HETATM 4 O UNK 0 46.553 -18.456 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 40.393 -18.456 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 37.313 -23.791 0.000 0.00 0.00 O+0 HETATM 7 O UNK 0 31.153 -23.791 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 66.463 -23.791 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 57.127 -16.861 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 59.794 -26.101 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 65.129 -18.401 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 51.943 -19.790 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 48.863 -17.123 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 42.703 -22.457 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 39.623 -25.125 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 33.463 -19.790 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 66.463 -19.171 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 30.383 -17.123 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 71.798 -20.711 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 28.073 -18.456 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 55.793 -20.711 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 61.128 -23.791 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 51.173 -26.459 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 45.013 -21.124 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 41.933 -15.789 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 35.773 -21.124 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 32.693 -26.459 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 26.533 -21.124 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 69.130 -25.331 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 59.794 -23.021 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 65.129 -21.481 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 53.483 -22.457 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 49.633 -21.124 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 44.243 -19.790 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 40.393 -21.124 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 35.003 -22.457 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 69.130 -20.711 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 31.153 -21.124 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 55.793 -19.171 0.000 0.00 0.00 O+0 HETATM 40 N UNK 0 58.461 -19.171 0.000 0.00 0.00 N+0 HETATM 41 N UNK 0 63.796 -25.331 0.000 0.00 0.00 N+0 HETATM 42 N UNK 0 54.253 -26.459 0.000 0.00 0.00 N+0 HETATM 43 N UNK 0 46.553 -23.791 0.000 0.00 0.00 N+0 HETATM 44 N UNK 0 45.013 -15.789 0.000 0.00 0.00 N+0 HETATM 45 N UNK 0 37.313 -18.456 0.000 0.00 0.00 N+0 HETATM 46 N UNK 0 35.773 -26.459 0.000 0.00 0.00 N+0 HETATM 47 N UNK 0 28.073 -23.791 0.000 0.00 0.00 N+0 HETATM 48 N UNK 0 71.798 -23.791 0.000 0.00 0.00 N+0 HETATM 49 C UNK 0 58.461 -25.331 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 