Showing NP-Card for Pregnane glycoside 8 (NP0024056)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 16:20:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-19 16:20:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0024056 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pregnane glycoside 8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Pregnane glycoside 8 is found in Caralluma negevensis. Pregnane glycoside 8 was first documented in 2002 (Braca, A., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0024056 (Pregnane glycoside 8)
Mrv1652306192118203D
159166 0 0 0 0 999 V2000
2.3374 4.0941 6.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7547 3.1533 5.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5867 1.8158 5.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8984 0.9784 6.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1098 1.1113 4.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3985 1.6695 3.1485 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1996 -0.2168 4.4484 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6613 -1.0687 3.3756 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4529 -1.4422 2.5191 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4369 -2.3436 3.2493 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1335 -3.6278 3.7571 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1082 -4.4702 4.5498 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1481 -4.7181 3.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5806 -3.9249 2.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7754 -4.3304 1.9486 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.5186 0.9962 -0.2194 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1084 4.0466 1.3754 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4953 3.7125 1.3002 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9424 5.5258 1.0126 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6866 6.3401 1.9365 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4658 5.9106 1.0871 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2921 7.2886 0.7342 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.4647 -2.7629 0.8607 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.2858 -4.5893 4.7512 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2621 -4.5582 3.5717 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.8376 3.2972 -4.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1693 2.3943 -3.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3860 3.6498 -2.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3382 1.3471 0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7918 3.9060 2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6251 2.9180 1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3570 5.7430 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5827 5.9451 1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1366 5.8161 2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0367 7.7544 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8416 -1.8121 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2631 -3.5042 0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1110 -1.3522 3.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7493 -1.5189 2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3541 -0.4920 2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7286 -2.9260 6.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8455 -4.5853 5.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7119 -5.5202 4.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0503 -5.3747 2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2838 -4.7054 3.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3408 -3.3588 2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1583 -1.6326 1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
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30 31 1 0 0 0 0
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11 85 1 6 0 0 0
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M END
3D MOL for NP0024056 (Pregnane glycoside 8)
RDKit 3D
159166 0 0 0 0 0 0 0 0999 V2000
2.3374 4.0941 6.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7547 3.1533 5.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5867 1.8158 5.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8984 0.9784 6.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1098 1.1113 4.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3985 1.6695 3.1485 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1996 -0.2168 4.4484 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6613 -1.0687 3.3756 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4529 -1.4422 2.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4369 -2.3436 3.2493 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1335 -3.6278 3.7571 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1082 -4.4702 4.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1481 -4.7181 3.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5806 -3.9249 2.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7754 -4.3304 1.9486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3743 -4.4703 0.4734 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5552 -4.7524 -0.2896 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8229 -1.4367 2.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4095 -3.3253 4.6185 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9758 -2.8921 5.9065 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2858 -4.5893 4.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2621 -4.5582 3.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0696 -3.1959 2.8742 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3383 -2.6549 2.1848 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7401 -3.5143 0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6253 0.3576 6.