Showing NP-Card for pursaethoside C (NP0028408)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 20:18:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:55:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0028408 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | pursaethoside C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | pursaethoside C is found in Entada pursaetha. It was first documented in 2005 (Tapondjou, A. L., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0028408 (pursaethoside C)
Mrv1652306192122183D
182191 0 0 0 0 999 V2000
-0.6574 2.8301 -7.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9631 3.3291 -6.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8613 0.9561 -6.1808 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4840 0.3084 -4.8237 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1764 0.7524 -4.4477 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7874 0.3142 -3.1398 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2087 -0.8350 -3.2880 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7115 -1.3424 -1.9380 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3274 -0.2397 -1.0233 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6882 0.1605 -1.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3083 0.9542 -0.9446 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8029 2.0203 0.0501 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8705 1.4400 1.4643 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7753 0.1847 1.6236 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2536 0.6713 1.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4733 -0.8323 0.4534 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4008 -2.0575 0.5538 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5412 -2.5992 1.9426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 -1.9969 3.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4343 -5.1862 6.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5637 -3.9210 6.8466 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9753 -2.5112 6.8971 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9696 -1.8062 5.5171 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.2886 -0.1198 5.6809 C 0 0 2 0 0 0 0 0 0 0 0 0
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8.5201 -0.3098 6.4607 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.7400 1.9336 5.6396 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8474 3.3379 5.9304 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2902 1.4274 5.7558 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4722 1.9295 4.6802 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9919 3.2541 4.8775 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5494 3.2711 4.8673 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1313 4.3350 3.9790 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3555 5.2027 3.6972 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2899 5.8279 2.4120 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5414 6.3044 4.7531 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4899 7.2625 4.5891 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4379 4.1386 3.7095 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7596 4.6616 3.8578 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2150 -0.4596 5.6155 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9029 -0.6219 6.1736 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1243 0.2600 4.2524 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3898 1.4727 4.4795 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5089 -0.5770 3.0663 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0211 -0.7735 3.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2209 1.5128 -2.3166 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8225 2.3189 -3.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4061 2.4880 -2.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4963 -1.1131 -4.9362 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7888 -1.6423 -5.2588 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7108 -3.1793 -5.2485 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2700 -3.7191 -3.9969 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2859 -3.8236 -3.0006 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6220 -2.5487 -2.4415 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6221 -2.0879 -1.5312 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5943 -2.9407 -0.2622 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2431 -3.0597 0.1955 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7270 -5.2404 0.4906 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8129 -4.8298 -1.9126 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.7395 2.9896 -7.7349 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5542 3.1995 -6.3197 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2000 2.0997 -6.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1972 0.6286 -4.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2676 -1.6697 -3.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1333 -1.8173 -1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4443 -2.1371 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5028 -0.4957 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6871 0.0911 -2.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1097 2.8659 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1613 1.2076 1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1944 2.2369 2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4268 1.5289 2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5405 1.0229 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9655 -0.1103 1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4687 -1.2239 0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0060 -2.8657 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4090 -1.8417 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0055 -3.5814 1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8283 -4.1478 4.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1825 -6.8275 4.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9581 -2.5698 7.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6107 -0.4334 4.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.2021 -2.1399 7.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1925 -0.7526 8.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9146 0.0858 7.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3754 1.4969 7.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9606 2.6165 6.