Showing NP-Card for lotoideside A (NP0031036)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 22:13:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:59:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0031036 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | lotoideside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | lotoideside A is found in Glinus lotoides. lotoideside A was first documented in 2005 (Biswas, T., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0031036 (lotoideside A)
Mrv1652306202100143D
161169 0 0 0 0 999 V2000
-1.7029 -7.2995 -3.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4353 -8.3631 -2.5286 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1901 -8.0139 -1.3571 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9644 -8.9160 -0.2780 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7538 -8.5501 0.8602 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4160 -7.2504 1.3800 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4902 -6.2177 0.9620 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0467 -4.9037 1.3306 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7592 -3.8588 0.6531 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2398 -2.8680 1.7051 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0964 -2.2080 2.4708 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8631 -1.7679 1.6028 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7173 -2.7682 1.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2792 -1.7555 0.0787 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1712 -1.1071 -0.8216 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6323 -1.0742 -2.1842 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6650 -0.6483 -3.1556 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6528 0.7762 -3.2474 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3024 1.2553 -4.1947 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0233 0.7653 -5.6030 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9852 1.1789 -6.5247 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1249 -0.7593 -5.6054 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5705 -1.2010 -6.8981 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8605 0.3272 -0.3461 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4529 0.4834 1.1405 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.9156 1.2792 4.0280 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0064 2.1060 3.1146 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3517 3.5257 3.6642 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8845 4.4138 3.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1855 3.4936 4.9614 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.9570 5.3665 3.5085 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3193 5.9992 3.0495 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4147 4.9279 2.8958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7582 7.0704 4.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0488 6.6161 1.7711 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1031 7.3703 1.1565 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9694 8.7392 1.5386 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9932 9.5710 0.9578 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8026 10.9857 1.5133 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8388 10.9426 2.9427 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9026 9.5513 -0.5718 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9574 10.3120 -1.1615 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9844 8.1079 -1.0718 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7750 8.0937 -2.4930 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9487 7.2283 -0.3736 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1450 5.8743 -0.8137 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3981 4.1612 2.7080 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8172 4.3317 1.3027 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7645 4.9369 0.4287 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4742 2.9456 0.7176 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4633 2.0572 1.6037 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8927 2.6697 1.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8931 -3.1388 -0.4489 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8942 -2.8452 -1.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8158 -4.0860 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7614 -6.5196 1.5514 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7417 -6.5396 2.9828 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7515 -7.5750 3.5160 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2244 -8.8886 3.1874 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3555 -7.3450 2.9169 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7519 -6.1762 3.4850 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3887 -10.3460 -0.6595 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1088 -11.2797 0.3957 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6391 -10.7865 -1.9120 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1198 -12.0641 -2.3590 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8179 -9.7634 -3.0345 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.1514 -7.5000 -4.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0944 -1.0626 0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3151 -0.2789 2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7408 0.5266 0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4210 0.2459 1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8355 -0.6403 4.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1488 -0.7013 3.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9070 1.7340 4.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5090 1.2584 5.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9719 1.5851 3.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3532 4.8147 3.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6339 5.2900 4.