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5464 3.3661 -0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9182 1.5067 1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3382 1.3471 0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2758 1.5401 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7918 3.9060 2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6251 2.9180 1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3570 5.7430 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5827 5.9451 1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1366 5.8161 2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0367 7.7544 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.8455 -4.5853 5.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7119 -5.5202 4.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.0711 -2.5707 5.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0947 -1.0235 4.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
33 32 1 0
15 14 1 0
62 61 1 0
61 60 1 0
11 64 1 0
72 8 1 0
8 9 1 0
47 38 1 0
47 45 1 0
43 45 1 0
43 40 1 0
40 39 1 0
39 38 1 0
62 14 1 0
38 37 1 0
67 68 1 0
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72 64 1 0
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62 10 1 0
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56 25 1 0
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16 15 1 0
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41 42 1 0
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5 3 1 0
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3 2 2 0
52 32 1 0
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30107 1 1
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43119 1 1
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4 78 1 0
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4 80 1 0
1 74 1 0
1 75 1 0
1 76 1 0
53130 1 0
M END
3D SDF for NP0024056 (Pregnane glycoside 8)
Mrv1652306192118203D
159166 0 0 0 0 999 V2000
2.3374 4.0941 6.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7547 3.1533 5.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5867 1.8158 5.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8984 0.9784 6.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1098 1.1113 4.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3985 1.6695 3.1485 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1996 -0.2168 4.4484 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6613 -1.0687 3.3756 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4529 -1.4422 2.5191 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4369 -2.3436 3.2493 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1335 -3.6278 3.7571 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1082 -4.4702 4.5498 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1481 -4.7181 3.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5806 -3.9249 2.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7754 -4.3304 1.9486 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3743 -4.4703 0.4734 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5552 -4.7524 -0.2896 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3190 -5.6654 -1.3651 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6524 -5.9950 -2.0221 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2655 -4.7449 -2.6575 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2579 -5.1187 -3.6321 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4712 -5.5838 -3.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2016 -3.8787 -3.3699 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.2407 0.5667 -1.9611 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5080 1.4830 -0.8784 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1365 0.9804 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5164 3.3855 -3.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2364 3.2184 0.4267 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3146 1.7224 0.7189 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5186 0.9962 -0.2194 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1084 4.0466 1.3754 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4953 3.7125 1.3002 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9424 5.5258 1.0126 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6866 6.3401 1.9365 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4658 5.9106 1.0871 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2921 7.2886 0.7342 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4679 5.2857 -2.0781 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4076 6.5605 -2.7644 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7142 7.5714 -2.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4702 4.3985 -2.8469 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.4647 -2.7629 0.8607 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1377 -2.6346 2.3757 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8229 -1.4367 2.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4095 -3.3253 4.6185 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9758 -2.8921 5.9065 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2858 -4.5893 4.7512 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2621 -4.5582 3.5717 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0696 -3.1959 2.8742 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3383 -2.6549 2.1848 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7401 -3.5143 0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4345 -2.6176 3.0906 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3972 -2.2985 3.9698 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4389 -1.7728 4.9963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5732 4.7797 6.