63.796 -19.171 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 51.173 -21.124 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 49.633 -18.456 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 41.933 -21.124 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 40.393 -23.791 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 32.693 -21.124 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 66.463 -20.711 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 31.153 -18.456 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 55.793 -16.091 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 59.794 -21.481 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 65.129 -23.021 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 54.253 -23.791 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 48.863 -22.457 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 45.013 -18.456 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 39.623 -19.790 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 35.773 -23.791 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 30.383 -22.457 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 70.464 -21.481 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 58.461 -23.791 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 63.796 -20.711 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 51.943 -22.457 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 48.863 -19.790 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 42.703 -19.790 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 39.623 -22.457 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 33.463 -22.457 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 67.797 -21.481 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 30.383 -19.790 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 57.127 -23.021 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 62.462 -21.481 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 51.173 -23.791 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 47.323 -19.790 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 41.933 -18.456 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 38.083 -22.457 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 32.693 -23.791 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 67.797 -23.021 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 28.843 -19.790 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 57.127 -21.481 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 62.462 -23.021 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 51.943 -25.125 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 46.553 -21.124 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 42.703 -17.123 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 37.313 -21.124 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 33.463 -25.125 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 28.073 -21.124 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 69.130 -23.791 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 58.461 -20.711 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 63.796 -23.791 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 53.483 -25.125 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 47.323 -22.457 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 44.243 -17.123 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 38.083 -19.790 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 35.003 -25.125 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 28.843 -22.457 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 70.464 -23.021 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 57.127 -18.401 0.000 0.00 0.00 C+0 CONECT 1 59 78 CONECT 2 61 77 CONECT 3 62 79 CONECT 4 63 80 CONECT 5 64 81 CONECT 6 65 82 CONECT 7 66 83 CONECT 8 60 84 CONECT 9 58 104 CONECT 10 49 CONECT 11 50 CONECT 12 51 CONECT 13 52 CONECT 14 53 CONECT 15 54 CONECT 16 55 CONECT 17 56 CONECT 18 57 CONECT 19 67 CONECT 20 85 CONECT 21 86 CONECT 22 87 CONECT 23 88 CONECT 24 89 CONECT 25 90 CONECT 26 91 CONECT 27 92 CONECT 28 93 CONECT 29 94 CONECT 30 59 68 CONECT 31 60 69 CONECT 32 61 70 CONECT 33 62 71 CONECT 34 63 72 CONECT 35 64 73 CONECT 36 65 74 CONECT 37 67 75 CONECT 38 66 76 CONECT 39 104 CONECT 40 95 104 CONECT 41 96 CONECT 42 97 CONECT 43 98 CONECT 44 99 CONECT 45 100 CONECT 46 101 CONECT 47 102 CONECT 48 103 CONECT 49 10 68 CONECT 50 11 69 CONECT 51 12 70 CONECT 52 13 71 CONECT 53 14 72 CONECT 54 15 73 CONECT 55 16 74 CONECT 56 17 75 CONECT 57 18 76 CONECT 58 9 CONECT 59 1 30 95 CONECT 60 8 31 96 CONECT 61 2 32 97 CONECT 62 3 33 98 CONECT 63 4 34 99 CONECT 64 5 35 100 CONECT 65 6 36 101 CONECT 66 7 38 102 CONECT 67 19 37 103 CONECT 68 30 49 77 CONECT 69 31 50 78 CONECT 70 32 51 79 CONECT 71 33 52 80 CONECT 72 34 53 81 CONECT 73 35 54 82 CONECT 74 36 55 83 CONECT 75 37 56 84 CONECT 76 38 57 85 CONECT 77 2 68 86 CONECT 78 1 69 87 CONECT 79 3 70 88 CONECT 80 4 71 89 CONECT 81 5 72 90 CONECT 82 6 73 91 CONECT 83 7 74 92 CONECT 84 8 75 94 CONECT 85 20 76 93 CONECT 86 21 77 95 CONECT 87 22 78 96 CONECT 88 23 79 97 CONECT 89 24 80 98 CONECT 90 25 81 99 CONECT 91 26 82 100 CONECT 92 27 83 101 CONECT 93 28 85 102 CONECT 94 29 84 103 CONECT 95 40 59 86 CONECT 96 41 60 87 CONECT 97 42 61 88 CONECT 98 43 62 89 CONECT 99 44 63 90 CONECT 100 45 64 91 CONECT 101 46 65 92 CONECT 102 47 66 93 CONECT 103 48 67 94 CONECT 104 9 39 40 MASTER 0 0 0 0 0 0 0 0 104 0 224 0 END 3D PDB for NP0000861 (Chitosan)COMPND HMDB0003404 HETATM 1 C1 UNL 1 -13.541 4.108 -1.743 1.00 0.00 C HETATM 2 O1 UNL 1 -12.559 3.086 -1.958 1.00 0.00 O HETATM 3 C2 UNL 1 -11.878 2.570 -0.855 1.00 0.00 C HETATM 4 O2 UNL 1 -12.153 3.026 0.272 1.00 0.00 O HETATM 5 N1 UNL 1 -10.915 1.574 -1.018 1.00 0.00 N HETATM 6 C3 UNL 1 -10.146 0.961 0.053 1.00 0.00 C HETATM 7 C4 UNL 1 -10.320 -0.500 0.038 1.00 0.00 C HETATM 8 O3 UNL 1 -11.021 -1.041 1.119 1.00 0.00 O HETATM 9 C5 UNL 1 -12.184 -1.644 0.725 1.00 0.00 C HETATM 10 C6 UNL 1 -13.399 -1.278 1.501 1.00 0.00 C HETATM 11 C7 UNL 1 -14.186 -0.119 0.927 1.00 0.00 C HETATM 12 O4 UNL 1 -15.111 0.350 1.888 1.00 0.00 O HETATM 13 O5 UNL 1 -14.207 -2.345 1.865 1.00 0.00 O HETATM 14 C8 UNL 1 -14.510 -3.201 0.781 1.00 0.00 C HETATM 15 O6 UNL 1 -15.439 -2.559 0.032 1.00 0.00 O HETATM 16 C9 UNL 1 -16.728 -3.033 0.072 1.00 0.00 C HETATM 17 C10 UNL 1 -17.158 -3.350 -1.337 1.00 0.00 C HETATM 18 C11 UNL 1 -16.122 -4.181 -2.013 1.00 0.00 C HETATM 19 O7 UNL 1 -16.435 -4.409 -3.359 1.00 0.00 O HETATM 20 O8 UNL 1 -18.425 -3.932 -1.371 1.00 0.00 O HETATM 21 C12 UNL 1 -19.344 -2.920 -1.064 1.00 0.00 C HETATM 22 O9 UNL 1 -20.608 -3.478 -1.138 1.00 0.00 O HETATM 23 C13 UNL 1 -19.098 -2.541 0.378 1.00 0.00 C HETATM 24 N2 UNL 1 -20.117 -1.668 0.898 1.00 0.00 N HETATM 25 C14 UNL 1 -17.707 -1.981 0.579 1.00 0.00 C HETATM 26 O10 UNL 1 -17.571 -1.746 1.946 1.00 0.00 O HETATM 27 C15 UNL 1 -13.288 -3.706 0.110 1.00 0.00 C HETATM 28 N3 UNL 1 -13.208 -5.149 0.035 1.00 0.00 N HETATM 29 C16 UNL 1 -12.065 -3.186 0.890 1.00 0.00 C HETATM 30 O11 UNL 1 -10.897 -3.618 0.310 1.00 0.00 O HETATM 31 O12 UNL 1 -9.152 -1.155 -0.206 1.00 0.00 O HETATM 32 C17 UNL 1 -8.034 -0.879 0.498 1.00 0.00 C HETATM 33 C18 UNL 1 -7.969 -1.690 1.763 1.00 0.00 C HETATM 34 O13 UNL 1 -9.015 -1.438 2.632 1.00 0.00 O HETATM 35 C19 UNL 1 -7.758 0.575 0.719 1.00 0.00 C HETATM 36 O14 UNL 1 -6.474 0.878 0.318 1.00 0.00 O HETATM 37 C20 UNL 1 -5.673 1.495 1.245 1.00 0.00 C HETATM 38 O15 UNL 1 -5.382 2.770 0.753 1.00 0.00 O HETATM 39 C21 UNL 1 -4.266 2.776 -0.079 1.00 0.00 C HETATM 40 C22 UNL 1 -4.427 1.923 -1.310 1.00 0.00 C HETATM 41 O16 UNL 1 -3.281 1.961 -2.123 1.00 0.00 O HETATM 42 C23 UNL 1 -3.007 2.459 0.707 1.00 0.00 C HETATM 43 O17 UNL 1 -2.271 3.614 0.973 1.00 0.00 O HETATM 44 C24 UNL 1 -0.968 3.477 0.498 1.00 0.00 C HETATM 45 O18 UNL 1 -0.007 3.503 1.459 1.00 0.00 O HETATM 46 C25 UNL 1 1.076 4.250 1.198 1.00 0.00 C HETATM 47 C26 UNL 1 1.048 5.636 1.833 1.00 0.00 C HETATM 48 O19 UNL 1 2.188 6.326 1.447 1.00 0.00 O HETATM 49 C27 UNL 1 1.725 4.198 -0.140 1.00 0.00 C HETATM 50 O20 UNL 1 2.721 3.207 -0.092 1.00 0.00 O HETATM 51 C28 UNL 1 3.932 3.579 -0.583 1.00 0.00 C HETATM 52 O21 UNL 1 4.276 2.726 -1.613 1.00 0.00 O HETATM 53 C29 UNL 1 4.881 1.541 -1.197 1.00 0.00 C HETATM 54 C30 UNL 1 3.978 0.681 -0.371 1.00 0.00 C HETATM 55 O22 UNL 1 4.633 -0.483 0.015 1.00 0.00 O HETATM 56 C31 UNL 1 6.173 1.766 -0.479 1.00 0.00 C HETATM 57 O23 UNL 1 7.284 1.242 -1.094 1.00 0.00 O HETATM 58 C32 UNL 1 8.093 0.446 -0.306 1.00 0.00 C HETATM 59 O24 UNL 1 9.314 1.085 -0.224 1.00 0.00 O HETATM 60 C33 UNL 1 10.173 0.808 -1.270 1.00 0.00 C HETATM 61 C34 UNL 1 9.724 1.354 -2.605 1.00 0.00 C HETATM 62 O25 UNL 1 10.701 0.975 -3.535 1.00 0.00 O HETATM 63 C35 UNL 1 10.590 -0.621 -1.331 1.00 0.00 C HETATM 64 O26 UNL 1 11.618 -0.808 -0.394 1.00 0.00 O HETATM 65 C36 UNL 1 12.795 -1.288 -1.017 1.00 0.00 C HETATM 66 O27 UNL 1 13.134 -2.431 -0.338 1.00 0.00 O HETATM 67 C37 UNL 1 14.442 -2.877 -0.573 1.00 0.00 C HETATM 68 C38 UNL 1 14.609 -4.151 0.210 1.00 0.00 C HETATM 69 O28 UNL 1 15.828 -4.759 0.060 1.00 0.00 O HETATM 70 C39 UNL 1 15.341 -1.808 -0.049 1.00 0.00 C HETATM 71 O29 UNL 1 16.655 -2.164 0.002 1.00 0.00 O HETATM 72 C40 UNL 1 17.307 -1.737 1.135 1.00 0.00 C HETATM 73 O30 UNL 1 18.314 -0.809 0.851 1.00 0.00 O HETATM 74 C41 UNL 1 19.281 -1.266 -0.004 1.00 0.00 C HETATM 75 C42 UNL 1 19.225 -0.595 -1.342 1.00 0.00 C HETATM 76 O31 UNL 1 19.411 0.772 -1.226 1.00 0.00 O HETATM 77 C43 UNL 1 19.300 -2.771 -0.155 1.00 0.00 C HETATM 78 O32 UNL 1 20.581 -3.124 -0.575 1.00 0.00 O HETATM 79 C44 UNL 1 19.036 -3.467 1.153 1.00 0.00 C HETATM 80 O33 UNL 1 18.791 -4.808 0.894 1.00 0.00 O HETATM 81 C45 UNL 1 17.891 -2.859 1.912 1.00 0.00 C HETATM 82 N4 UNL 1 18.335 -2.414 3.240 1.00 0.00 N HETATM 83 C46 UNL 1 15.240 -0.669 -1.113 1.00 0.00 C HETATM 84 O34 UNL 1 16.062 0.377 -0.755 1.00 0.00 O HETATM 85 C47 UNL 1 13.810 -0.181 -0.965 1.00 0.00 C HETATM 86 N5 UNL 1 13.557 0.699 -2.117 1.00 0.00 N HETATM 87 C48 UNL 1 9.451 -1.545 -1.093 1.00 0.00 C HETATM 88 O35 UNL 1 9.291 -2.458 -2.170 1.00 0.00 O HETATM 89 C49 UNL 1 8.121 -0.929 -0.852 1.00 0.00 C HETATM 90 N6 UNL 1 7.450 -1.810 0.132 1.00 0.00 N HETATM 91 C50 UNL 1 6.372 3.264 -0.181 1.00 0.00 C HETATM 92 O36 UNL 1 7.331 3.340 0.819 1.00 0.00 O HETATM 93 C51 UNL 1 5.046 3.688 0.447 1.00 0.00 C HETATM 94 N7 UNL 1 5.210 5.044 0.924 1.00 0.00 N HETATM 95 C52 UNL 1 0.691 3.846 -1.195 1.00 0.00 C HETATM 96 O37 UNL 1 0.884 4.476 -2.398 1.00 0.00 O HETATM 97 C53 UNL 1 -0.632 4.402 -0.626 1.00 0.00 C HETATM 98 N8 UNL 1 -1.622 4.511 -1.652 1.00 0.00 N HETATM 99 C54 UNL 1 -3.384 1.771 2.027 1.00 0.00 C HETATM 100 O38 UNL 1 -2.285 1.218 2.635 1.00 0.00 O HETATM 101 C55 UNL 1 -4.454 0.745 1.664 1.00 0.00 C HETATM 102 N9 UNL 1 -4.751 0.025 2.914 1.00 0.00 N HETATM 103 C56 UNL 1 -8.727 1.462 -0.023 1.00 0.00 C HETATM 104 O39 UNL 1 -8.694 2.756 0.475 1.00 0.00 O HETATM 105 H1 UNL 1 -14.334 3.654 -1.120 1.00 0.00 H HETATM 106 H2 UNL 1 -13.985 4.435 -2.689 1.00 0.00 H HETATM 107 H3 UNL 1 -13.099 4.939 -1.162 1.00 0.00 H HETATM 108 H4 UNL 1 -10.694 1.206 -1.981 1.00 0.00 H HETATM 109 H5 UNL 1 -10.630 1.366 0.996 1.00 0.00 H HETATM 110 H6 UNL 1 -10.976 -0.739 -0.872 1.00 0.00 H HETATM 111 H7 UNL 1 -12.365 -1.524 -0.352 1.00 0.00 H HETATM 112 H8 UNL 1 -13.009 -0.881 2.494 1.00 0.00 H HETATM 113 H9 UNL 1 -13.486 0.703 0.705 1.00 0.00 H HETATM 114 H10 UNL 1 -14.740 -0.349 0.013 1.00 0.00 H HETATM 115 H11 UNL 1 -14.654 0.369 2.788 1.00 0.00 H HETATM 116 H12 UNL 1 -15.007 -4.071 1.302 1.00 0.00 H HETATM 117 H13 UNL 1 -16.901 -3.912 0.692 1.00 0.00 H HETATM 118 H14 UNL 1 -17.179 -2.362 -1.884 1.00 0.00 H HETATM 119 H15 UNL 1 -15.854 -5.079 -1.455 1.00 0.00 H HETATM 120 H16 UNL 1 -15.194 -3.536 -2.060 1.00 0.00 H HETATM 121 H17 UNL 1 -16.279 -3.563 -3.859 1.00 0.00 H HETATM 122 H18 UNL 1 -19.267 -2.063 -1.751 1.00 0.00 H HETATM 123 H19 UNL 1 -20.840 -3.785 -2.051 1.00 0.00 H HETATM 124 H20 UNL 1 -19.142 -3.474 0.975 1.00 0.00 H HETATM 125 H21 UNL 1 -19.758 -0.886 1.465 1.00 0.00 