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6452 3.8710 4.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8965 2.6576 4.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5018 5.5426 5.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9777 4.6300 5.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2057 6.1677 3.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2529 4.3228 1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4704 4.2620 3.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4073 5.3773 2.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9199 6.6566 5.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0085 7.8665 4.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6981 7.5485 3.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0836 6.9895 1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9698 9.2030 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5880 11.6653 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8284 11.3953 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2131 10.2366 3.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9558 9.9954 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9258 10.0983 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9952 7.7086 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6689 7.1479 -2.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9401 7.5209 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3946 5.3473 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2372 3.4559 2.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0609 4.9819 1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9467 5.8047 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4268 2.4456 0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0340 3.0844 -0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8874 3.7585 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3350 2.4472 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6040 2.3351 2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3998 -3.7644 -1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4183 -2.4443 -2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6696 -2.1374 -1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2738 -4.9891 -1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2468 -3.6294 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0935 -4.4027 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7568 -6.7944 3.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5141 -5.5388 3.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7122 -7.5046 4.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3445 -8.8998 2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1167 -5.3941 3.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 5 1 0 0 0 0
68 69 1 0 0 0 0
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51 52 1 0 0 0 0
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17 16 1 0 0 0 0
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42 41 1 0 0 0 0
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68156 1 6 0 0 0
69157 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
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2 77 1 1 0 0 0
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44126 1 6 0 0 0
46129 1 0 0 0 0
M END
3D MOL for NP0031036 (lotoideside A)
RDKit 3D
161169 0 0 0 0 0 0 0 0999 V2000
-1.7029 -7.2995 -3.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4353 -8.3631 -2.5286 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1901 -8.0139 -1.3571 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9644 -8.9160 -0.2780 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7538 -8.5501 0.8602 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4160 -7.2504 1.3800 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4902 -6.2177 0.9620 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0467 -4.9037 1.3306 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7592 -3.8588 0.6531 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2398 -2.8680 1.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0964 -2.2080 2.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8631 -1.7679 1.6028 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7173 -2.7682 1.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2792 -1.7555 0.0787 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1712 -1.1071 -0.8216 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6323 -1.0742 -2.1842 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6650 -0.6483 -3.1556 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6528 0.7762 -3.2474 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3024 1.2553 -4.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0233 0.7653 -5.6030 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9852 1.1789 -6.5247 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1249 -0.7593 -5.6054 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5705 -1.2010 -6.8981 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0848 -1.2405 -4.5185 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.8605 0.3272 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4529 0.4834 1.1405 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9893 -0.1096 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4701 -0.2945 2.0530 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0809 -0.1686 3.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9156 1.2792 4.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0064 2.1060 3.1146 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3517 3.5257 3.6642 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8845 4.4138 3.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1855 3.4936 4.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9725 4.8158 4.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9570 5.3665 3.5085 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.4147 4.9279 2.8958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7582 7.0704 4.