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9408 3.5947 7.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1996 4.6891 6.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2652 3.6481 4.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6253 0.3576 6.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3605 1.5732 7.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1557 0.3221 5.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3720 -0.5045 2.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8113 -1.9234 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.4327 -4.2109 2.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8333 -3.9925 5.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5452 -5.4430 4.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1764 0.2977 -1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1043 1.8206 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1508 0.5100 0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8376 3.2972 -4.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1693 2.3943 -3.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3860 3.6498 -2.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9182 1.5067 1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3382 1.3471 0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7918 3.9060 2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6251 2.9180 1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3570 5.7430 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5827 5.9451 1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7493 -1.5189 2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3541 -0.4920 2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7286 -2.9260 6.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8455 -4.5853 5.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7119 -5.5202 4.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0503 -5.3747 2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2838 -4.7054 3.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3408 -3.3588 2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1583 -1.6326 1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9308 -3.5804 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6199 -3.0893 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0186 -4.5264 1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2027 -2.2599 2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9640 -1.2821 5.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0711 -2.5707 5.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0947 -1.0235 4.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
33 32 1 0 0 0 0
15 14 1 0 0 0 0
62 61 1 0 0 0 0
61 60 1 0 0 0 0
11 64 1 0 0 0 0
72 8 1 0 0 0 0
8 9 1 0 0 0 0
47 38 1 0 0 0 0
47 45 1 0 0 0 0
43 45 1 0 0 0 0
43 40 1 0 0 0 0
40 39 1 0 0 0 0
39 38 1 0 0 0 0
62 14 1 0 0 0 0
38 37 1 0 0 0 0
67 68 1 0 0 0 0
32 31 1 0 0 0 0
68 72 1 0 0 0 0
25 24 1 0 0 0 0
18 17 1 0 0 0 0
64 65 1 1 0 0 0
23 20 1 0 0 0 0
72 73 1 1 0 0 0
23 57 1 0 0 0 0
8 7 1 0 0 0 0
57 59 1 0 0 0 0
68 69 1 0 0 0 0
59 18 1 0 0 0 0
69 70 1 0 0 0 0
10 11 1 0 0 0 0
69 71 1 0 0 0 0
72 64 1 0 0 0 0
57 58 1 0 0 0 0
62 10 1 0 0 0 0
20 21 1 0 0 0 0
14 13 2 0 0 0 0
21 22 1 0 0 0 0
13 12 1 0 0 0 0
54 55 1 0 0 0 0
12 11 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
34 35 1 0 0 0 0
30 27 1 0 0 0 0
49 50 1 0 0 0 0
30 54 1 0 0 0 0
47 48 1 0 0 0 0
54 56 1 0 0 0 0
45 46 1 0 0 0 0
56 25 1 0 0 0 0
43 44 1 0 0 0 0
16 15 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
64 66 1 0 0 0 0
62 63 1 6 0 0 0
66 67 1 0 0 0 0
7 5 1 0 0 0 0
10 9 1 0 0 0 0
5 3 1 0 0 0 0
16 60 1 0 0 0 0
3 2 2 0 0 0 0
52 32 1 0 0 0 0
5 6 2 0 0 0 0
52 49 1 0 0 0 0
50 51 1 0 0 0 0
36 49 1 0 0 0 0
3 4 1 0 0 0 0
36 34 1 0 0 0 0
2 1 1 0 0 0 0
34 33 1 0 0 0 0
52 53 1 0 0 0 0
18 19 1 0 0 0 0
16 17 1 0 0 0 0
20 19 1 0 0 0 0
25 26 1 0 0 0 0
27 26 1 0 0 0 0
23 24 1 0 0 0 0
30 31 1 0 0 0 0
36 37 1 0 0 0 0
66147 1 0 0 0 0
66148 1 0 0 0 0
67149 1 0 0 0 0
67150 1 0 0 0 0
68151 1 6 0 0 0
10 84 1 1 0 0 0
11 85 1 6 0 0 0
8 81 1 6 0 0 0
9 82 1 0 0 0 0
9 83 1 0 0 0 0
13 88 1 0 0 0 0
12 86 1 0 0 0 0
12 87 1 0 0 0 0
16 91 1 1 0 0 0
15 89 1 0 0 0 0
15 90 1 0 0 0 0
61141 1 0 0 0 0
61142 1 0 0 0 0
60139 1 0 0 0 0
60140 1 0 0 0 0
18 92 1 1 0 0 0
19 93 1 0 0 0 0
19 94 1 0 0 0 0
20 95 1 1 0 0 0
23 99 1 6 0 0 0
57135 1 6 0 0 0
25100 1 6 0 0 0
26101 1 0 0 0 0
26102 1 0 0 0 0
27103 1 6 0 0 0
30107 1 1 0 0 0
54131 1 6 0 0 0
32108 1 6 0 0 0
52129 1 1 0 0 0
49125 1 1 0 0 0
36113 1 1 0 0 0
34109 1 6 0 0 0
38114 1 6 0 0 0
47123 1 1 0 0 0
45121 1 6 0 0 0
43119 1 1 0 0 0
40115 1 6 0 0 0
65146 1 0 0 0 0
73157 1 0 0 0 0
73158 1 0 0 0 0
73159 1 0 0 0 0
69152 1 6 0 0 0
70153 1 0 0 0 0
70154 1 0 0 0 0
70155 1 0 0 0 0
71156 1 0 0 0 0
58136 1 0 0 0 0
58137 1 0 0 0 0
58138 1 0 0 0 0
22 96 1 0 0 0 0
22 97 1 0 0 0 0
22 98 1 0 0 0 0
55132 1 0 0 0 0
55133 1 0 0 0 0
55134 1 0 0 0 0
29104 1 0 0 0 0
29105 1 0 0 0 0
29106 1 0 0 0 0
35110 1 0 0 0 0
35111 1 0 0 0 0
35112 1 0 0 0 0
48124 1 0 0 0 0
46122 1 0 0 0 0
44120 1 0 0 0 0
41116 1 0 0 0 0
41117 1 0 0 0 0
42118 1 0 0 0 0
63143 1 0 0 0 0
63144 1 0 0 0 0
63145 1 0 0 0 0
2 77 1 0 0 0 0
51126 1 0 0 0 0
51127 1 0 0 0 0
51128 1 0 0 0 0
4 78 1 0 0 0 0
4 79 1 0 0 0 0
4 80 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
53130 1 0 0 0 0
M END
> <DATABASE_ID>
NP0024056
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@@]3([H])[C@]([H])(O[C@@]([H])(O[C@@]4([H])[C@]([H])(O[C@@]([H])(O[C@]5([H])C([H])([H])C6=C([H])C([H])([H])[C@@]7([H])[C@@]([H])(C([H])([H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]8(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]78O[H])[C@@]([H])(O[H])C([H])([H])[H])[C@@]6(C([H])([H])[H])C([H])([H])C5([H])[H])C([H])([H])[C@]4([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]3([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]2([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H86O20/c1-12-24(2)48(60)70-37-20-33-32(53(61)18-16-31(25(3)55)52(37,53)8)14-13-29-19-30(15-17-51(29,33)7)68-38-21-34(62-9)44(26(4)65-38)71-39-22-35(63-10)45(27(5)66-39)72-50-43(59)47(64-11)46(28(6)67-50)73-49-42(58)41(57)40(56)36(23-54)69-49/h12-13,25-28,30-47,49-50,54-59,61H,14-23H2,1-11H3/b24-12+/t25-,26+,27+,28+,30-,31+,32-,33+,34-,35-,36+,37+,38-,39-,40+,41-,42+,43+,44-,45-,46+,47-,49+,50-,51-,52-,53-/m0/s1