H HETATM 126 H22 UNL 1 -20.846 -2.200 1.459 1.00 0.00 H HETATM 127 H23 UNL 1 -17.630 -1.040 0.008 1.00 0.00 H HETATM 128 H24 UNL 1 -17.515 -2.592 2.432 1.00 0.00 H HETATM 129 H25 UNL 1 -13.122 -3.311 -0.913 1.00 0.00 H HETATM 130 H26 UNL 1 -12.688 -5.430 -0.822 1.00 0.00 H HETATM 131 H27 UNL 1 -12.849 -5.581 0.907 1.00 0.00 H HETATM 132 H28 UNL 1 -12.216 -3.468 1.936 1.00 0.00 H HETATM 133 H29 UNL 1 -11.058 -4.250 -0.434 1.00 0.00 H HETATM 134 H30 UNL 1 -7.175 -1.309 -0.134 1.00 0.00 H HETATM 135 H31 UNL 1 -7.873 -2.786 1.541 1.00 0.00 H HETATM 136 H32 UNL 1 -7.030 -1.471 2.355 1.00 0.00 H HETATM 137 H33 UNL 1 -8.940 -1.900 3.485 1.00 0.00 H HETATM 138 H34 UNL 1 -7.865 0.831 1.781 1.00 0.00 H HETATM 139 H35 UNL 1 -6.287 1.644 2.158 1.00 0.00 H HETATM 140 H36 UNL 1 -4.158 3.822 -0.435 1.00 0.00 H HETATM 141 H37 UNL 1 -5.239 2.337 -1.980 1.00 0.00 H HETATM 142 H38 UNL 1 -4.735 0.881 -1.113 1.00 0.00 H HETATM 143 H39 UNL 1 -2.583 1.343 -1.838 1.00 0.00 H HETATM 144 H40 UNL 1 -2.420 1.697 0.166 1.00 0.00 H HETATM 145 H41 UNL 1 -0.910 2.423 0.048 1.00 0.00 H HETATM 146 H42 UNL 1 1.899 3.739 1.891 1.00 0.00 H HETATM 147 H43 UNL 1 1.179 5.515 2.968 1.00 0.00 H HETATM 148 H44 UNL 1 0.117 6.178 1.743 1.00 0.00 H HETATM 149 H45 UNL 1 2.925 6.296 2.079 1.00 0.00 H HETATM 150 H46 UNL 1 2.163 5.158 -0.504 1.00 0.00 H HETATM 151 H47 UNL 1 3.844 4.606 -0.991 1.00 0.00 H HETATM 152 H48 UNL 1 5.035 0.970 -2.164 1.00 0.00 H HETATM 153 H49 UNL 1 3.090 0.324 -0.973 1.00 0.00 H HETATM 154 H50 UNL 1 3.594 1.139 0.552 1.00 0.00 H HETATM 155 H51 UNL 1 4.241 -0.938 0.779 1.00 0.00 H HETATM 156 H52 UNL 1 6.109 1.329 0.539 1.00 0.00 H HETATM 157 H53 UNL 1 7.703 0.390 0.755 1.00 0.00 H HETATM 158 H54 UNL 1 11.105 1.405 -1.022 1.00 0.00 H HETATM 159 H55 UNL 1 8.719 1.040 -2.908 1.00 0.00 H HETATM 160 H56 UNL 1 9.709 2.470 -2.610 1.00 0.00 H HETATM 161 H57 UNL 1 10.356 0.318 -4.194 1.00 0.00 H HETATM 162 H58 UNL 1 10.982 -0.846 -2.355 1.00 0.00 H HETATM 163 H59 UNL 1 12.553 -1.437 -2.096 1.00 0.00 H HETATM 164 H60 UNL 1 14.614 -3.030 -1.664 1.00 0.00 H HETATM 165 H61 UNL 1 14.396 -3.876 1.284 1.00 0.00 H HETATM 166 H62 UNL 1 13.738 -4.814 -0.057 1.00 0.00 H HETATM 167 H63 UNL 1 15.757 -5.643 0.541 1.00 0.00 H HETATM 168 H64 UNL 1 14.962 -1.322 0.876 1.00 0.00 H HETATM 169 H65 UNL 1 16.541 -1.169 1.737 1.00 0.00 H HETATM 170 H66 UNL 1 20.273 -0.992 0.447 1.00 0.00 H HETATM 171 H67 UNL 1 20.071 -0.975 -1.952 1.00 0.00 H HETATM 172 H68 UNL 1 18.283 -0.767 -1.886 1.00 0.00 H HETATM 173 H69 UNL 1 18.581 1.306 -1.309 1.00 0.00 H HETATM 174 H70 UNL 1 18.602 -3.103 -0.956 1.00 0.00 H HETATM 175 H71 UNL 1 21.180 -2.358 -0.672 1.00 0.00 H HETATM 176 H72 UNL 1 19.942 -3.420 1.793 1.00 0.00 H HETATM 177 H73 UNL 1 19.195 -5.420 1.585 1.00 0.00 H HETATM 178 H74 UNL 1 17.098 -3.608 2.129 1.00 0.00 H HETATM 179 H75 UNL 1 17.485 -2.347 3.830 1.00 0.00 H HETATM 180 H76 UNL 1 18.980 -3.142 3.597 1.00 0.00 H HETATM 181 H77 UNL 1 15.420 -1.127 -2.075 1.00 0.00 H HETATM 182 H78 UNL 1 16.198 1.015 -1.476 1.00 