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0488 6.6161 1.7711 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1031 7.3703 1.1565 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9694 8.7392 1.5386 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9932 9.5710 0.9578 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8026 10.9857 1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8388 10.9426 2.9427 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9026 9.5513 -0.5718 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9574 10.3120 -1.1615 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9844 8.1079 -1.0718 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7750 8.0937 -2.4930 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.4073 5.3773 2.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9199 6.6566 5.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0085 7.8665 4.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6981 7.5485 3.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0836 6.9895 1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9698 9.2030 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5880 11.6653 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8284 11.3953 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
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46129 1 0
M END
3D SDF for NP0031036 (lotoideside A)
Mrv1652306202100143D
161169 0 0 0 0 999 V2000
-1.7029 -7.2995 -3.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4353 -8.3631 -2.5286 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.4160 -7.2504 1.3800 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4902 -6.2177 0.9620 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0467 -4.9037 1.3306 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7592 -3.8588 0.6531 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2398 -2.8680 1.7051 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0964 -2.2080 2.4708 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8631 -1.7679 1.6028 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7173 -2.7682 1.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2792 -1.7555 0.0787 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1712 -1.1071 -0.8216 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6323 -1.0742 -2.1842 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6528 0.7762 -3.2474 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3024 1.2553 -4.1947 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0233 0.7653 -5.6030 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9852 1.1789 -6.5247 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.1855 3.4936 4.9614 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.9570 5.3665 3.5085 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3193 5.9992 3.0495 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4147 4.9279 2.8958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7582 7.0704 4.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0488 6.6161 1.7711 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1031 7.3703 1.1565 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9694 8.7392 1.5386 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9932 9.5710 0.9578 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8026 10.9857 1.5133 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8388 10.9426 2.9427 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9026 9.5513 -0.5718 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9574 10.3120 -1.1615 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9844 8.1079 -1.0718 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.9487 7.2283 -0.3736 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1450 5.8743 -0.8137 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3981 4.1612 2.7080 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.0944 -1.0626 0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9777 4.6300 5.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.4073 5.3773 2.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.0836 6.9895 1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9698 9.2030 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5880 11.6653 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8284 11.3953 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2131 10.2366 3.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9558 9.9954 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9467 5.8047 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4268 2.4456 0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0340 3.0844 -0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8874 3.7585 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3350 2.4472 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6040 2.3351 2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3998 -3.7644 -1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4183 -2.4443 -2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6696 -2.1374 -1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2738 -4.9891 -1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2468 -3.6294 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0935 -4.4027 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7568 -6.7944 3.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5141 -5.5388 3.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7122 -7.5046 4.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3445 -8.8998 2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7201 -8.1970 3.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1167 -5.3941 3.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4707 -10.3920 -0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5341 -10.9141 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5736 -10.9321 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1354 -12.6261 -1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8614 -9.7748 -3.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2082 -11.0925 -4.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