> <INCHI_KEY>
QBZWQNYRBXPUOO-INOUEAJFSA-N
> <FORMULA>
C53H86O20
> <MOLECULAR_WEIGHT>
1043.251
> <EXACT_MASS>
1042.571245169
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
159
> <JCHEM_AVERAGE_POLARIZABILITY>
111.71569296617395
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2R,5S,10S,11S,14S,15S,16R)-11-hydroxy-5-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-16-yl (2E)-2-methylbut-2-enoate
> <ALOGPS_LOGP>
2.63
> <JCHEM_LOGP>
3.062680738000004
> <ALOGPS_LOGS>
-3.96
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.526446696891675
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.975734701886195
> <JCHEM_PKA_STRONGEST_BASIC>
-2.692533124487966
> <JCHEM_POLAR_SURFACE_AREA>
269.43999999999994
> <JCHEM_REFRACTIVITY>
257.8355
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.14e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,10S,11S,14S,15S,16R)-11-hydroxy-5-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-16-yl (2E)-2-methylbut-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0024056 (Pregnane glycoside 8)
RDKit 3D
159166 0 0 0 0 0 0 0 0999 V2000
2.3374 4.0941 6.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7547 3.1533 5.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5867 1.8158 5.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8984 0.9784 6.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1098 1.1113 4.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3985 1.6695 3.1485 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1996 -0.2168 4.4484 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6613 -1.0687 3.3756 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4529 -1.4422 2.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4369 -2.3436 3.2493 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1335 -3.6278 3.7571 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1082 -4.4702 4.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1481 -4.7181 3.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5806 -3.9249 2.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7754 -4.3304 1.9486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3743 -4.4703 0.4734 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5552 -4.7524 -0.2896 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3190 -5.6654 -1.3651 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6524 -5.9950 -2.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2655 -4.7449 -2.6575 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2579 -5.1187 -3.6321 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4712 -5.5838 -3.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2016 -3.8787 -3.3699 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0089 -2.6745 -2.6059 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8433 -1.6107 -3.0607 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1117 -0.6796 -1.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2407 0.5667 -1.9611 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5080 1.4830 -0.8784 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1365 0.9804 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5250 1.3212 -3.2836 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4215 2.2213 -3.4800 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7814 3.5272 -3.9378 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6095 4.1711 -4.4504 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5877 4.4320 -3.4716 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5164 3.3855 -3.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1195 4.5414 -2.0238 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1386 5.1724 -1.1825 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3854 4.9657 0.2119 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1503 3.5970 0.5631 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2364 3.2184 0.4267 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3146 1.7224 0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5186 0.9962 -0.2194 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1084 4.0466 1.3754 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4953 3.7125 1.3002 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9424 5.5258 1.0126 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6866 6.3401 1.9365 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4658 5.9106 1.0871 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2921 7.2886 0.7342 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4679 5.2857 -2.0781 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4076 6.5605 -2.7644 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7142 7.5714 -2.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4702 4.3985 -2.8469 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4864 5.2347 -3.4334 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7320 0.3213 -4.4520 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1282 0.7493 -5.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1780 -0.9599 -4.1386 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8702 -4.6406 -3.5106 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7764 -3.7690 -4.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3562 -5.1726 -2.2862 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7235 -3.1736 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4647 -2.7629 0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1377 -2.6346 2.3757 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8229 -1.4367 2.