Showing NP-Card for Apoptolidin D (NP0006891)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:48:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:56:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006891 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Apoptolidin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Apoptolidin D is found in Nocardiopsis sp. Apoptolidin D was first documented in 2007 (PMID: 17286376). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006891 (Apoptolidin D)
Mrv1652307012119073D
172176 0 0 0 0 999 V2000
4.7245 2.8805 1.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6897 2.3230 2.4139 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5287 1.1544 3.0533 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1776 -0.0431 2.0809 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7661 -0.1521 1.9566 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9923 -1.1009 1.0851 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6904 -0.8617 1.4983 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5995 -0.9538 0.7330 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2492 -2.3138 0.7474 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4739 -0.2295 1.4915 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5565 -0.9295 2.7343 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8551 -0.1236 0.9713 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6346 -1.4192 1.0894 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6257 -1.4247 2.2543 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0032 -1.5676 3.4771 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2596 -0.5935 4.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6244 -2.5448 2.0292 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9590 -3.7111 2.4882 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8626 -2.4445 2.8568 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6685 -1.2067 2.7012 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1328 -1.4610 2.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0580 -0.5200 2.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5022 -1.0240 2.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7936 0.8734 2.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3818 1.5078 1.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1043 0.9880 0.2230 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2927 0.7205 -0.4596 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2423 -0.3733 -1.2528 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4911 0.0321 -2.5718 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3646 2.2101 -0.4596 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2853 1.9925 -1.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0933 2.2569 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1164 1.3795 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0550 0.2089 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5733 0.0661 -1.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6644 -1.3197 -2.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9662 1.1405 -2.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9195 1.8347 -2.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3721 2.9324 -3.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1892 1.6254 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5991 2.7338 -0.4853 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0807 0.5084 -0.2018 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7741 -0.5567 -0.6983 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7177 -1.7713 -1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1466 0.0656 -0.9243 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3169 1.2787 -0.3291 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1168 -0.9752 -0.3770 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3970 -0.7944 -1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1079 -0.1400 1.1425 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2350 -0.8688 1.5107 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6247 -1.9186 0.5844 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6135 -1.5648 -0.4977 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8523 -1.3388 -1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4665 -2.6649 -0.7643 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4440 -0.3756 -0.1922 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2192 0.1107 -1.2243 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5776 0.0870 -0.8784 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4358 -0.7298 -1.7631 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8534 -0.2585 -1.7822 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0750 0.6555 -2.8221 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0808 0.1818 -3.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2289 0.4276 -0.5014 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6307 -0.4655 0.4923 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2043 1.3648 0.0414 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7429 2.7681 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0613 1.3810 -0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5326 0.6668 0.4333 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1623 2.0233 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2295 0.1229 1.7010 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1511 3.8735 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7792 3.1497 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6405 2.2900 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4245 0.8101 3.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6804 1.1728 3.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5300 -0.9068 2.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2289 0.8813 1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3926 -0.3771 3.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2275 -2.1311 1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3834 -2.6470 1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1064 0.7712 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3506 -1.1212 3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3666 0.4785 1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9694 -2.2813 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1928 -1.7029 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1953 -0.4873 2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7221 -0.8017 5.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8620 0.3958 4.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3040 -0.4414 4.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8619 -2.7029 0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8325 -4.3773 1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5266 -2.6046 3.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4621 -3.3787 2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3696 -0.5359 3.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3762 -0.6784 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4271 -2.5101 2.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9745 -0.3917 3.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5176 -2.0707 3.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0592 -0.9520 1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0008 1.5065 3.