66 67 1 0 0 0 0
6 5 1 0 0 0 0
10 11 1 0 0 0 0
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59 14 1 0 0 0 0
12 11 1 0 0 0 0
12 14 1 0 0 0 0
4 5 1 0 0 0 0
68 69 1 0 0 0 0
7 8 1 0 0 0 0
12 29 1 0 0 0 0
14 15 1 0 0 0 0
15 26 1 0 0 0 0
26 27 1 0 0 0 0
29 27 1 0 0 0 0
4 68 1 0 0 0 0
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70 72 1 0 0 0 0
29 30 1 0 0 0 0
27 57 1 0 0 0 0
32 31 1 0 0 0 0
31 30 1 0 0 0 0
32 57 1 0 0 0 0
72 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
72 73 1 0 0 0 0
32 33 1 0 0 0 0
57 56 1 0 0 0 0
56 54 1 0 0 0 0
54 53 1 0 0 0 0
17 24 1 0 0 0 0
12 13 1 6 0 0 0
24 22 1 0 0 0 0
27 28 1 6 0 0 0
22 20 1 0 0 0 0
32110 1 6 0 0 0
20 19 1 0 0 0 0
53136 1 6 0 0 0
19 18 1 0 0 0 0
37 38 1 0 0 0 0
18 17 1 0 0 0 0
54 55 1 0 0 0 0
9 8 1 0 0 0 0
59 60 1 6 0 0 0
20 21 1 0 0 0 0
59 61 1 0 0 0 0
15 16 1 0 0 0 0
22 23 1 0 0 0 0
57 58 1 1 0 0 0
24 25 1 0 0 0 0
33 34 1 1 0 0 0
70 71 1 0 0 0 0
38 39 1 0 0 0 0
37 36 1 0 0 0 0
38 40 1 0 0 0 0
7 6 1 0 0 0 0
38 41 1 6 0 0 0
6 66 1 0 0 0 0
66 64 1 0 0 0 0
64 63 1 0 0 0 0
63 62 1 0 0 0 0
35 33 1 0 0 0 0
33 53 1 0 0 0 0
53 37 1 0 0 0 0
36 35 1 0 0 0 0
10 9 1 0 0 0 0
62 7 1 0 0 0 0
42 51 1 0 0 0 0
51 49 1 0 0 0 0
49 47 1 0 0 0 0
47 44 1 0 0 0 0
44 43 1 0 0 0 0
43 42 1 0 0 0 0
47 48 1 0 0 0 0
49 50 1 0 0 0 0
51 52 1 0 0 0 0
64 65 1 0 0 0 0
45 46 1 0 0 0 0
2 1 1 0 0 0 0
17 16 1 0 0 0 0
44 45 1 0 0 0 0
42 41 1 0 0 0 0
4 78 1 1 0 0 0
72160 1 6 0 0 0
73161 1 0 0 0 0
70158 1 1 0 0 0
71159 1 0 0 0 0
68156 1 6 0 0 0
69157 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
2 77 1 1 0 0 0
7 80 1 6 0 0 0
64152 1 1 0 0 0
65153 1 0 0 0 0
66154 1 6 0 0 0
67155 1 0 0 0 0
6 79 1 6 0 0 0
63150 1 0 0 0 0
63151 1 0 0 0 0
17 91 1 1 0 0 0
20 94 1 6 0 0 0
21 95 1 0 0 0 0
22 96 1 1 0 0 0
23 97 1 0 0 0 0
24 98 1 6 0 0 0
25 99 1 0 0 0 0
19 92 1 0 0 0 0
19 93 1 0 0 0 0
37118 1 1 0 0 0
36116 1 0 0 0 0
36117 1 0 0 0 0
35114 1 0 0 0 0
35115 1 0 0 0 0
10 82 1 0 0 0 0
10 83 1 0 0 0 0
9 81 1 6 0 0 0
11 84 1 0 0 0 0
11 85 1 0 0 0 0
14 89 1 1 0 0 0
15 90 1 6 0 0 0
26100 1 0 0 0 0
26101 1 0 0 0 0
29105 1 1 0 0 0
31108 1 0 0 0 0
31109 1 0 0 0 0
30106 1 0 0 0 0
30107 1 0 0 0 0
56139 1 0 0 0 0
56140 1 0 0 0 0
54137 1 1 0 0 0
13 86 1 0 0 0 0
13 87 1 0 0 0 0
13 88 1 0 0 0 0
28102 1 0 0 0 0
28103 1 0 0 0 0
28104 1 0 0 0 0
55138 1 0 0 0 0
60144 1 0 0 0 0
60145 1 0 0 0 0
60146 1 0 0 0 0
61147 1 0 0 0 0
61148 1 0 0 0 0
61149 1 0 0 0 0
58141 1 0 0 0 0
58142 1 0 0 0 0
58143 1 0 0 0 0
34111 1 0 0 0 0
34112 1 0 0 0 0
34113 1 0 0 0 0
39119 1 0 0 0 0
39120 1 0 0 0 0
39121 1 0 0 0 0
40122 1 0 0 0 0
40123 1 0 0 0 0
40124 1 0 0 0 0
42125 1 1 0 0 0
47130 1 1 0 0 0
48131 1 0 0 0 0
49132 1 6 0 0 0
50133 1 0 0 0 0
51134 1 6 0 0 0
52135 1 0 0 0 0
45127 1 0 0 0 0
45128 1 0 0 0 0
44126 1 6 0 0 0
46129 1 0 0 0 0
M END
> <DATABASE_ID>
NP0031036
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]2([H])[C@@]([H])(O[H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]5([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])[C@@]([H])(O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])[C@@]23C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C52H88O21/c1-21-32(57)36(61)39(64)44(68-21)72-41-34(59)25(56)20-67-46(41)71-30-13-15-50(7)29-11-10-28-49(6)14-12-22(48(4,5)73-45-40(65)37(62)35(60)27(18-53)70-45)31(49)23(54)16-51(28,8)52(29,9)17-26(42(50)47(30,2)3)69-43-38(63)33(58)24(55)19-66-43/h21-46,53-65H,10-20H2,1-9H3/t21-,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+,49-,50-,51-,52-/m1/s1
> <INCHI_KEY>
KKHKBYSVIUUTBW-RRHFRSNCSA-N
> <FORMULA>
C52H88O21
> <MOLECULAR_WEIGHT>
1049.255
> <EXACT_MASS>
1048.581809854
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
161
> <JCHEM_AVERAGE_POLARIZABILITY>
113.96130796626511
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R)-4,5-dihydroxy-2-{[(1R,2R,4S,5S,6R,9R,10R,13R,14R,17S,19R,20S)-4-hydroxy-1,2,9,14,18,18-hexamethyl-6-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-20-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.06
> <JCHEM_LOGP>
-0.9907609890000004
> <ALOGPS_LOGS>
-3.16
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.190596526676924
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.753827293939148
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377767512428
> <JCHEM_POLAR_SURFACE_AREA>
336.83000000000004
> <JCHEM_REFRACTIVITY>
252.2594000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.31e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R)-4,5-dihydroxy-2-{[(1R,2R,4S,5S,6R,9R,10R,13R,14R,17S,19R,20S)-4-hydroxy-1,2,9,14,18,18-hexamethyl-6-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-20-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0031036 (lotoideside A)
RDKit 3D
161169 0 0 0 0 0 0 0 0999 V2000
-1.7029 -7.2995 -3.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4353 -8.3631 -2.5286 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1901 -8.0139 -1.3571 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9644 -8.9160 -0.2780 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7538 -8.5501 0.8602 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4160 -7.2504 1.3800 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4902 -6.2177 0.9620 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0467 -4.9037 1.3306 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7592 -3.8588 0.6531 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2398 -2.8680 1.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0964 -2.2080 2.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8631 -1.7679 1.6028 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7173 -2.7682 1.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2792 -1.7555 0.0787 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1712 -1.1071 -0.8216 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6323 -1.0742 -2.1842 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6650 -0.6483 -3.1556 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6528 0.7762 -3.2474 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3024 1.2553 -4.