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4095 -3.3253 4.6185 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9758 -2.8921 5.9065 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2858 -4.5893 4.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2621 -4.5582 3.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0696 -3.1959 2.8742 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3383 -2.6549 2.1848 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7401 -3.5143 0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4345 -2.6176 3.0906 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3972 -2.2985 3.9698 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4389 -1.7728 4.9963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5732 4.7797 6.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9408 3.5947 7.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1996 4.6891 6.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2652 3.6481 4.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6253 0.3576 6.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3605 1.5732 7.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1557 0.3221 5.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3720 -0.5045 2.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8113 -1.9234 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9431 -0.5264 2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1067 -1.7990 4.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4327 -4.2109 2.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8333 -3.9925 5.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5452 -5.4430 4.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6985 -5.6195 4.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5892 -3.6042 2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2006 -5.2837 2.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6569 -5.2985 0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9160 -6.5915 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3475 -6.3984 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5200 -6.7729 -2.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7570 -4.1435 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1837 -5.7694 -3.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8951 -4.8284 -2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3135 -6.5220 -2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5337 -3.6150 -4.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8035 -2.0102 -3.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9778 -1.2111 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1641 -0.3656 -1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1764 0.2977 -1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1043 1.8206 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8843 0.2693 0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1508 0.5100 0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4492 1.9032 -3.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4599 3.4265 -4.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1368 5.3902 -3.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8376 3.2972 -4.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1693 2.3943 -3.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3860 3.6498 -2.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2942 3.5312 -1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4343 5.1871 0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5464 3.3661 -0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9182 1.5067 1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3382 1.3471 0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2758 1.5401 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7918 3.9060 2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6251 2.9180 1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3570 5.7430 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5827 5.9451 1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1366 5.8161 2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0367 7.7544 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8808 5.4805 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6350 7.4157 -2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0471 7.6130 -1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9364 8.5330 -2.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9835 3.7544 -2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0094 6.0580 -3.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8105 0.1775 -4.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0444 0.8863 -5.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2840 -0.0313 -6.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5818 1.6708 -6.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0264 -5.4928 -4.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0844 -3.3668 -5.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5157 -2.9339 -3.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1404 -4.3521 -4.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3701 -3.2884 -1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4703 -2.3716 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8416 -1.8121 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2631 -3.5042 0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1110 -1.3522 3.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7493 -1.5189 2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3541 -0.4920 2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7286 -2.9260 6.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8455 -4.5853 5.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7119 -5.5202 4.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0503 -5.3747 2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2838 -4.7054 3.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3408 -3.3588 2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1583 -1.6326 1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9308 -3.5804 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6199 -3.0893 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0186 -4.5264 1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2027 -2.2599 2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9640 -1.2821 5.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0711 -2.5707 5.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0947 -1.0235 4.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