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1149 1.8026 4.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6306 3.8238 5.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8498 1.7378 6.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3161 3.6660 5.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7481 3.8766 3.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3040 4.8800 4.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6815 6.5886 2.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4842 6.8387 4.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5073 5.9189 5.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6306 7.9558 5.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4317 3.5642 2.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9015 5.2160 3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7174 0.2155 6.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6800 3.8451 -10.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6706 4.8784 -9.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8405 3.4425 -7.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8718 3.4417 -8.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6924 4.1601 -6.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
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11 12 1 6 0 0 0
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M END
3D MOL for NP0028408 (pursaethoside C)
RDKit 3D
182191 0 0 0 0 0 0 0 0999 V2000
-0.6574 2.8301 -7.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9631 3.3291 -6.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2205 4.5304 -6.4081 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9063 2.4249 -6.1112 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8613 0.9561 -6.1808 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4840 0.3084 -4.8237 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1764 0.7524 -4.4477 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7874 0.3142 -3.1398 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2087 -0.8350 -3.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7115 -1.3424 -1.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3274 -0.2397 -1.0233 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6882 0.1605 -1.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3083 0.9542 -0.9446 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8029 2.0203 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8705 1.4400 1.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7753 0.1847 1.6236 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2536 0.6713 1.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4733 -0.8323 0.4534 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4008 -2.0575 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5412 -2.5992 1.9426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 -1.9969 3.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2574 -2.6953 4.4591 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8159 -4.1453 4.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
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54147 1 0
M END
3D SDF for NP0028408 (pursaethoside C)
Mrv1652306192122183D
182191 0 0 0 0 999 V2000
-0.6574 2.8301 -7.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9631 3.3291 -6.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8613 0.9561 -6.1808 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4840 0.3084 -4.8237 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1764 0.7524 -4.4477 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7874 0.3142 -3.1398 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2087 -0.8350 -3.2880 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7115 -1.3424 -1.9380 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3274 -0.2397 -1.0233 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6882 0.1605 -1.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3083 0.9542 -0.9446 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8029 2.0203 0.0501 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8705 1.4400 1.4643 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7753 0.1847 1.6236 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2536 0.6713 1.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4733 -0.8323 0.4534 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4008 -2.0575 0.5538 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.2902 1.4274 5.7558 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4722 1.9295 4.6802 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9919 3.2541 4.8775 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5494 3.2711 4.8673 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1313 4.3350 3.9790 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3555 5.2027 3.6972 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2899 5.8279 2.4120 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5414 6.3044 4.7531 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4899 7.2625 4.5891 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4379 4.1386 3.7095 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.7395 2.9896 -7.7349 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5542 3.1995 -6.3197 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2000 2.0997 -6.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0341 3.6705 -7.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8233 2.3793 -8.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7723 2.8531 -5.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1141 0.6820 -6.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1972 0.6286 -4.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6634 -0.0675 -2.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2676 -1.6697 -3.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0368 -0.5400 -3.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1333 -1.8173 -1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4443 -2.1371 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5028 -0.4957 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9844 1.1844 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6871 0.0911 -2.