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0233 0.7653 -5.6030 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9852 1.1789 -6.5247 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1249 -0.7593 -5.6054 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5705 -1.2010 -6.8981 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0848 -1.2405 -4.5185 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0714 -2.6768 -4.5125 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8605 0.3272 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4529 0.4834 1.1405 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9893 -0.1096 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4701 -0.2945 2.0530 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0809 -0.1686 3.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9156 1.2792 4.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0064 2.1060 3.1146 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3517 3.5257 3.6642 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8845 4.4138 3.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1855 3.4936 4.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9725 4.8158 4.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9570 5.3665 3.5085 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3193 5.9992 3.0495 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4147 4.9279 2.8958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7582 7.0704 4.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0488 6.6161 1.7711 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1031 7.3703 1.1565 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9694 8.7392 1.5386 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9932 9.5710 0.9578 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8026 10.9857 1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8388 10.9426 2.9427 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9026 9.5513 -0.5718 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9574 10.3120 -1.1615 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9844 8.1079 -1.0718 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7750 8.0937 -2.4930 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9487 7.2283 -0.3736 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1450 5.8743 -0.8137 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3981 4.1612 2.7080 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8172 4.3317 1.3027 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7645 4.9369 0.4287 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4742 2.9456 0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4633 2.0572 1.6037 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8927 2.6697 1.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8931 -3.1388 -0.4489 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8942 -2.8452 -1.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8158 -4.0860 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7614 -6.5196 1.5514 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7417 -6.5396 2.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7515 -7.5750 3.5160 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2244 -8.8886 3.1874 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3555 -7.3450 2.9169 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7519 -6.1762 3.4850 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3887 -10.3460 -0.6595 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1088 -11.2797 0.3957 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6391 -10.7865 -1.9120 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1198 -12.0641 -2.3590 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8179 -9.7634 -3.0345 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0049 -10.1469 -4.1455 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1514 -7.5000 -4.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7717 -7.2393 -3.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4049 -6.3125 -3.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3651 -8.3279 -2.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9074 -8.9014 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4337 -6.9185 1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6317 -6.2731 -0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6617 -4.2879 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8594 -2.0961 1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8866 -3.3763 2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5440 -1.3478 2.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7687 -2.8795 3.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0798 -2.7304 1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2683 -2.6198 2.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0622 -3.8011 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1210 -1.0459 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2707 -1.7267 -0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3247 -1.0278 -2.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2869 2.3504 -4.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3123 0.9554 -3.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9738 1.1971 -5.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7790 0.7075 -7.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8673 -1.2075 -5.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7750 -2.1515 -6.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1102 -0.9401 -4.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6924 -2.9333 -3.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0517 0.7433 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7394 0.9269 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0944 -1.0626 0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3151 -0.2789 2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7408 0.5266 0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4210 0.2459 1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8355 -0.6403 4.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1488 -0.7013 3.