33 32 1 0
15 14 1 0
62 61 1 0
61 60 1 0
11 64 1 0
72 8 1 0
8 9 1 0
47 38 1 0
47 45 1 0
43 45 1 0
43 40 1 0
40 39 1 0
39 38 1 0
62 14 1 0
38 37 1 0
67 68 1 0
32 31 1 0
68 72 1 0
25 24 1 0
18 17 1 0
64 65 1 1
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72 73 1 1
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8 7 1 0
57 59 1 0
68 69 1 0
59 18 1 0
69 70 1 0
10 11 1 0
69 71 1 0
72 64 1 0
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62 10 1 0
20 21 1 0
14 13 2 0
21 22 1 0
13 12 1 0
54 55 1 0
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27 28 1 0
28 29 1 0
34 35 1 0
30 27 1 0
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45 46 1 0
56 25 1 0
43 44 1 0
16 15 1 0
40 41 1 0
41 42 1 0
64 66 1 0
62 63 1 6
66 67 1 0
7 5 1 0
10 9 1 0
5 3 1 0
16 60 1 0
3 2 2 0
52 32 1 0
5 6 2 0
52 49 1 0
50 51 1 0
36 49 1 0
3 4 1 0
36 34 1 0
2 1 1 0
34 33 1 0
52 53 1 0
18 19 1 0
16 17 1 0
20 19 1 0
25 26 1 0
27 26 1 0
23 24 1 0
30 31 1 0
36 37 1 0
66147 1 0
66148 1 0
67149 1 0
67150 1 0
68151 1 6
10 84 1 1
11 85 1 6
8 81 1 6
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12 86 1 0
12 87 1 0
16 91 1 1
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15 90 1 0
61141 1 0
61142 1 0
60139 1 0
60140 1 0
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25100 1 6
26101 1 0
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27103 1 6
30107 1 1
54131 1 6
32108 1 6
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49125 1 1
36113 1 1
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38114 1 6
47123 1 1
45121 1 6
43119 1 1
40115 1 6
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73158 1 0
73159 1 0
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70154 1 0
70155 1 0
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51126 1 0
51127 1 0
51128 1 0
4 78 1 0
4 79 1 0
4 80 1 0
1 74 1 0
1 75 1 0
1 76 1 0
53130 1 0
M END
PDB for NP0024056 (Pregnane glycoside 8)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 2.337 4.094 6.537 0.00 0.00 C+0 HETATM 2 C UNK 0 2.755 3.153 5.452 0.00 0.00 C+0 HETATM 3 C UNK 0 2.587 1.816 5.411 0.00 0.00 C+0 HETATM 4 C UNK 0 1.898 0.978 6.448 0.00 0.00 C+0 HETATM 5 C UNK 0 3.110 1.111 4.200 0.00 0.00 C+0 HETATM 6 O UNK 0 3.398 1.670 3.148 0.00 0.00 O+0 HETATM 7 O UNK 0 3.200 -0.217 4.448 0.00 0.00 O+0 HETATM 8 C UNK 0 3.661 -1.069 3.376 0.00 0.00 C+0 HETATM 9 C UNK 0 2.453 -1.442 2.519 0.00 0.00 C+0 HETATM 10 C UNK 0 1.437 -2.344 3.249 0.00 0.00 C+0 HETATM 11 C UNK 0 2.134 -3.628 3.757 0.00 0.00 C+0 HETATM 12 C UNK 0 1.108 -4.470 4.550 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.148 -4.718 3.780 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.581 -3.925 2.787 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.775 -4.330 1.949 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.374 -4.470 0.473 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.555 -4.752 -0.290 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.319 -5.665 -1.365 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.652 -5.995 -2.022 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.266 -4.745 -2.658 0.00 0.00 C+0 HETATM 21 O UNK 0 -5.258 -5.119 -3.632 0.00 0.00 O+0 HETATM 22 C UNK 0 -6.471 -5.584 -3.054 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.202 -3.879 -3.370 0.00 0.00 C+0 HETATM 24 O UNK 0 -3.009 -2.675 -2.606 0.00 0.00 O+0 HETATM 25 C UNK 0 -3.843 -1.611 -3.061 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.112 -0.680 -1.880 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.241 0.567 -1.961 0.00 0.00 C+0 HETATM 28 O UNK 0 -3.508 1.483 -0.878 0.00 0.00 O+0 HETATM 29 C UNK 0 -3.136 0.980 0.399 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.525 1.321 -3.284 0.00 0.00 C+0 HETATM 31 O UNK 0 -2.422 2.221 -3.480 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.781 3.527 -3.938 0.00 0.00 C+0 HETATM 33 O UNK 0 -1.609 4.171 -4.450 0.00 0.00 O+0 HETATM 34 C UNK 0 -0.588 4.432 -3.472 0.00 0.00 C+0 HETATM 35 C UNK 0 0.516 3.385 -3.601 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.119 4.541 -2.024 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.139 5.172 -1.183 0.00 0.00 O+0 HETATM 38 C UNK 0 -0.385 4.966 0.212 0.00 0.00 C+0 HETATM 39 O UNK 0 -0.150 3.597 0.563 0.00 0.00 O+0 HETATM 40 C UNK 0 1.236 3.218 0.427 0.00 0.00 C+0 HETATM 41 C UNK 0 1.315 1.722 0.719 0.00 0.00 C+0 HETATM 42 O UNK 0 0.519 0.996 -0.219 0.00 0.00 O+0 HETATM 43 C UNK 0 2.108 4.047 1.375 0.00 0.00 C+0 HETATM 44 O UNK 0 3.495 3.712 1.300 0.00 0.00 O+0 HETATM 45 C UNK 0 1.942 5.526 1.013 0.00 0.00 C+0 HETATM 46 O UNK 0 2.687 6.340 1.937 0.00 0.00 O+0 HETATM 47 C UNK 0 0.466 5.911 1.087 0.00 0.00 C+0 HETATM 48 O UNK 0 0.292 7.289 0.734 0.00 0.00 O+0 HETATM 49 C UNK 0 -2.468 5.286 -2.078 0.00 0.00 C+0 HETATM 50 O UNK 0 -2.408 6.561 -2.764 0.00 0.00 O+0 HETATM 51 C UNK 0 -1.714 7.571 -2.042 0.00 0.00 C+0 HETATM 52 C UNK 0 -3.470 4.399 -2.847 0.00 0.00 C+0 HETATM 53 O UNK 0 -4.486 5.235 -3.433 0.00 0.00 O+0 HETATM 54 C UNK 0 -3.732 0.321 -4.452 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.128 