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2221 2.6141 1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4025 0.1884 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1842 -0.8159 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5961 1.6943 -2.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4740 1.4887 -4.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.4487 1.9990 -1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4668 2.2664 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0887 0.7355 -0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1145 -1.2852 -0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.4431 -3.0450 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9696 3.1021 -0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1673 2.4315 -2.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4240 2.6058 -2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0688 0.9758 -2.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9228 3.1214 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2871 1.5879 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3662 -0.7868 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6540 -1.7684 -2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4923 -1.2882 -3.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9258 -2.0185 -1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3939 1.3885 -3.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2704 2.9032 -3.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7175 3.9267 -2.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7156 2.7111 -4.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0562 0.1430 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7793 -2.7218 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2713 -1.8013 -2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4688 -1.7001 -2.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2586 0.1330 -2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4271 2.0176 -1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6821 -1.9577 -0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8113 0.2132 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0839 -1.6224 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1622 -0.9813 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0447 -1.2545 2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8199 -2.5717 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2308 -2.6792 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1165 -2.1763 -1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5291 -1.3047 -2.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.1162 -2.6764 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1379 -0.6768 0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6942 -0.3394 0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3616 -1.8033 -1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0917 -0.6907 -2.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5542 -1.1485 -1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0449 0.0303 -3.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7977 -0.7922 -4.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1895 0.9077 -4.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1444 1.0455 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6185 -0.5478 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8706 1.0738 1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9707 3.4866 -0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9271 3.0928 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6562 2.8966 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6087 0.7850 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9374 2.0848 1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3639 2.7534 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5075 2.2789 -0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 11 1 0 0 0 0
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13 14 1 0 0 0 0
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15 16 1 0 0 0 0
14 17 1 0 0 0 0
17 18 1 0 0 0 0
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13 92 1 0 0 0 0
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14 94 1 1 0 0 0
16 95 1 0 0 0 0
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16 97 1 0 0 0 0
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28111 1 6 0 0 0
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32116 1 6 0 0 0
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35120 1 1 0 0 0
36121 1 0 0 0 0
37122 1 6 0 0 0
38123 1 0 0 0 0
39124 1 6 0 0 0
40125 1 0 0 0 0
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M END
3D MOL for NP0006891 (Apoptolidin D)
RDKit 3D
172176 0 0 0 0 0 0 0 0999 V2000
4.7245 2.8805 1.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6897 2.3230 2.4139 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5287 1.1544 3.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1776 -0.0431 2.0809 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7661 -0.1521 1.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9923 -1.1009 1.0851 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6904 -0.8617 1.4983 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5995 -0.9538 0.7330 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2492 -2.3138 0.7474 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4739 -0.2295 1.4915 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5565 -0.9295 2.7343 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8551 -0.1236 0.9713 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6346 -1.4192 1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6257 -1.4247 2.2543 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0032 -1.5676 3.4771 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2596 -0.5935 4.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6244 -2.5448 2.0292 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9590 -3.7111 2.4882 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8626 -2.4445 2.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6685 -1.2067 2.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1328 -1.4610 2.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0580 -0.5200 2.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5022 -1.0240 2.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7936 0.8734 2.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3818 1.5078 1.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1043 0.9880 0.2230 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2927 0.7205 -0.4596 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2423 -0.3733 -1.2528 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4911 0.0321 -2.5718 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7502 0.5871 -2.7137 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.2824 0.4826 -4.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7607 0.1176 -1.7359 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.0259 1.0721 -0.7370 O 0 0 0 0 0 0 0 0 0 0 0 0