0.00 H HETATM 183 H79 UNL 1 13.754 0.439 -0.072 1.00 0.00 H HETATM 184 H80 UNL 1 14.127 1.568 -2.027 1.00 0.00 H HETATM 185 H81 UNL 1 13.823 0.149 -2.974 1.00 0.00 H HETATM 186 H82 UNL 1 9.754 -2.224 -0.241 1.00 0.00 H HETATM 187 H83 UNL 1 8.349 -2.753 -2.203 1.00 0.00 H HETATM 188 H84 UNL 1 7.454 -1.046 -1.764 1.00 0.00 H HETATM 189 H85 UNL 1 8.078 -2.579 0.451 1.00 0.00 H HETATM 190 H86 UNL 1 7.097 -1.276 0.939 1.00 0.00 H HETATM 191 H87 UNL 1 6.560 3.859 -1.066 1.00 0.00 H HETATM 192 H88 UNL 1 7.011 2.807 1.583 1.00 0.00 H HETATM 193 H89 UNL 1 4.769 3.050 1.304 1.00 0.00 H HETATM 194 H90 UNL 1 4.748 5.719 0.291 1.00 0.00 H HETATM 195 H91 UNL 1 6.220 5.292 0.976 1.00 0.00 H HETATM 196 H92 UNL 1 0.623 2.751 -1.344 1.00 0.00 H HETATM 197 H93 UNL 1 1.432 3.927 -3.032 1.00 0.00 H HETATM 198 H94 UNL 1 -0.390 5.406 -0.288 1.00 0.00 H HETATM 199 H95 UNL 1 -1.285 4.073 -2.527 1.00 0.00 H HETATM 200 H96 UNL 1 -1.798 5.509 -1.879 1.00 0.00 H HETATM 201 H97 UNL 1 -3.895 2.557 2.623 1.00 0.00 H HETATM 202 H98 UNL 1 -2.071 1.749 3.440 1.00 0.00 H HETATM 203 H99 UNL 1 -4.084 -0.016 0.980 1.00 0.00 H HETATM 204 HA0 UNL 1 -3.957 -0.609 3.168 1.00 0.00 H HETATM 205 HA1 UNL 1 -4.994 0.665 3.686 1.00 0.00 H HETATM 206 HA2 UNL 1 -8.417 1.502 -1.081 1.00 0.00 H HETATM 207 HA3 UNL 1 -9.355 2.790 1.239 1.00 0.00 H CONECT 1 2 105 106 107 CONECT 2 3 CONECT 3 4 4 5 CONECT 5 6 108 CONECT 6 7 103 109 CONECT 7 8 31 110 CONECT 8 9 CONECT 9 10 29 111 CONECT 10 11 13 112 CONECT 11 12 113 114 CONECT 12 115 CONECT 13 14 CONECT 14 15 27 116 CONECT 15 16 CONECT 16 17 25 117 CONECT 17 18 20 118 CONECT 18 19 119 120 CONECT 19 121 CONECT 20 21 CONECT 21 22 23 122 CONECT 22 123 CONECT 23 24 25 124 CONECT 24 125 126 CONECT 25 26 127 CONECT 26 128 CONECT 27 28 29 129 CONECT 28 130 131 CONECT 29 30 132 CONECT 30 133 CONECT 31 32 CONECT 32 33 35 134 CONECT 33 34 135 136 CONECT 34 137 CONECT 35 36 103 138 CONECT 36 37 CONECT 37 38 101 139 CONECT 38 39 CONECT 39 40 42 140 CONECT 40 41 141 142 CONECT 41 143 CONECT 42 43 99 144 CONECT 43 44 CONECT 44 45 97 145 CONECT 45 46 CONECT 46 47 49 146 CONECT 47 48 147 148 CONECT 48 149 CONECT 49 50 95 150 CONECT 50 51 CONECT 51 52 93 151 CONECT 52 53 CONECT 53 54 56 152 CONECT 54 55 153 154 CONECT 55 155 CONECT 56 57 91 156 CONECT 57 58 CONECT 58 59 89 157 CONECT 59 60 CONECT 60 61 63 158 CONECT 61 62 159 160 CONECT 62 161 CONECT 63 64 87 162 CONECT 64 65 CONECT 65 66 85 163 CONECT 66 67 CONECT 67 68 70 164 CONECT 68 69 165 166 CONECT 69 167 CONECT 70 71 83 168 CONECT 71 72 CONECT 72 73 81 169 CONECT 73 74 CONECT 74 75 77 170 CONECT 75 76 171 172 CONECT 76 173 CONECT 77 78 79 174 CONECT 78 175 CONECT 79 80 81 176 CONECT 80 177 CONECT 81 82 178 CONECT 82 179 180 CONECT 83 84 85 181 CONECT 84 182 CONECT 85 86 183 CONECT 86 184 185 CONECT 87 88 89 186 CONECT 88 187 CONECT 89 90 188 CONECT 90 189 190 CONECT 91 92 93 191 CONECT 92 192 CONECT 93 94 193 CONECT 94 194 195 CONECT 95 96 97 196 CONECT 96 197 CONECT 97 98 198 CONECT 98 199 200 CONECT 99 100 101 201 CONECT 100 