0.749 -5.783 0.00 0.00 C+0 HETATM 56 O UNK 0 -3.178 -0.960 -4.139 0.00 0.00 O+0 HETATM 57 C UNK 0 -1.870 -4.641 -3.511 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.776 -3.769 -4.121 0.00 0.00 C+0 HETATM 59 O UNK 0 -1.356 -5.173 -2.286 0.00 0.00 O+0 HETATM 60 C UNK 0 -0.724 -3.174 -0.015 0.00 0.00 C+0 HETATM 61 C UNK 0 0.465 -2.763 0.861 0.00 0.00 C+0 HETATM 62 C UNK 0 0.138 -2.635 2.376 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.823 -1.437 2.596 0.00 0.00 C+0 HETATM 64 C UNK 0 3.410 -3.325 4.619 0.00 0.00 C+0 HETATM 65 O UNK 0 2.976 -2.892 5.907 0.00 0.00 O+0 HETATM 66 C UNK 0 4.286 -4.589 4.751 0.00 0.00 C+0 HETATM 67 C UNK 0 5.262 -4.558 3.572 0.00 0.00 C+0 HETATM 68 C UNK 0 5.070 -3.196 2.874 0.00 0.00 C+0 HETATM 69 C UNK 0 6.338 -2.655 2.185 0.00 0.00 C+0 HETATM 70 C UNK 0 6.740 -3.514 0.989 0.00 0.00 C+0 HETATM 71 O UNK 0 7.434 -2.618 3.091 0.00 0.00 O+0 HETATM 72 C UNK 0 4.397 -2.299 3.970 0.00 0.00 C+0 HETATM 73 C UNK 0 5.439 -1.773 4.996 0.00 0.00 C+0 HETATM 74 H UNK 0 1.573 4.780 6.158 0.00 0.00 H+0 HETATM 75 H UNK 0 1.941 3.595 7.423 0.00 0.00 H+0 HETATM 76 H UNK 0 3.200 4.689 6.855 0.00 0.00 H+0 HETATM 77 H UNK 0 3.265 3.648 4.625 0.00 0.00 H+0 HETATM 78 H UNK 0 2.625 0.358 6.982 0.00 0.00 H+0 HETATM 79 H UNK 0 1.361 1.573 7.190 0.00 0.00 H+0 HETATM 80 H UNK 0 1.156 0.322 5.981 0.00 0.00 H+0 HETATM 81 H UNK 0 4.372 -0.504 2.759 0.00 0.00 H+0 HETATM 82 H UNK 0 2.811 -1.923 1.604 0.00 0.00 H+0 HETATM 83 H UNK 0 1.943 -0.526 2.214 0.00 0.00 H+0 HETATM 84 H UNK 0 1.107 -1.799 4.147 0.00 0.00 H+0 HETATM 85 H UNK 0 2.433 -4.211 2.875 0.00 0.00 H+0 HETATM 86 H UNK 0 0.833 -3.993 5.497 0.00 0.00 H+0 HETATM 87 H UNK 0 1.545 -5.443 4.798 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.699 -5.620 4.041 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.589 -3.604 2.061 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.201 -5.284 2.289 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.657 -5.298 0.389 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.916 -6.591 -0.938 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.348 -6.398 -1.276 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.520 -6.773 -2.785 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.757 -4.144 -1.881 0.00 0.00 H+0 HETATM 96 H UNK 0 -7.184 -5.769 -3.862 0.00 0.00 H+0 HETATM 97 H UNK 0 -6.895 -4.828 -2.386 0.00 0.00 H+0 HETATM 98 H UNK 0 -6.314 -6.522 -2.515 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.534 -3.615 -4.384 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.803 -2.010 -3.413 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.978 -1.211 -0.931 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.164 -0.366 -1.893 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.176 0.298 -1.918 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.104 1.821 1.098 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.884 0.269 0.760 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.151 0.510 0.373 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.449 1.903 -3.178 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.460 3.426 -4.791 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.137 5.390 -3.759 0.00 0.00 H+0 HETATM 110 H UNK 0 0.838 3.297 -4.645 0.00 0.00 H+0 HETATM 111 H UNK 0 0.169 2.394 -3.293 0.00 0.00 H+0 HETATM 112 H UNK 0 1.386 3.650 -2.993 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.294 3.531 -1.633 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.434 5.187 0.429 0.00 0.00 H+0 HETATM 115 H UNK 0 1.546 3.366 -0.615 0.00 0.00 H+0 HETATM 116 H UNK 0 0.918 1.507 1.715 0.00 0.00 H+0 HETATM 117 H UNK 0 2.338 1.347 0.644 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.276 1.540 -0.381 0.00 0.00 H+0 HETATM 119 H UNK 0 1.792 3.906 2.417 0.00 0.00 H+0 HETATM 120 H UNK 0 3.625 2.918 1.868 0.00 0.00 H+0 HETATM 121 H UNK 0 2.357 5.743 0.021 0.00 0.00 H+0 HETATM 122 H UNK 0 3.583 5.945 1.943 0.00 0.00 H+0 HETATM 123 H UNK 0 0.137 5.816 2.130 0.00 0.00 H+0 HETATM 124 H UNK 0 1.037 7.754 1.166 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.881 5.481 -1.083 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.635 7.416 -2.100 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.047 7.613 -1.000 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.936 8.533 -2.513 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.983 3.754 -2.128 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.009 6.058 -3.678 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.811 0.178 -4.603 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.044 0.886 -5.703 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.284 -0.031 -6.536 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.582 1.671 -6.155 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.026 -5.493 -4.185 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.084 -3.367 -5.091 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.516 -2.934 -3.463 0.00 0.00 H+0 HETATM 138 H UNK 0 0.140 -4.352 -4.262 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.370 -3.288 -1.044 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.470 -2.372 -0.059 0.00 0.00 H+0 HETATM 141 H UNK 0 0.842 -1.812 0.466 0.00 0.00 H+0 HETATM 142 H UNK 0 1.263 -3.504 0.721 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.111 -1.352 3.650 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.749 -1.519 2.020 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.354 -0.492 2.305 0.00 0.00 H+0 HETATM 146 H UNK 0 3.729 -2.926 6.520 0.00 0.00 H+0 HETATM 147 H UNK 0 4.846 -4.585 5.695 0.00 0.00 H+0 HETATM 148 H UNK 0 3.712 -5.520 4.756 0.00 0.00 H+0 HETATM 149 H UNK 0 5.050 -5.375 2.872 0.00 0.00 H+0 HETATM 150 H UNK 0 6.284 -4.705 3.937 0.00 0.00 H+0 HETATM 151 H UNK 0 4.341 -3.359 2.071 0.00 0.00 H+0 HETATM 152 H UNK 0 6.158 -1.633 1.836 0.00 0.00 H+0 HETATM 153 H UNK 