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5948 0.5262 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1097 2.8659 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7693 2.4414 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1613 1.2076 1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1944 2.2369 2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4268 1.5289 2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5405 1.0229 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9655 -0.1103 1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4687 -1.2239 0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0060 -2.8657 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4090 -1.8417 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0055 -3.5814 1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2188 -2.8182 4.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2048 -4.7601 3.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8283 -4.1478 4.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7013 -6.6707 6.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1825 -6.8275 4.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6778 -5.9667 5.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7955 -4.3058 6.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9400 -5.8594 5.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4611 -5.6937 7.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5100 -4.3649 7.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6322 -3.8510 6.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5485 -1.9235 7.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9581 -2.5698 7.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6107 -0.4334 4.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8390 -0.5985 5.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2021 -2.1399 7.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1925 -0.7526 8.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9146 0.0858 7.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3754 1.4969 7.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9606 2.6165 6.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1149 1.8026 4.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6306 3.8238 5.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8498 1.7378 6.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3161 3.6660 5.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7481 3.8766 3.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3040 4.8800 4.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6815 6.5886 2.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4842 6.8387 4.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5073 5.9189 5.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6306 7.9558 5.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4317 3.5642 2.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9015 5.2160 3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7174 0.2155 6.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4218 0.1977 5.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1470 0.5465 4.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0394 2.1126 4.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5318 0.1700 3.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2422 -1.4278 4.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5214 -1.2322 2.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3520 2.8600 -3.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5949 1.6936 -3.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3137 3.0705 -2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1673 2.0294 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8969 2.7768 -2.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0777 3.4175 -1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5068 -1.3145 -4.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9599 -3.4968 -5.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6619 -3.6390 -5.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1959 -4.2161 -3.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6467 -2.0726 -2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8566 -1.0498 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1541 -2.4510 0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 -3.8393 0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2853 -4.2907 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8165 -6.1341 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7285 -4.9815 -1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3485 -6.0449 -2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5191 -1.4741 -7.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6712 -1.3173 -7.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0117 0.7503 -5.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5509 0.9657 -7.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2480 1.4283 -9.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6853 1.6481 -10.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6800 3.8451 -10.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6706 4.8784 -9.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8405 3.4425 -7.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0945 5.4251 -8.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8718 3.4417 -8.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6924 4.1601 -6.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
9 8 1 0 0 0 0
9 10 1 0 0 0 0
11 12 1 6 0 0 0
8 59 1 0 0 0 0
59 60 1 6 0 0 0
22 23 1 0 0 0 0
29 28 1 0 0 0 0
28 27 1 0 0 0 0
27 24 1 0 0 0 0
24 23 1 0 0 0 0
11 18 1 0 0 0 0
24 25 1 6 0 0 0
8 7 1 0 0 0 0
29 30 1 6 0 0 0
13 14 1 0 0 0 0
59 61 1 0 0 0 0
14 15 1 0 0 0 0
32 30 1 0 0 0 0
5 77 1 0 0 0 0
30 31 2 0 0 0 0
77 75 1 0 0 0 0
75 76 1 0 0 0 0
75 63 1 0 0 0 0
24 26 1 0 0 0 0
63 62 1 0 0 0 0
4 2 1 0 0 0 0
62 6 1 0 0 0 0
2 1 1 0 0 0 0
2 3 2 0 0 0 0
77 78 1 0 0 0 0
63 64 1 0 0 0 0
5 4 1 0 0 0 0
64 65 1 0 0 0 0
82 83 1 0 0 0 0
84 85 1 0 0 0 0
86 87 1 0 0 0 0
79 86 1 0 0 0 0
86 84 1 0 0 0 0
84 82 1 0 0 0 0
82 81 1 0 0 0 0
81 80 1 0 0 0 0
66 73 1 0 0 0 0
73 71 1 0 0 0 0
71 69 1 0 0 0 0
69 68 1 0 0 0 0
68 67 1 0 0 0 0
67 66 1 0 0 0 0
69 70 1 0 0 0 0
71 72 1 0 0 0 0
73 74 1 0 0 0 0
80 79 1 0 0 0 0
6 5 1 0 0 0 0
13102 1 1 0 0 0
15 16 1 0 0 0 0
57 58 1 1 0 0 0
18 16 1 0 0 0 0
59 13 1 0 0 0 0
11 10 1 0 0 0 0
11 13 1 0 0 0 0
33 42 1 0 0 0 0
42 40 1 0 0 0 0
40 38 1 0 0 0 0
38 35 1 0 0 0 0
35 34 1 0 0 0 0
34 33 1 0 0 0 0
38 39 1 0 0 0 0
40 41 1 0 0 0 0
42 43 1 0 0 0 0
18110 1 1 0 0 0
36 37 1 0 0 0 0
16 17 1 1 0 0 0
21 57 1 0 0 0 0
18 19 1 0 0 0 0
16 57 1 0 0 0 0
21 20 2 0 0 0 0
20 19 1 0 0 0 0
21 22 1 0 0 0 0
57 55 1 0 0 0 0
47 51 1 0 0 0 0
51 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 6 0 0 0
47 49 1 0 0 0 0
51 52 1 0 0 0 0
44 43 1 0 0 0 0
55 53 1 0 0 0 0
49 50 1 0 0 0 0
53 29 1 0 0 0 0
55 56 1 0 0 0 0
22 29 1 0 0 0 0
53 54 1 0 0 0 0
79 78 1 0 0 0 0
6 7 1 0 0 0 0