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-11.5401 -1.2421 -1.1494 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.1657 -2.2311 -1.9581 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.7741 -0.5567 -0.6983 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7177 -1.7713 -1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1466 0.0656 -0.9243 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3169 1.2787 -0.3291 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1168 -0.9752 -0.3770 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3970 -0.7944 -1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1079 -0.1400 1.1425 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2350 -0.8688 1.5107 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6247 -1.9186 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6135 -1.5648 -0.4977 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8523 -1.3388 -1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4665 -2.6649 -0.7643 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4440 -0.3756 -0.1922 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2192 0.1107 -1.2243 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5776 0.0870 -0.8784 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4358 -0.7298 -1.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.2043 1.3648 0.0414 C 0 0 1 0 0 0 0 0 0 0 0 0
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12.0613 1.3810 -0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5326 0.6668 0.4333 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1623 2.0233 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2295 0.1229 1.7010 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1511 3.8735 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7792 3.1497 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6405 2.2900 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4245 0.8101 3.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3939 1.3885 -3.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2704 2.9032 -3.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7175 3.9267 -2.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7156 2.7111 -4.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0562 0.1430 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7793 -2.7218 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2713 -1.8013 -2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4688 -1.7001 -2.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2586 0.1330 -2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4271 2.0176 -1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6821 -1.9577 -0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8113 0.2132 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0839 -1.6224 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1622 -0.9813 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0447 -1.2545 2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8199 -2.5717 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2308 -2.6792 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.5542 -1.1485 -1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0449 0.0303 -3.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7977 -0.7922 -4.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1895 0.9077 -4.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1444 1.0455 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6185 -0.5478 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8706 1.0738 1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.9271 3.0928 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6562 2.8966 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6087 0.7850 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9374 2.0848 1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3639 2.7534 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5075 2.2789 -0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
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8 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
14 17 1 0
17 18 1 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
22 24 1 0
24 25 2 0
25 26 1 0
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32 35 1 0
35 36 1 0
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26 39 1 0
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44 45 1 0
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61 64 1 0
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17 98 1 6
18 99 1 0
19100 1 0
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20102 1 0
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35120 1 1
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40125 1 0
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41128 1 0
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72164 1 0
73165 1 1
74166 1 0
74167 1 0
74168 1 0
76169 1 6
77170 1 0
77171 1 0
77172 1 0
M END
3D SDF for NP0006891 (Apoptolidin D)
Mrv1652307012119073D
172176 0 0 0 0 999 V2000
4.7245 2.8805 1.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6897 2.3230 2.4139 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5287 1.1544 3.0533 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1776 -0.0431 2.0809 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7661 -0.1521 1.9566 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9923 -1.1009 1.0851 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6904 -0.8617 1.4983 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5995 -0.9538 0.7330 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2492 -2.3138 0.7474 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4739 -0.2295 1.4915 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5565 -0.9295 2.7343 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8551 -0.1236 0.9713 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6346 -1.4192 1.0894 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6257 -1.4247 2.2543 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0032 -1.5676 3.4771 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2596 -0.5935 4.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6244 -2.5448 2.0292 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9590 -3.7111 2.4882 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8626 -2.4445 2.8568 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6685 -1.2067 2.7012 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1328 -1.4610 2.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0580 -0.5200 2.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5022 -1.0240 2.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7936 0.8734 2.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3818 1.5078 1.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1043 0.9880 0.2230 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2927 0.7205 -0.4596 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2423 -0.3733 -1.2528 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4911 0.0321 -2.5718 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7502 0.5871 -2.7137 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.2824 0.4826 -4.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7607 0.1176 -1.7359 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.0259 1.0721 -0.7370 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3325 1.5334 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5401 -1.2421 -1.1494 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.1657 -2.2311 -1.9581 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1117 -1.5508 -1.0133 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7430 -2.3591 0.0564 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3646 2.2101 -0.4596 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2853 1.9925 -1.