202 CONECT 101 102 203 CONECT 102 204 205 CONECT 103 104 206 CONECT 104 207 END SMILES for NP0000861 (Chitosan)COC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7N)[C@H](O)[C@H]6N)[C@H](O)[C@H]5N)[C@H](O)[C@H]4N)[C@H](O)[C@H]3N)[C@H](O)[C@H]2N)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](N)[C@H](O[C@H]2[C@H](O)[C@@H](N)[C@H](O)O[C@@H]2CO)O[C@@H]1CO INCHI for NP0000861 (Chitosan)InChI=1S/C56H103N9O39/c1-87-56(86)65-28-38(84)46(19(10-74)96-55(28)104-45-18(9-73)95-49(27(64)37(45)83)97-39-12(3-67)88-47(85)20(57)31(39)77)103-54-26(63)36(82)44(17(8-72)94-54)102-53-25(62)35(81)43(16(7-71)93-53)101-52-24(61)34(80)42(15(6-70)92-52)100-51-23(60)33(79)41(14(5-69)91-51)99-50-22(59)32(78)40(13(4-68)90-50)98-48-21(58)30(76)29(75)11(2-66)89-48/h11-55,66-85H,2-10,57-64H2,1H3,(H,65,86)/t11-,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-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+/m1/s1 3D Structure for NP0000861 (Chitosan) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C56H103N9O39 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1526.4539 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1525.63531 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | methyl N-[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-3-amino-5-{[(2S,3R,4R,5S,6R)-3-amino-5-{[(2S,3R,4R,5S,6R)-3-amino-5-{[(2S,3R,4R,5S,6R)-3-amino-5-{[(2S,3R,4R,5S,6R)-3-amino-5-{[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6S)-5-amino-6-{[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | chitosan | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 9012-76-4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7N)[C@H](O)[C@H]6N)[C@H](O)[C@H]5N)[C@H](O)[C@H]4N)[C@H](O)[C@H]3N)[C@H](O)[C@H]2N)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](N)[C@H](O[C@H]2[C@H](O)[C@@H](N)[C@H](O)O[C@@H]2CO)O[C@@H]1CO | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H103N9O39/c1-87-56(86)65-28-38(84)46(19(10-74)96-55(28)104-45-18(9-73)95-49(27(64)37(45)83)97-39-12(3-67)88-47(85)20(57)31(39)77)103-54-26(63)36(82)44(17(8-72)94-54)102-53-25(62)35(81)43(16(7-71)93-53)101-52-24(61)34(80)42(15(6-70)92-52)100-51-23(60)33(79)41(14(5-69)91-51)99-50-22(59)32(78)40(13(4-68)90-50)98-48-21(58)30(76)29(75)11(2-66)89-48/h11-55,66-85H,2-10,57-64H2,1H3,(H,65,86)/t11-,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-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FLASNYPZGWUPSU-SICDJOISSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligosaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0003404 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB015634 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 64870 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | C00734 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Chitosan | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 71853 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | rw1228111 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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