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9070 1.7340 4.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5090 1.2584 5.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9719 1.5851 3.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3532 4.8147 3.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6339 5.2900 4.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6452 3.8710 4.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5759 3.3866 5.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8965 2.6576 4.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5018 5.5426 5.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9777 4.6300 5.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2057 6.1677 3.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2529 4.3228 1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4704 4.2620 3.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4073 5.3773 2.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9199 6.6566 5.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0085 7.8665 4.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6981 7.5485 3.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0836 6.9895 1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9698 9.2030 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5880 11.6653 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8284 11.3953 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2131 10.2366 3.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9558 9.9954 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9258 10.0983 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9952 7.7086 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6689 7.1479 -2.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9401 7.5209 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3946 5.3473 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2372 3.4559 2.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0609 4.9819 1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9467 5.8047 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4268 2.4456 0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0340 3.0844 -0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8874 3.7585 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3350 2.4472 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6040 2.3351 2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3998 -3.7644 -1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7568 -6.7944 3.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5141 -5.5388 3.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7122 -7.5046 4.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3445 -8.8998 2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7201 -8.1970 3.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1167 -5.3941 3.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4707 -10.3920 -0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5341 -10.9141 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5736 -10.9321 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1354 -12.6261 -1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8614 -9.7748 -3.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2082 -11.0925 -4.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
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51134 1 6
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45127 1 0
45128 1 0
44126 1 6
46129 1 0
M END
PDB for NP0031036 (lotoideside A)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -1.703 -7.300 -3.588 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.435 -8.363 -2.529 0.00 0.00 C+0 HETATM 3 O UNK 0 -2.190 -8.014 -1.357 0.00 0.00 O+0 HETATM 4 C UNK 0 -1.964 -8.916 -0.278 0.00 0.00 C+0 HETATM 5 O UNK 0 -2.754 -8.550 0.860 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.416 -7.250 1.380 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.490 -6.218 0.962 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.047 -4.904 1.331 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.759 -3.859 0.653 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.240 -2.868 1.705 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.096 -2.208 2.471 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.863 -1.768 1.603 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.717 -2.768 1.884 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.279 -1.756 0.079 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.171 -1.107 -0.822 0.00 0.00 C+0 HETATM 16 O UNK 0 -1.632 -1.074 -2.184 0.00 0.00 O+0 HETATM 17 C UNK 0 -0.665 -0.648 -3.156 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.653 0.776 -3.247 0.00 0.00 O+0 HETATM 19 C UNK 0 0.302 1.255 -4.195 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.023 0.765 -5.603 0.00 0.00 C+0 HETATM 21 O UNK 0 0.985 1.179 -6.525 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.125 -0.759 -5.605 0.00 0.00 C+0 HETATM 23 O UNK 0 -0.571 -1.201 -6.898 0.00 0.00 O+0 HETATM 24 C UNK 0 -1.085 -1.240 -4.519 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.071 -2.677 -4.513 0.00 0.00 O+0 HETATM 26 C UNK 0 -0.861 0.327 -0.346 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.453 0.483 1.141 0.00 0.00 C+0 HETATM 28 C UNK 0 0.989 -0.110 1.254 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.470 -0.295 2.053 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.081 -0.169 3.552 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.916 1.279 4.028 0.00 0.00 C+0 HETATM 32 C UNK 0 0.006 2.106 3.115 0.00 0.00 C+0 HETATM 33 C UNK 0 0.352 3.526 3.664 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.885 4.414 3.951 0.00 0.00 C+0 HETATM 35 C UNK 0 1.186 3.494 4.961 0.00 0.00 C+0 HETATM 36 C UNK 0 1.972 4.816 4.964 0.00 0.00 C+0 HETATM 37 C UNK 0 1.957 5.367 3.509 0.00 0.00 C+0 HETATM 38 C UNK 0 3.319 5.999 3.050 0.00 0.00 C+0 HETATM 39 C UNK 0 4.415 4.928 2.896 0.00 0.00 C+0 HETATM 40 C UNK 0 3.758 7.070 4.067 0.00 0.00 C+0 HETATM 41 O UNK 0 3.049 6.616 1.771 0.00 0.00 O+0 HETATM 42 C UNK 0 4.103 7.370 1.157 0.00 0.00 