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0933 2.2569 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1164 1.3795 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0550 0.2089 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5733 0.0661 -1.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6644 -1.3197 -2.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9662 1.1405 -2.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9195 1.8347 -2.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3721 2.9324 -3.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1892 1.6254 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5991 2.7338 -0.4853 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0807 0.5084 -0.2018 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7741 -0.5567 -0.6983 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7177 -1.7713 -1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1466 0.0656 -0.9243 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3169 1.2787 -0.3291 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1168 -0.9752 -0.3770 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3970 -0.7944 -1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1079 -0.1400 1.1425 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2350 -0.8688 1.5107 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6247 -1.9186 0.5844 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6135 -1.5648 -0.4977 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8523 -1.3388 -1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4665 -2.6649 -0.7643 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4440 -0.3756 -0.1922 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2192 0.1107 -1.2243 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5776 0.0870 -0.8784 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4358 -0.7298 -1.7631 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8534 -0.2585 -1.7822 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0750 0.6555 -2.8221 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0808 0.1818 -3.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2289 0.4276 -0.5014 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6307 -0.4655 0.4923 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2043 1.3648 0.0414 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7429 2.7681 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0613 1.3810 -0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5326 0.6668 0.4333 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1623 2.0233 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2295 0.1229 1.7010 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1511 3.8735 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7792 3.1497 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6405 2.2900 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4245 0.8101 3.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6804 1.1728 3.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5300 -0.9068 2.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2289 0.8813 1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3926 -0.3771 3.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2275 -2.1311 1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3834 -2.6470 1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1064 0.7712 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3506 -1.1212 3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3666 0.4785 1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9694 -2.2813 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1928 -1.7029 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1953 -0.4873 2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7221 -0.8017 5.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8620 0.3958 4.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3040 -0.4414 4.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8619 -2.7029 0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8325 -4.3773 1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5266 -2.6046 3.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4621 -3.3787 2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3696 -0.5359 3.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3762 -0.6784 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4271 -2.5101 2.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9745 -0.3917 3.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5176 -2.0707 3.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0592 -0.9520 1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0008 1.5065 3.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2221 2.6141 1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4025 0.1884 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1842 -0.8159 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5961 1.6943 -2.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4740 1.4887 -4.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5337 0.0135 -4.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2533 -0.0574 -4.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7451 0.0339 -2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4487 1.9990 -1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4668 2.2664 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0887 0.7355 -0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1145 -1.2852 -0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2303 -3.0329 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8684 -2.2493 -1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4431 -3.0450 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9696 3.1021 -0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1673 2.4315 -2.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4240 2.6058 -2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0688 0.9758 -2.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9228 3.1214 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2871 1.5879 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3662 -0.7868 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6540 -1.7684 -2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4923 -1.2882 -3.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9258 -2.0185 -1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3939 1.3885 -3.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2704 2.9032 -3.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7175 3.9267 -2.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7156 2.7111 -4.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0562 0.1430 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7793 -2.7218 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2713 -1.8013 -2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4688 -1.7001 -2.