0 5.931 -3.580 0.255 0.00 0.00 H+0 HETATM 154 H UNK 0 7.620 -3.089 0.493 0.00 0.00 H+0 HETATM 155 H UNK 0 7.019 -4.526 1.301 0.00 0.00 H+0 HETATM 156 H UNK 0 8.203 -2.260 2.612 0.00 0.00 H+0 HETATM 157 H UNK 0 4.964 -1.282 5.853 0.00 0.00 H+0 HETATM 158 H UNK 0 6.071 -2.571 5.397 0.00 0.00 H+0 HETATM 159 H UNK 0 6.095 -1.024 4.539 0.00 0.00 H+0 CONECT 1 2 74 75 76 CONECT 2 3 1 77 CONECT 3 5 2 4 CONECT 4 3 78 79 80 CONECT 5 7 3 6 CONECT 6 5 CONECT 7 8 5 CONECT 8 72 9 7 81 CONECT 9 8 10 82 83 CONECT 10 11 62 9 84 CONECT 11 64 10 12 85 CONECT 12 13 11 86 87 CONECT 13 14 12 88 CONECT 14 15 62 13 CONECT 15 14 16 89 90 CONECT 16 15 60 17 91 CONECT 17 18 16 CONECT 18 17 59 19 92 CONECT 19 18 20 93 94 CONECT 20 23 21 19 95 CONECT 21 20 22 CONECT 22 21 96 97 98 CONECT 23 20 57 24 99 CONECT 24 25 23 CONECT 25 24 56 26 100 CONECT 26 25 27 101 102 CONECT 27 28 30 26 103 CONECT 28 27 29 CONECT 29 28 104 105 106 CONECT 30 27 54 31 107 CONECT 31 32 30 CONECT 32 33 31 52 108 CONECT 33 32 34 CONECT 34 35 36 33 109 CONECT 35 34 110 111 112 CONECT 36 49 34 37 113 CONECT 37 38 36 CONECT 38 47 39 37 114 CONECT 39 40 38 CONECT 40 43 39 41 115 CONECT 41 40 42 116 117 CONECT 42 41 118 CONECT 43 45 40 44 119 CONECT 44 43 120 CONECT 45 47 43 46 121 CONECT 46 45 122 CONECT 47 38 45 48 123 CONECT 48 47 124 CONECT 49 50 52 36 125 CONECT 50 49 51 CONECT 51 50 126 127 128 CONECT 52 32 49 53 129 CONECT 53 52 130 CONECT 54 55 30 56 131 CONECT 55 54 132 133 134 CONECT 56 54 25 CONECT 57 23 59 58 135 CONECT 58 57 136 137 138 CONECT 59 57 18 CONECT 60 61 16 139 140 CONECT 61 62 60 141 142 CONECT 62 61 14 10 63 CONECT 63 62 143 144 145 CONECT 64 11 65 72 66 CONECT 65 64 146 CONECT 66 64 67 147 148 CONECT 67 68 66 149 150 CONECT 68 67 72 69 151 CONECT 69 68 70 71 152 CONECT 70 69 153 154 155 CONECT 71 69 156 CONECT 72 8 68 73 64 CONECT 73 72 157 158 159 CONECT 74 1 CONECT 75 1 CONECT 76 1 CONECT 77 2 CONECT 78 4 CONECT 79 4 CONECT 80 4 CONECT 81 8 CONECT 82 9 CONECT 83 9 CONECT 84 10 CONECT 85 11 CONECT 86 12 CONECT 87 12 CONECT 88 13 CONECT 89 15 CONECT 90 15 CONECT 91 16 CONECT 92 18 CONECT 93 19 CONECT 94 19 CONECT 95 20 CONECT 96 22 CONECT 97 22 CONECT 98 22 CONECT 99 23 CONECT 100 25 CONECT 101 26 CONECT 102 26 CONECT 103 27 CONECT 104 29 CONECT 105 29 CONECT 106 29 CONECT 107 30 CONECT 108 32 CONECT 109 34 CONECT 110 35 CONECT 111 35 CONECT 112 35 CONECT 113 36 CONECT 114 38 CONECT 115 40 CONECT 116 41 CONECT 117 41 CONECT 118 42 CONECT 119 43 CONECT 120 44 CONECT 121 45 CONECT 122 46 CONECT 123 47 CONECT 124 48 CONECT 125 49 CONECT 126 51 CONECT 127 51 CONECT 128 51 CONECT 129 52 CONECT 130 53 CONECT 131 54 CONECT 132 55 CONECT 133 55 CONECT 134 55 CONECT 135 57 CONECT 136 58 CONECT 137 58 CONECT 138 58 CONECT 139 60 CONECT 140 60 CONECT 141 61 CONECT 142 61 CONECT 143 63 CONECT 144 63 CONECT 145 63 CONECT 146 65 CONECT 147 66 CONECT 148 66 CONECT 149 67 CONECT 150 67 CONECT 151 68 CONECT 152 69 CONECT 153 70 CONECT 154 70 CONECT 155 70 CONECT 156 71 CONECT 157 73 CONECT 158 73 CONECT 159 73 MASTER 0 0 0 0 0 0 0 0 159 0 332 0 END SMILES for NP0024056 (Pregnane glycoside 8)[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@@]3([H])[C@]([H])(O[C@@]([H])(O[C@@]4([H])[C@]([H])(O[C@@]([H])(O[C@]5([H])C([H])([H])C6=C([H])C([H])([H])[C@@]7([H])[C@@]([H])(C([H])([H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]8(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]78O[H])[C@@]([H])(O[H])C([H])([H])[H])[C@@]6(C([H])([H])[H])C([H])([H])C5([H])[H])C([H])([H])[C@]4([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]3([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]2([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0024056 (Pregnane glycoside 8)InChI=1S/C53H86O20/c1-12-24(2)48(60)70-37-20-33-32(53(61)18-16-31(25(3)55)52(37,53)8)14-13-29-19-30(15-17-51(29,33)7)68-38-21-34(62-9)44(26(4)65-38)71-39-22-35(63-10)45(27(5)66-39)72-50-43(59)47(64-11)46(28(6)67-50)73-49-42(58)41(57)40(56)36(23-54)69-49/h12-13,25-28,30-47,49-50,54-59,61H,14-23H2,1-11H3/b24-12+/t25-,26+,27+,28+,30-,31+,32-,33+,34-,35-,36+,37+,38-,39-,40+,41-,42+,43+,44-,45-,46+,47-,49+,50-,51-,52-,53-/m0/s1 3D Structure for NP0024056 (Pregnane glycoside 8) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C53H86O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1043.2510 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1042.57125 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2R,5S,10S,11S,14S,15S,16R)-11-hydroxy-5-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-16-yl (2E)-2-methylbut-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2R,5S,10S,11S,14S,15S,16R)-11-hydroxy-5-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-16-yl (2E)-2-methylbut-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@@]3([H])[C@]([H])(O[C@@]([H])(O[C@@]4([H])[C@]([H])(O[C@@]([H])(O[C@]5([H])C([H])([H])C6=C([H])C([H])([H])[C@@]7([H])[C@@]([H])(C([H])([H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]8(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]78O[H])[C@@]([H])(O[H])C([H])([H])[H])[C@@]6(C([H])([H])[H])C([H])([H])C5([H])[H])C([H])([H])[C@]4([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]3([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]2([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H86O20/c1-12-24(2)48(60)70-37-20-33-32(53(61)18-16-31(25(3)55)52(37,53)8)14-13-29-19-30(15-17-51(29,33)7)68-38-21-34(62-9)44(26(4)65-38)71-39-22-35(63-10)45(27(5)66-39)72-50-43(59)47(64-11)46(28(6)67-50)73-49-42(58)41(57)40(56)36(23-54)69-49/h12-13,25-28,30-47,49-50,54-59,61H,14-23H2,1-11H3/b24-12+/t25-,26+,27+,28+,30-,31+,32-,33+,34-,35-,36+,37+,38-,39-,40+,41-,42+,43+,44-,45-,46+,47-,49+,50-,51-,52-,53-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QBZWQNYRBXPUOO-INOUEAJFSA-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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