C+0 HETATM 43 O UNK 0 3.969 8.739 1.539 0.00 0.00 O+0 HETATM 44 C UNK 0 4.993 9.571 0.958 0.00 0.00 C+0 HETATM 45 C UNK 0 4.803 10.986 1.513 0.00 0.00 C+0 HETATM 46 O UNK 0 4.839 10.943 2.943 0.00 0.00 O+0 HETATM 47 C UNK 0 4.903 9.551 -0.572 0.00 0.00 C+0 HETATM 48 O UNK 0 5.957 10.312 -1.161 0.00 0.00 O+0 HETATM 49 C UNK 0 4.984 8.108 -1.072 0.00 0.00 C+0 HETATM 50 O UNK 0 4.775 8.094 -2.493 0.00 0.00 O+0 HETATM 51 C UNK 0 3.949 7.228 -0.374 0.00 0.00 C+0 HETATM 52 O UNK 0 4.145 5.874 -0.814 0.00 0.00 O+0 HETATM 53 C UNK 0 1.398 4.161 2.708 0.00 0.00 C+0 HETATM 54 C UNK 0 0.817 4.332 1.303 0.00 0.00 C+0 HETATM 55 O UNK 0 1.765 4.937 0.429 0.00 0.00 O+0 HETATM 56 C UNK 0 0.474 2.946 0.718 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.463 2.057 1.604 0.00 0.00 C+0 HETATM 58 C UNK 0 -1.893 2.670 1.436 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.893 -3.139 -0.449 0.00 0.00 C+0 HETATM 60 C UNK 0 -3.894 -2.845 -1.608 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.816 -4.086 -1.014 0.00 0.00 C+0 HETATM 62 O UNK 0 -4.761 -6.520 1.551 0.00 0.00 O+0 HETATM 63 C UNK 0 -4.742 -6.540 2.983 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.752 -7.575 3.516 0.00 0.00 C+0 HETATM 65 O UNK 0 -4.224 -8.889 3.187 0.00 0.00 O+0 HETATM 66 C UNK 0 -2.356 -7.345 2.917 0.00 0.00 C+0 HETATM 67 O UNK 0 -1.752 -6.176 3.485 0.00 0.00 O+0 HETATM 68 C UNK 0 -2.389 -10.346 -0.660 0.00 0.00 C+0 HETATM 69 O UNK 0 -2.109 -11.280 0.396 0.00 0.00 O+0 HETATM 70 C UNK 0 -1.639 -10.787 -1.912 0.00 0.00 C+0 HETATM 71 O UNK 0 -2.120 -12.064 -2.359 0.00 0.00 O+0 HETATM 72 C UNK 0 -1.818 -9.763 -3.034 0.00 0.00 C+0 HETATM 73 O UNK 0 -1.005 -10.147 -4.146 0.00 0.00 O+0 HETATM 74 H UNK 0 -1.151 -7.500 -4.512 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.772 -7.239 -3.821 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.405 -6.313 -3.221 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.365 -8.328 -2.285 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.907 -8.901 0.020 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.434 -6.918 1.018 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.632 -6.273 -0.122 0.00 0.00 H+0 HETATM 81 H UNK 0 -4.662 -4.288 0.198 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.859 -2.096 1.232 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.887 -3.376 2.430 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.544 -1.348 2.984 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.769 -2.880 3.276 0.00 0.00 H+0 HETATM 86 H UNK 0 0.080 -2.730 1.144 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.268 -2.620 2.869 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.062 -3.801 1.885 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.121 -1.046 0.018 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.271 -1.727 -0.796 0.00 0.00 H+0 HETATM 91 H UNK 0 0.325 -1.028 -2.869 0.00 0.00 H+0 HETATM 92 H UNK 0 0.287 2.350 -4.170 0.00 0.00 H+0 HETATM 93 H UNK 0 1.312 0.955 -3.888 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.974 1.197 -5.939 0.00 0.00 H+0 HETATM 95 H UNK 0 0.779 0.708 -7.357 0.00 0.00 H+0 HETATM 96 H UNK 0 0.867 -1.208 -5.468 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.775 -2.151 -6.785 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.110 -0.940 -4.768 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.692 -2.933 -3.805 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.052 0.743 -0.956 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.739 0.927 -0.592 0.00 0.00 H+0 HETATM 102 H UNK 0 1.094 -1.063 0.738 0.00 0.00 H+0 HETATM 103 H UNK 0 1.315 -0.279 2.282 0.00 0.00 H+0 HETATM 104 H UNK 0 1.741 0.527 0.784 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.421 0.246 1.956 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.835 -0.640 4.190 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.149 -0.701 3.761 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.907 1.734 4.112 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.509 1.258 5.046 0.00 0.00 H+0 HETATM 110 H UNK 0 0.972 1.585 3.145 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.353 4.815 3.056 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.634 5.290 4.560 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.645 3.871 4.520 0.00 0.00 H+0 HETATM 114 H UNK 0 0.576 3.387 5.865 0.00 0.00 H+0 HETATM 115 H UNK 0 1.897 2.658 4.950 0.00 0.00 H+0 HETATM 116 H UNK 0 1.502 5.543 5.637 0.00 0.00 H+0 HETATM 117 H UNK 0 2.978 4.630 5.353 0.00 0.00 H+0 HETATM 118 H UNK 0 1.206 6.168 3.452 0.00 0.00 H+0 HETATM 119 H UNK 0 4.253 4.323 1.997 0.00 0.00 H+0 HETATM 120 H UNK 0 4.470 4.262 3.761 0.00 0.00 H+0 HETATM 121 H UNK 0 5.407 5.377 2.786 0.00 0.00 H+0 HETATM 122 H UNK 0 3.920 6.657 5.067 0.00 0.00 H+0 HETATM 123 H UNK 0 3.009 7.867 4.137 0.00 0.00 H+0 HETATM 124 H UNK 0 4.698 7.548 3.772 0.00 0.00 H+0 HETATM 125 H UNK 0 5.084 6.989 1.459 0.00 0.00 H+0 HETATM 126 H UNK 0 5.970 9.203 1.300 0.00 0.00 H+0 HETATM 127 H UNK 0 5.588 11.665 1.171 0.00 0.00 H+0 HETATM 128 H UNK 0 3.828 11.395 1.227 0.00 0.00 H+0 HETATM 129 H UNK 0 4.213 10.237 3.195 0.00 0.00 H+0 HETATM 130 H UNK 0 3.956 9.995 -0.905 0.00 0.00 H+0 HETATM 131 H UNK 0 5.926 10.098 -2.117 0.00 0.00 H+0 HETATM 132 H UNK 0 5.995 7.709 -0.920 0.00 0.00 H+0 HETATM 133 H UNK 0 4.669 7.148 -2.725 0.00 0.00 H+0 HETATM 134 H UNK 0 2.940 7.521 -0.691 0.00 0.00 H+0 HETATM 135 H UNK 0 3.395 5.347 -0.456 0.00 0.00 H+0 HETATM 136 H UNK 0 2.237 3.456 2.604 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.061 4.982 1.304 0.00 0.00 H+0 HETATM 138 H UNK 0 1.947 5.805 0.850 0.00 0.00 H+0 HETATM 139 H UNK 0 1.427 2.446 0.525 0.00 0.00 H+0 HETATM 140 H UNK 0 0.034 3.084 -0.279 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.887 3.759 1.471 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.335 2.447 0.464 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.604 2.335 2.193 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.400 -3.764 -1.930 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.418 -2.444 -2.502 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.670 -2.137 -1.295 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.274 -4.989 -1.429 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.247 -3.629 -1.826 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.093 -4.403 -0.259 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.757 -6.794 3.305 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.514 -5.539 3.363 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.712 -7.505 4.608 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.345 -8.900 2.216 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.720 -8.197 3.188 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.117 -5.394 3.022 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.471 -10.392 -0.836 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.534 -10.914 1.198 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.574 -10.932 -1.694 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.135 -12.626 -1.557 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.861 -9.775 -3.374 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.208 -11.092 -4.297 0.00 0.00 H+0 CONECT 1 2 74 75 76 CONECT 2 72 3 1 77 CONECT 3 2 4 CONECT 4 5 68 3 78 CONECT 5 6 4 CONECT 6 5 7 66 79 CONECT 7 8 6 62 80 CONECT 8 7 9 CONECT 9 59 8 10 81 CONECT 10 11 9 82 83 CONECT 11 10 12 84 85 CONECT 12 11 14 29 13 CONECT 13 12 86 87 88 CONECT 14 59 12 15 89 CONECT 15 14 26 16 90 CONECT 16 15 17 CONECT 17 24 18 16 91 CONECT 18 19 17 CONECT 19 20 18 92 93 CONECT 20 22 19 21 94 CONECT 21 20 95 CONECT 22 24 20 23 96 CONECT 23 22 97 CONECT 24 17 22 25 98 CONECT 25 24 99 CONECT 26 15 27 100 101 CONECT 27 26 29 57 28 CONECT 28 27 102 103 104 CONECT 29 12 27 30 105 CONECT 30 29 31 106 107 CONECT 31 32 30 108 109 CONECT 32 31 57 33 110 CONECT 33 32 34 35 53 CONECT 34 33 111 112 113 CONECT 35 33 36 114 115 CONECT 36 37 35 116 117 CONECT 37 38 36 53 118 CONECT 38 37 39 40 41 CONECT 39 38 119 120 121 CONECT 40 38 122 123 124 CONECT 41 38 42 CONECT 42 51 43 41 125 CONECT 43 44 42 CONECT 44 47 43 45 126 CONECT 45 46 44 127 128 CONECT 46 45 129 CONECT 47 49 44 48 130 CONECT 48 47 131 CONECT 49 51 47 50 132 CONECT 50 49 133 CONECT 51 42 49 52 134 CONECT 52 51 135 CONECT 53 54 136 33 37 CONECT 54 56 53 55 137 CONECT 55 54 138 CONECT 56 57 54 139 140 CONECT 57 27 32 56 58 CONECT 58 57 141 142 143 CONECT 59 9 14 60 61 CONECT 60 59 144 145 146 CONECT 61 59 147 148 149 CONECT 62 63 7 CONECT 63 64 62 150 151 CONECT 64 66 63 65 152 CONECT 65 64 153 CONECT 66 67 6 64 154 CONECT 67 66 155 CONECT 68 69 4 70 156 CONECT 69 68 157 CONECT 70 68 72 71 158 CONECT 71 70 159 CONECT 72 70 2 73 160 CONECT 73 72 161 CONECT 74 1 CONECT 75 1 CONECT 76 1 CONECT 77 2 CONECT 78 4 CONECT 79 6 CONECT 80 7 CONECT 81 9 CONECT 82 10 CONECT 83 10 CONECT 84 11 CONECT 85 11 CONECT 86 13 CONECT 87 13 CONECT 88 13 CONECT 89 14 CONECT 90 15 CONECT 91 17 CONECT 92 19 CONECT 93 19 CONECT 94 20 CONECT 95 21 CONECT 96 22 CONECT 97 23 CONECT 98 24 CONECT 99 25 CONECT 100 26 CONECT 101 26 CONECT 102 28 CONECT 103 28 CONECT 104 28 CONECT 105 29 CONECT 106 30 CONECT 107 30 CONECT 108 31 CONECT 109 31 CONECT 110 32 CONECT 111 34 CONECT 112 34 CONECT 113 34 CONECT 114 35 CONECT 115 35 CONECT 116 36 CONECT 117 36 CONECT 118 37 CONECT 119 39 CONECT 120 39 CONECT 121 39 CONECT 122 40 CONECT 123 40 CONECT 124 40 CONECT 125 42 CONECT 126 44 CONECT 127 45 CONECT 128 45 CONECT 129 46 CONECT 130 47 CONECT 131 48 CONECT 132 49 CONECT 133 50 CONECT 134 51 CONECT 135 52 CONECT 136 53 CONECT 137 54 CONECT 138 55 CONECT 139 56 CONECT 140 56 CONECT 141 58 CONECT 142 58 CONECT 143 58 CONECT 144 60 CONECT 145 60 CONECT 146 60 CONECT 147 61 CONECT 148 61 CONECT 149 61 CONECT 150 63 CONECT 151 63 CONECT 152 64 CONECT 153 65 CONECT 154 66 CONECT 155 67 CONECT 156 68 CONECT 157 69 CONECT 158 70 CONECT 159 71 CONECT 160 72 CONECT 161 73 MASTER 0 0 0 0 0 0 0 0 161 0 338 0 END SMILES for NP0031036 (lotoideside A)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]2([H])[C@@]([H])(O[H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]5([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])[C@@]([H])(O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])[C@@]23C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0031036 (lotoideside A)InChI=1S/C52H88O21/c1-21-32(57)36(61)39(64)44(68-21)72-41-34(59)25(56)20-67-46(41)71-30-13-15-50(7)29-11-10-28-49(6)14-12-22(48(4,5)73-45-40(65)37(62)35(60)27(18-53)70-45)31(49)23(54)16-51(28,8)52(29,9)17-26(42(50)47(30,2)3)69-43-38(63)33(58)24(55)19-66-43/h21-46,53-65H,10-20H2,1-9H3/t21-,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+,49-,50-,51-,52-/m1/s1 3D Structure for NP0031036 (lotoideside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C52H88O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1049.2550 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1048.58181 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R)-4,5-dihydroxy-2-{[(1R,2R,4S,5S,6R,9R,10R,13R,14R,17S,19R,20S)-4-hydroxy-1,2,9,14,18,18-hexamethyl-6-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-20-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R)-4,5-dihydroxy-2-{[(1R,2R,4S,5S,6R,9R,10R,13R,14R,17S,19R,20S)-4-hydroxy-1,2,9,14,18,18-hexamethyl-6-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-20-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]2([H])[C@@]([H])(O[H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]5([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])[C@@]([H])(O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])[C@@]23C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H88O21/c1-21-32(57)36(61)39(64)44(68-21)72-41-34(59)25(56)20-67-46(41)71-30-13-15-50(7)29-11-10-28-49(6)14-12-22(48(4,5)73-45-40(65)37(62)35(60)27(18-53)70-45)31(49)23(54)16-51(28,8)52(29,9)17-26(42(50)47(30,2)3)69-43-38(63)33(58)24(55)19-66-43/h21-46,53-65H,10-20H2,1-9H3/t21-,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+,49-,50-,51-,52-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KKHKBYSVIUUTBW-RRHFRSNCSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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