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2586 0.1330 -2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4271 2.0176 -1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6821 -1.9577 -0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8113 0.2132 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0839 -1.6224 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1622 -0.9813 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0447 -1.2545 2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8199 -2.5717 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2308 -2.6792 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1165 -2.1763 -1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5291 -1.3047 -2.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2405 -0.4184 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1162 -2.6764 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1379 -0.6768 0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6942 -0.3394 0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3616 -1.8033 -1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0917 -0.6907 -2.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5542 -1.1485 -1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0449 0.0303 -3.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7977 -0.7922 -4.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1895 0.9077 -4.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1444 1.0455 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6185 -0.5478 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8706 1.0738 1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9707 3.4866 -0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9271 3.0928 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6562 2.8966 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6087 0.7850 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9374 2.0848 1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3639 2.7534 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5075 2.2789 -0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 6 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
14 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
32 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
26 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
8 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
4 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 6 0 0 0
61 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
68 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
64 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
56 6 1 0 0 0 0
78 59 1 0 0 0 0
51 12 1 0 0 0 0
75 66 1 0 0 0 0
37 28 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
3 82 1 0 0 0 0
3 83 1 0 0 0 0
4 84 1 1 0 0 0
5 85 1 0 0 0 0
5 86 1 0 0 0 0
6 87 1 1 0 0 0
9 88 1 0 0 0 0
10 89 1 1 0 0 0
11 90 1 0 0 0 0
12 91 1 1 0 0 0
13 92 1 0 0 0 0
13 93 1 0 0 0 0
14 94 1 1 0 0 0
16 95 1 0 0 0 0
16 96 1 0 0 0 0
16 97 1 0 0 0 0
17 98 1 6 0 0 0
18 99 1 0 0 0 0
19100 1 0 0 0 0
19101 1 0 0 0 0
20102 1 0 0 0 0
20103 1 0 0 0 0
21104 1 0 0 0 0
23105 1 0 0 0 0
23106 1 0 0 0 0
23107 1 0 0 0 0
24108 1 0 0 0 0
25109 1 0 0 0 0
26110 1 1 0 0 0
28111 1 6 0 0 0
30112 1 1 0 0 0
31113 1 0 0 0 0
31114 1 0 0 0 0
31115 1 0 0 0 0
32116 1 6 0 0 0
34117 1 0 0 0 0
34118 1 0 0 0 0
34119 1 0 0 0 0
35120 1 1 0 0 0
36121 1 0 0 0 0
37122 1 6 0 0 0
38123 1 0 0 0 0
39124 1 6 0 0 0
40125 1 0 0 0 0
40126 1 0 0 0 0
40127 1 0 0 0 0
41128 1 0 0 0 0
42129 1 0 0 0 0
43130 1 0 0 0 0
45131 1 0 0 0 0
45132 1 0 0 0 0
45133 1 0 0 0 0
46134 1 0 0 0 0
48135 1 0 0 0 0
48136 1 0 0 0 0
48137 1 0 0 0 0
52138 1 6 0 0 0
53139 1 0 0 0 0
53140 1 0 0 0 0
53141 1 0 0 0 0
54142 1 6 0 0 0
55143 1 0 0 0 0
56144 1 6 0 0 0
57145 1 0 0 0 0
57146 1 0 0 0 0
57147 1 0 0 0 0
59148 1 1 0 0 0
60149 1 0 0 0 0
60150 1 0 0 0 0
62151 1 0 0 0 0
62152 1 0 0 0 0
62153 1 0 0 0 0
63154 1 0 0 0 0
64155 1 1 0 0 0
66156 1 1 0 0 0
67157 1 0 0 0 0
67158 1 0 0 0 0
68159 1 6 0 0 0
70160 1 0 0 0 0
70161 1 0 0 0 0
70162 1 0 0 0 0
71163 1 6 0 0 0
72164 1 0 0 0 0
73165 1 1 0 0 0
74166 1 0 0 0 0
74167 1 0 0 0 0
74168 1 0 0 0 0
76169 1 6 0 0 0
77170 1 0 0 0 0
77171 1 0 0 0 0
77172 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006891
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])([C@@]1([H])OC(=O)\C(=C(\[H])/C(=C(/[H])\C(\[H])=C([H])/[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])\C([H])=C(\[H])/C(=C([H])\C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C1([H])[H])/C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H])[C@]1(O[H])O[C@]([H])(C([H])([H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C3([H])[H])[C@](O[H])(C([H])([H])[H])C2([H])[H])C([H])([H])OC([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C57H94O21/c1-29-17-16-20-39(58)42(68-12)25-44(75-54(64)32(4)23-30(2)18-15-19-31(3)40(22-21-29)76-55-50(62)49(61)51(70-14)36(8)73-55)52(63)57(66)34(6)47(59)33(5)41(78-57)24-38(28-67-11)74-46-27-56(10,65)53(37(9)72-46)77-45-26-43(69-13)48(60)35(7)71-45/h15,17-19,21-23,31,33-53,55,58-63,65-66H,16,20,24-28H2,1-14H3/b19-15-,22-21-,29-17-,30-18-,32-23-/t31-,33+,34-,35-,36+,37+,38-,39+,40-,41-,42+,43-,44+,45+,46+,47+,48-,49+,50+,51+,52-,53+,55+,56+,57-/m1/s1
> <INCHI_KEY>
ONVFWWCNSIUNAP-QANIMUKJSA-N
> <FORMULA>
C57H94O21
> <MOLECULAR_WEIGHT>
1115.358
> <EXACT_MASS>
1114.628760047
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
172
> <JCHEM_AVERAGE_POLARIZABILITY>
121.70589133915334
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3Z,5Z,7Z,9R,10R,11Z,13Z,17S,18S,20S)-10-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-20-[(R)-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-(2-{[(2R,4S,5S,6S)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}-3-methoxypropyl)-3,5-dimethyloxan-2-yl](hydroxy)methyl]-17-hydroxy-18-methoxy-3,5,9,13-tetramethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one
> <ALOGPS_LOGP>
3.57
> <JCHEM_LOGP>
3.9998598063333315
> <ALOGPS_LOGS>
-4.22
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.175214218434094
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.766085863725475
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0361822352921415
> <JCHEM_POLAR_SURFACE_AREA>
289.66999999999996
> <JCHEM_REFRACTIVITY>
286.9632000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.74e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5Z,7Z,9R,10R,11Z,13Z,17S,18S,20S)-10-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-20-[(R)-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-(2-{[(2R,4S,5S,6S)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}-3-methoxypropyl)-3,5-dimethyloxan-2-yl](hydroxy)methyl]-17-hydroxy-18-methoxy-3,5,9,13-tetramethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006891 (Apoptolidin D)
RDKit 3D
172176 0 0 0 0 0 0 0 0999 V2000
4.7245 2.8805 1.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6897 2.3230 2.4139 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5287 1.1544 3.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1776 -0.0431 2.0809 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7661 -0.1521 1.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9923 -1.1009 1.0851 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6904 -0.8617 1.4983 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5995 -0.9538 0.7330 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2492 -2.3138 0.7474 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4739 -0.2295 1.4915 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5565 -0.9295 2.7343 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8551 -0.1236 0.9713 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6346 -1.4192 1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6257 -1.4247 2.2543 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0032 -1.5676 3.4771 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2596 -0.5935 4.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6244 -2.5448 2.0292 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9590 -3.7111 2.4882 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8626 -2.4445 2.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6685 -1.2067 2.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1328 -1.4610 2.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0580 -0.5200 2.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5022 -1.0240 2.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7936 0.8734 2.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3818 1.5078 1.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1043 0.9880 0.2230 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2927 0.7205 -0.4596 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2423 -0.3733 -1.2528 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4911 0.0321 -2.5718 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7502 0.5871 -2.7137 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.2824 0.4826 -4.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7607 0.1176 -1.7359 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.0259 1.0721 -0.7370 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3325 1.5334 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5401 -1.2421 -1.1494 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.1657 -2.2311 -1.9581 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1117 -1.5508 -1.0133 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7430 -2.3591 0.0564 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3646 2.2101 -0.4596 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2853 1.9925 -1.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0933 2.2569 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1164 1.3795 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0550 0.2089 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5733 0.0661 -1.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6644 -1.3197 -2.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9662 1.1405 -2.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9195 1.8347 -2.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3721 2.9324 -3.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1892 1.6254 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5991 2.7338 -0.4853 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0807 0.5084 -0.2018 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7741 -0.5567 -0.6983 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7177 -1.7713 -1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1466 0.0656 -0.9243 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3169 1.2787 -0.3291 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1168 -0.9752 -0.3770 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3970 -0.7944 -1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1079 -0.1400 1.1425 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2350 -0.8688 1.5107 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6247 -1.9186 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6135 -1.5648 -0.4977 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8523 -1.3388 -1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4665 -2.6649 -0.7643 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4440 -0.3756 -0.1922 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2192 0.1107 -1.2243 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5776 0.0870 -0.8784 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4358 -0.7298 -1.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8534 -0.2585 -1.7822 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0750 0.6555 -2.8221 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0808 0.1818 -3.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2289 0.4276 -0.5014 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6307 -0.4655 0.4923 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2043 1.3648 0.0414 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7429 2.7681 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0613 1.3810 -0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5326 0.6668 0.4333 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1623 2.0233 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2295 0.1229 1.7010 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1511 3.8735 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7792 3.1497 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6405 2.2900 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4245 0.8101 3.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6804 1.1728 3.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5300 -0.9068 2.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2289 0.8813 1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3926 -0.3771 3.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2275 -2.1311 1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3834 -2.6470 1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1064 0.7712 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3506 -1.1212 3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3666 0.4785 1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9694 -2.2813 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1928 -1.7029 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1953 -0.4873 2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7221 -0.8017 5.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8620 0.3958 4.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3040 -0.4414 4.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8619 -2.7029 0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8325 -4.3773 1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5266 -2.6046 3.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4621 -3.3787 2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3696 -0.5359 3.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0006891 (Apoptolidin D)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 4.724 2.881 1.665 0.00 0.00 C+0 HETATM 2 O UNK 0 5.690 2.323 2.414 0.00 0.00 O+0 HETATM 3 C UNK 0 5.529 1.154 3.053 0.00 0.00 C+0 HETATM 4 C UNK 0 5.178 -0.043 2.081 0.00 0.00 C+0 HETATM 5 C UNK 0 3.766 -0.152 1.957 0.00 0.00 C+0 HETATM 6 C UNK 0 2.992 -1.101 1.085 0.00 0.00 C+0 HETATM 7 O UNK 0 1.690 -0.862 1.498 0.00 0.00 O+0 HETATM 8 C UNK 0 0.600 -0.954 0.733 0.00 0.00 C+0 HETATM 9 O UNK 0 0.249 -2.314 0.747 0.00 0.00 O+0 HETATM 10 C UNK 0 -0.474 -0.230 1.492 0.00 0.00 C+0 HETATM 11 O UNK 0 -0.557 -0.930 2.734 0.00 0.00 O+0 HETATM 12 C UNK 0 -1.855 -0.124 0.971 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.635 -1.419 1.089 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.626 -1.425 2.254 0.00 0.00 C+0 HETATM 15 O UNK 0 -3.003 -1.568 3.477 0.00 0.00 O+0 HETATM 16 C UNK 0 -3.260 -0.594 4.414 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.624 -2.545 2.029 0.00 0.00 C+0 HETATM 18 O UNK 0 -3.959 -3.711 2.488 0.00 0.00 O+0 HETATM 19 C UNK 0 -5.863 -2.445 2.857 0.00 0.00 C+0 HETATM 20 C UNK 0 -6.668 -1.207 2.701 0.00 0.00 C+0 HETATM 21 C UNK 0 -8.133 -1.461 2.769 0.00 0.00 C+0 HETATM 22 C UNK 0 -9.058 -0.520 2.712 0.00 0.00 C+0 HETATM 23 C UNK 0 -10.502 -1.024 2.818 0.00 0.00 C+0 HETATM 24 C UNK 0 -8.794 0.873 2.626 0.00 0.00 C+0 HETATM 25 C UNK 0 -8.382 1.508 1.551 0.00 0.00 C+0 HETATM 26 C UNK 0 -8.104 0.988 0.223 0.00 0.00 C+0 HETATM 27 O UNK 0 -9.293 0.721 -0.460 0.00 0.00 O+0 HETATM 28 C UNK 0 -9.242 -0.373 -1.253 0.00 0.00 C+0 HETATM 29 O UNK 0 -9.491 0.032 -2.572 0.00 0.00 O+0 HETATM 30 C UNK 0 -10.750 0.587 -2.714 0.00 0.00 C+0 HETATM 31 C UNK 0 -11.282 0.483 -4.109 0.00 0.00 C+0 HETATM 32 C UNK 0 -11.761 0.118 -1.736 0.00 0.00 C+0 HETATM 33 O UNK 0 -12.026 1.072 -0.737 0.00 0.00 O+0 HETATM 34 C UNK 0 -13.332 1.533 -0.798 0.00 0.00 C+0 HETATM 35 C UNK 0 -11.540 -1.242 -1.149 0.00 0.00 C+0 HETATM 36 O UNK 0 -12.166 -2.231 -1.958 0.00 0.00 O+0 HETATM 37 C UNK 0 -10.112 -1.551 -1.013 0.00 0.00 C+0 HETATM 38 O UNK 0 -9.743 -2.359 0.056 0.00 0.00 O+0 HETATM 39 C UNK 0 -7.365 2.210 -0.460 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.285 1.992 -1.913 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.093 2.257 0.300 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.116 1.379 0.231 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.055 0.209 -0.583 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.573 0.066 -1.812 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.664 -1.320 -2.414 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.966 1.141 -2.580 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.920 1.835 -2.185 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.372 2.932 -3.067 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.189 1.625 -0.909 0.00 0.00 C+0 HETATM 50 O UNK 0 -1.599 2.734 -0.485 0.00 0.00 O+0 HETATM 51 O UNK 0 -2.081 0.508 -0.202 0.00 0.00 O+0 HETATM 52 C UNK 0 0.774 -0.557 -0.698 0.00 0.00 C+0 HETATM 53 C UNK 0 0.718 -1.771 -1.598 0.00 0.00 C+0 HETATM 54 C UNK 0 2.147 0.066 -0.924 0.00 0.00 C+0 HETATM 55 O UNK 0 2.317 1.279 -0.329 0.00 0.00 O+0 HETATM 56 C UNK 0 3.117 -0.975 -0.377 0.00 0.00 C+0 HETATM 57 C UNK 0 4.397 -0.794 -1.055 0.00 0.00 C+0 HETATM 58 O UNK 0 6.108 -0.140 1.143 0.00 0.00 O+0 HETATM 59 C UNK 0 7.235 -0.869 1.511 0.00 0.00 C+0 HETATM 60 C UNK 0 7.625 -1.919 0.584 0.00 0.00 C+0 HETATM 61 C UNK 0 8.614 -1.565 -0.498 0.00 0.00 C+0 HETATM 62 C UNK 0 7.852 -1.339 -1.780 0.00 0.00 C+0 HETATM 63 O UNK 0 9.466 -2.665 -0.764 0.00 0.00 O+0 HETATM 64 C UNK 0 9.444 -0.376 -0.192 0.00 0.00 C+0 HETATM 65 O UNK 0 10.219 0.111 -1.224 0.00 0.00 O+0 HETATM 66 C UNK 0 11.578 0.087 -0.878 0.00 0.00 C+0 HETATM 67 C UNK 0 12.436 -0.730 -1.763 0.00 0.00 C+0 HETATM 68 C UNK 0 13.853 -0.259 -1.782 0.00 0.00 C+0 HETATM 69 O UNK 0 14.075 0.656 -2.822 0.00 0.00 O+0 HETATM 70 C UNK 0 15.081 0.182 -3.670 0.00 0.00 C+0 HETATM 71 C UNK 0 14.229 0.428 -0.501 0.00 0.00 C+0 HETATM 72 O UNK 0 14.631 -0.466 0.492 0.00 0.00 O+0 HETATM 73 C UNK 0 13.204 1.365 0.041 0.00 0.00 C+0 HETATM 74 C UNK 0 13.743 2.768 0.101 0.00 0.00 C+0 HETATM 75 O UNK 0 12.061 1.381 -0.779 0.00 0.00 O+0 HETATM 76 C UNK 0 8.533 0.667 0.433 0.00 0.00 C+0 HETATM 77 C UNK 0 9.162 2.023 0.521 0.00 0.00 C+0 HETATM 78 O UNK 0 8.229 0.123 1.701 0.00 0.00 O+0 HETATM 79 H UNK 0 5.151 3.874 1.280 0.00 0.00 H+0 HETATM 80 H UNK 0 3.779 3.150 2.128 0.00 0.00 H+0 HETATM 81 H UNK 0 4.641 2.290 0.714 0.00 0.00 H+0 HETATM 82 H UNK 0 6.425 0.810 3.605 0.00 0.00 H+0 HETATM 83 H UNK 0 4.680 1.173 3.758 0.00 0.00 H+0 HETATM 84 H UNK 0 5.530 -0.907 2.863 0.00 0.00 H+0 HETATM 85 H UNK 0 3.229 0.881 1.889 0.00 0.00 H+0 HETATM 86 H UNK 0 3.393 -0.377 3.067 0.00 0.00 H+0 HETATM 87 H UNK 0 3.228 -2.131 1.375 0.00 0.00 H+0 HETATM 88 H UNK 0 0.383 -2.647 1.654 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.106 0.771 1.746 0.00 0.00 H+0 HETATM 90 H UNK 0 0.351 -1.121 3.083 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.367 0.479 1.835 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.969 -2.281 1.309 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.193 -1.703 0.199 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.195 -0.487 2.240 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.722 -0.802 5.378 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.862 0.396 4.101 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.304 -0.441 4.689 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.862 -2.703 0.976 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.833 -4.377 1.791 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.527 -2.605 3.924 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.462 -3.379 2.640 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.370 -0.536 3.573 0.00 0.00 H+0 HETATM 103 H UNK 0 -6.376 -0.678 1.829 0.00 0.00 H+0 HETATM 104 H UNK 0 -8.427 -2.510 2.874 0.00 0.00 H+0 HETATM 105 H UNK 0 -10.975 -0.392 3.614 0.00 0.00 H+0 HETATM 106 H UNK 0 -10.518 -2.071 3.172 0.00 0.00 H+0 HETATM 107 H UNK 0 -11.059 -0.952 1.894 0.00 0.00 H+0 HETATM 108 H UNK 0 -9.001 1.506 3.551 0.00 0.00 H+0 HETATM 109 H UNK 0 -8.222 2.614 1.742 0.00 0.00 H+0 HETATM 110 H UNK 0 -7.402 0.188 0.168 0.00 0.00 H+0 HETATM 111 H UNK 0 -8.184 -0.816 -1.275 0.00 0.00 H+0 HETATM 112 H UNK 0 -10.596 1.694 -2.515 0.00 0.00 H+0 HETATM 113 H UNK 0 -11.474 1.489 -4.578 0.00 0.00 H+0 HETATM 114 H UNK 0 -10.534 0.014 -4.807 0.00 0.00 H+0 HETATM 115 H UNK 0 -12.253 -0.057 -4.167 0.00 0.00 H+0 HETATM 116 H UNK 0 -12.745 0.034 -2.295 0.00 0.00 H+0 HETATM 117 H UNK 0 -13.449 1.999 -1.796 0.00 0.00 H+0 HETATM 118 H UNK 0 -13.467 2.266 0.015 0.00 0.00 H+0 HETATM 119 H UNK 0 -14.089 0.736 -0.631 0.00 0.00 H+0 HETATM 120 H UNK 0 -12.114 -1.285 -0.192 0.00 0.00 H+0 HETATM 121 H UNK 0 -12.230 -3.033 -1.353 0.00 0.00 H+0 HETATM 122 H UNK 0 -9.868 -2.249 -1.913 0.00 0.00 H+0 HETATM 123 H UNK 0 -10.443 -3.045 0.166 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.970 3.102 -0.175 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.167 2.432 -2.463 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.424 2.606 -2.329 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.069 0.976 -2.269 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.923 3.121 1.005 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.287 1.588 0.979 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.366 -0.787 -0.176 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.654 -1.768 -2.196 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.492 -1.288 -3.498 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.926 -2.018 -1.988 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.394 1.389 -3.563 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.270 2.903 -3.117 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.717 3.927 -2.739 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.716 2.711 -4.113 0.00 0.00 H+0 HETATM 138 H UNK 0 0.056 0.143 -1.083 0.00 0.00 H+0 HETATM 139 H UNK 0 0.779 -2.722 -1.042 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.271 -1.801 -2.144 0.00 0.00 H+0 HETATM 141 H UNK 0 1.469 -1.700 -2.421 0.00 0.00 H+0 HETATM 142 H UNK 0 2.259 0.133 -2.021 0.00 0.00 H+0 HETATM 143 H UNK 0 2.427 2.018 -1.004 0.00 0.00 H+0 HETATM 144 H UNK 0 2.682 -1.958 -0.796 0.00 0.00 H+0 HETATM 145 H UNK 0 4.811 0.213 -1.092 0.00 0.00 H+0 HETATM 146 H UNK 0 5.084 -1.622 -0.846 0.00 0.00 H+0 HETATM 147 H UNK 0 4.162 -0.981 -2.181 0.00 0.00 H+0 HETATM 148 H UNK 0 7.045 -1.254 2.560 0.00 0.00 H+0 HETATM 149 H UNK 0 6.820 -2.572 0.201 0.00 0.00 H+0 HETATM 150 H UNK 0 8.231 -2.679 1.230 0.00 0.00 H+0 HETATM 151 H UNK 0 7.117 -2.176 -1.974 0.00 0.00 H+0 HETATM 152 H UNK 0 8.529 -1.305 -2.662 0.00 0.00 H+0 HETATM 153 H UNK 0 7.240 -0.418 -1.741 0.00 0.00 H+0 HETATM 154 H UNK 0 10.116 -2.676 -0.004 0.00 0.00 H+0 HETATM 155 H UNK 0 10.138 -0.677 0.657 0.00 0.00 H+0 HETATM 156 H UNK 0 11.694 -0.339 0.165 0.00 0.00 H+0 HETATM 157 H UNK 0 12.362 -1.803 -1.420 0.00 0.00 H+0 HETATM 158 H UNK 0 12.092 -0.691 -2.849 0.00 0.00 H+0 HETATM 159 H UNK 0 14.554 -1.149 -1.914 0.00 0.00 H+0 HETATM 160 H UNK 0 16.045 0.030 -3.168 0.00 0.00 H+0 HETATM 161 H UNK 0 14.798 -0.792 -4.127 0.00 0.00 H+0 HETATM 162 H UNK 0 15.190 0.908 -4.494 0.00 0.00 H+0 HETATM 163 H UNK 0 15.144 1.046 -0.733 0.00 0.00 H+0 HETATM 164 H UNK 0 15.618 -0.548 0.560 0.00 0.00 H+0 HETATM 165 H UNK 0 12.871 1.074 1.062 0.00 0.00 H+0 HETATM 166 H UNK 0 12.971 3.487 -0.268 0.00 0.00 H+0 HETATM 167 H UNK 0 13.927 3.093 1.169 0.00 0.00 H+0 HETATM 168 H UNK 0 14.656 2.897 -0.511 0.00 0.00 H+0 HETATM 169 H UNK 0 7.609 0.785 -0.166 0.00 0.00 H+0 HETATM 170 H UNK 0 9.937 2.085 1.289 0.00 0.00 H+0 HETATM 171 H UNK 0 8.364 2.753 0.776 0.00 0.00 H+0 HETATM 172 H UNK 0 9.508 2.279 -0.499 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 1 3 CONECT 3 2 4 82 83 CONECT 4 3 5 58 84 CONECT 5 4 6 85 86 CONECT 6 5 7 56 87 CONECT 7 6 8 CONECT 8 7 9 10 52 CONECT 9 8 88 CONECT 10 8 11 12 89 CONECT 11 10 90 CONECT 12 10 13 51 91 CONECT 13 12 14 92 93 CONECT 14 13 15 17 94 CONECT 15 14 16 CONECT 16 15 95 96 97 CONECT 17 14 18 19 98 CONECT 18 17 99 CONECT 19 17 20 100 101 CONECT 20 19 21 102 103 CONECT 21 20 22 104 CONECT 22 21 23 24 CONECT 23 22 105 106 107 CONECT 24 22 25 108 CONECT 25 24 26 109 CONECT 26 25 27 39 110 CONECT 27 26 28 CONECT 28 27 29 37 111 CONECT 29 28 30 CONECT 30 29 31 32 112 CONECT 31 30 113 114 115 CONECT 32 30 33 35 116 CONECT 33 32 34 CONECT 34 33 117 118 119 CONECT 35 32 36 37 120 CONECT 36 35 121 CONECT 37 35 38 28 122 CONECT 38 37 123 CONECT 39 26 40 41 124 CONECT 40 39 125 126 127 CONECT 41 39 42 128 CONECT 42 41 43 129 CONECT 43 42 44 130 CONECT 44 43 45 46 CONECT 45 44 131 132 133 CONECT 46 44 47 134 CONECT 47 46 48 49 CONECT 48 47 135 136 137 CONECT 49 47 50 51 CONECT 50 49 CONECT 51 49 12 CONECT 52 8 53 54 138 CONECT 53 52 139 140 141 CONECT 54 52 55 56 142 CONECT 55 54 143 CONECT 56 54 57 6 144 CONECT 57 56 145 146 147 CONECT 58 4 59 CONECT 59 58 60 78 148 CONECT 60 59 61 149 150 CONECT 61 60 62 63 64 CONECT 62 61 151 152 153 CONECT 63 61 154 CONECT 64 61 65 76 155 CONECT 65 64 66 CONECT 66 65 67 75 156 CONECT 67 66 68 157 158 CONECT 68 67 69 71 159 CONECT 69 68 70 CONECT 70 69 160 161 162 CONECT 71 68 72 73 163 CONECT 72 71 164 CONECT 73 71 74 75 165 CONECT 74 73 166 167 168 CONECT 75 73 66 CONECT 76 64 77 78 169 CONECT 77 76 170 171 172 CONECT 78 76 59 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 3 CONECT 83 3 CONECT 84 4 CONECT 85 5 CONECT 86 5 CONECT 87 6 CONECT 88 9 CONECT 89 10 CONECT 90 11 CONECT 91 12 CONECT 92 13 CONECT 93 13 CONECT 94 14 CONECT 95 16 CONECT 96 16 CONECT 97 16 CONECT 98 17 CONECT 99 18 CONECT 100 19 CONECT 101 19 CONECT 102 20 CONECT 103 20 CONECT 104 21 CONECT 105 23 CONECT 106 23 CONECT 107 23 CONECT 108 24 CONECT 109 25 CONECT 110 26 CONECT 111 28 CONECT 112 30 CONECT 113 31 CONECT 114 31 CONECT 115 31 CONECT 116 32 CONECT 117 34 CONECT 118 34 CONECT 119 34 CONECT 120 35 CONECT 121 36 CONECT 122 37 CONECT 123 38 CONECT 124 39 CONECT 125 40 CONECT 126 40 CONECT 127 40 CONECT 128 41 CONECT 129 42 CONECT 130 43 CONECT 131 45 CONECT 132 45 CONECT 133 45 CONECT 134 46 CONECT 135 48 CONECT 136 48 CONECT 137 48 CONECT 138 52 CONECT 139 53 CONECT 140 53 CONECT 141 53 CONECT 142 54 CONECT 143 55 CONECT 144 56 CONECT 145 57 CONECT 146 57 CONECT 147 57 CONECT 148 59 CONECT 149 60 CONECT 150 60 CONECT 151 62 CONECT 152 62 CONECT 153 62 CONECT 154 63 CONECT 155 64 CONECT 156 66 CONECT 157 67 CONECT 158 67 CONECT 159 68 CONECT 160 70 CONECT 161 70 CONECT 162 70 CONECT 163 71 CONECT 164 72 CONECT 165 73 CONECT 166 74 CONECT 167 74 CONECT 168 74 CONECT 169 76 CONECT 170 77 CONECT 171 77 CONECT 172 77 MASTER 0 0 0 0 0 0 0 0 172 0 352 0 END SMILES for NP0006891 (Apoptolidin D)[H]O[C@]([H])([C@@]1([H])OC(=O)\C(=C(\[H])/C(=C(/[H])\C(\[H])=C([H])/[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])\C([H])=C(\[H])/C(=C([H])\C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C1([H])[H])/C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H])[C@]1(O[H])O[C@]([H])(C([H])([H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C3([H])[H])[C@](O[H])(C([H])([H])[H])C2([H])[H])C([H])([H])OC([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])C([H])([H])[H] INCHI for NP0006891 (Apoptolidin D)InChI=1S/C57H94O21/c1-29-17-16-20-39(58)42(68-12)25-44(75-54(64)32(4)23-30(2)18-15-19-31(3)40(22-21-29)76-55-50(62)49(61)51(70-14)36(8)73-55)52(63)57(66)34(6)47(59)33(5)41(78-57)24-38(28-67-11)74-46-27-56(10,65)53(37(9)72-46)77-45-26-43(69-13)48(60)35(7)71-45/h15,17-19,21-23,31,33-53,55,58-63,65-66H,16,20,24-28H2,1-14H3/b19-15-,22-21-,29-17-,30-18-,32-23-/t31-,33+,34-,35-,36+,37+,38-,39+,40-,41-,42+,43-,44+,45+,46+,47+,48-,49+,50+,51+,52-,53+,55+,56+,57-/m1/s1 3D Structure for NP0006891 (Apoptolidin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C57H94O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1115.3580 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1114.62876 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3Z,5Z,7Z,9R,10R,11Z,13Z,17S,18S,20S)-10-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-20-[(R)-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-(2-{[(2R,4S,5S,6S)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}-3-methoxypropyl)-3,5-dimethyloxan-2-yl](hydroxy)methyl]-17-hydroxy-18-methoxy-3,5,9,13-tetramethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3Z,5Z,7Z,9R,10R,11Z,13Z,17S,18S,20S)-10-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-20-[(R)-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-(2-{[(2R,4S,5S,6S)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}-3-methoxypropyl)-3,5-dimethyloxan-2-yl](hydroxy)methyl]-17-hydroxy-18-methoxy-3,5,9,13-tetramethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC[C@@H](C[C@H]1O[C@@](O)([C@H](O)[C@@H]2C[C@H](OC)[C@@H](O)CC\C=C(\C)/C=C\[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3O)[C@H](C)\C=C/C=C(/C)\C=C(C)/C(=O)O2)[C@H](C)[C@@H](O)[C@H]1C)O[C@H]1C[C@](C)(O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@H](C)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H94O21/c1-29-17-16-20-39(58)42(68-12)25-44(75-54(64)32(4)23-30(2)18-15-19-31(3)40(22-21-29)76-55-50(62)49(61)51(70-14)36(8)73-55)52(63)57(66)34(6)47(59)33(5)41(78-57)24-38(28-67-11)74-46-27-56(10,65)53(37(9)72-46)77-45-26-43(69-13)48(60)35(7)71-45/h15,17-19,21-23,31,33-53,55,58-63,65-66H,16,20,24-28H2,1-14H3/b19-15-,22-21-,29-17-,30-18-,32-23-/t31-,33+,34-,35-,36+,37+,38-,39+,40-,41-,42+,43-,44+,45+,46+,47+,48-,49+,50+,51+,52-,53+,55+,56+,57-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ONVFWWCNSIUNAP-QANIMUKJSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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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