66 65 1 0 0 0 0
35 36 1 0 0 0 0
33 32 1 0 0 0 0
79174 1 1 0 0 0
82177 1 6 0 0 0
83178 1 0 0 0 0
84179 1 1 0 0 0
85180 1 0 0 0 0
86181 1 6 0 0 0
87182 1 0 0 0 0
81175 1 0 0 0 0
81176 1 0 0 0 0
4 91 1 0 0 0 0
6 93 1 1 0 0 0
75171 1 6 0 0 0
77173 1 1 0 0 0
5 92 1 6 0 0 0
63159 1 1 0 0 0
9 95 1 0 0 0 0
9 96 1 0 0 0 0
8 94 1 1 0 0 0
10 97 1 0 0 0 0
10 98 1 0 0 0 0
14103 1 0 0 0 0
14104 1 0 0 0 0
15105 1 0 0 0 0
15106 1 0 0 0 0
20113 1 0 0 0 0
19111 1 0 0 0 0
19112 1 0 0 0 0
12 99 1 0 0 0 0
12100 1 0 0 0 0
12101 1 0 0 0 0
60153 1 0 0 0 0
60154 1 0 0 0 0
60155 1 0 0 0 0
61156 1 0 0 0 0
61157 1 0 0 0 0
61158 1 0 0 0 0
58150 1 0 0 0 0
58151 1 0 0 0 0
58152 1 0 0 0 0
17107 1 0 0 0 0
17108 1 0 0 0 0
17109 1 0 0 0 0
55148 1 6 0 0 0
53146 1 1 0 0 0
22114 1 1 0 0 0
28125 1 0 0 0 0
28126 1 0 0 0 0
27123 1 0 0 0 0
27124 1 0 0 0 0
23115 1 0 0 0 0
23116 1 0 0 0 0
25117 1 0 0 0 0
25118 1 0 0 0 0
25119 1 0 0 0 0
76172 1 0 0 0 0
26120 1 0 0 0 0
26121 1 0 0 0 0
26122 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
64160 1 0 0 0 0
64161 1 0 0 0 0
70166 1 0 0 0 0
66162 1 6 0 0 0
69165 1 1 0 0 0
71167 1 6 0 0 0
72168 1 0 0 0 0
73169 1 1 0 0 0
74170 1 0 0 0 0
68163 1 0 0 0 0
68164 1 0 0 0 0
33127 1 6 0 0 0
38132 1 1 0 0 0
39133 1 0 0 0 0
40134 1 6 0 0 0
41135 1 0 0 0 0
42136 1 1 0 0 0
36129 1 0 0 0 0
36130 1 0 0 0 0
35128 1 6 0 0 0
37131 1 0 0 0 0
51144 1 6 0 0 0
44137 1 1 0 0 0
46138 1 0 0 0 0
46139 1 0 0 0 0
48140 1 0 0 0 0
49141 1 0 0 0 0
49142 1 0 0 0 0
52145 1 0 0 0 0
50143 1 0 0 0 0
56149 1 0 0 0 0
54147 1 0 0 0 0
M END
> <DATABASE_ID>
NP0028408
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]2([H])C2=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])N([H])C(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H95NO27/c1-24(63)60-34-42(85-49-41(72)36(67)28(65)20-79-49)38(69)30(21-80-48-40(71)35(66)27(64)19-78-48)83-47(34)84-33-12-13-55(6)31(54(33,4)5)11-14-56(7)32(55)10-9-25-26-17-53(2,3)15-16-59(26,45(74)44(73)57(25,56)8)52(76)87-50-43(39(70)37(68)29(18-61)82-50)86-51-46(75)58(77,22-62)23-81-51/h9,26-51,61-62,64-75,77H,10-23H2,1-8H3,(H,60,63)/t26-,27+,28-,29-,30-,31+,32-,33+,34-,35+,36+,37-,38-,39+,40-,41-,42-,43-,44+,45-,46+,47+,48+,49+,50+,51+,55+,56-,57+,58+,59-/m1/s1
> <INCHI_KEY>
AVNPCBIVLQQWTI-UOWKKHCXSA-N
> <FORMULA>
C59H95NO27
> <MOLECULAR_WEIGHT>
1250.389
> <EXACT_MASS>
1249.609146803
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
182
> <JCHEM_AVERAGE_POLARIZABILITY>
130.5609916600431
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (4aR,5S,6R,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-{[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <ALOGPS_LOGP>
0.20
> <JCHEM_LOGP>
-3.4394131806666675
> <ALOGPS_LOGS>
-2.70
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.98587738201146
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.537302165331598
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726782095555865
> <JCHEM_POLAR_SURFACE_AREA>
441.92000000000013
> <JCHEM_REFRACTIVITY>
291.8651
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.47e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (4aR,5S,6R,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-{[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0028408 (pursaethoside C)
RDKit 3D
182191 0 0 0 0 0 0 0 0999 V2000
-0.6574 2.8301 -7.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9631 3.3291 -6.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2205 4.5304 -6.4081 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9063 2.4249 -6.1112 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8613 0.9561 -6.1808 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4840 0.3084 -4.8237 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1764 0.7524 -4.4477 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7874 0.3142 -3.1398 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2087 -0.8350 -3.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7115 -1.3424 -1.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3274 -0.2397 -1.0233 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6882 0.1605 -1.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3083 0.9542 -0.9446 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8029 2.0203 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8705 1.4400 1.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7753 0.1847 1.6236 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2536 0.6713 1.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4733 -0.8323 0.4534 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4008 -2.0575 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5412 -2.5992 1.9426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 -1.9969 3.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2574 -2.6953 4.4591 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8159 -4.1453 4.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8576 -4.8328 5.8265 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6499 -6.1497 5.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4343 -5.1862 6.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5637 -3.9210 6.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9753 -2.5112 6.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9696 -1.8062 5.5171 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4315 -1.5005 5.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0567 -2.0262 4.2268 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9489 -0.5515 5.9631 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2886 -0.1198 5.6809 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1559 -0.6855 6.6664 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5201 -0.3098 6.4607 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4070 -1.0652 7.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7933 -0.8678 7.2019 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6554 1.2078 6.6333 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0080 1.6376 6.4361 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7400 1.9336 5.6396 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8474 3.3379 5.9304 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2902 1.4274 5.7558 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4722 1.9295 4.6802 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9919 3.2541 4.8775 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5494 3.2711 4.8673 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1313 4.3350 3.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3555 5.2027 3.6972 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2899 5.8279 2.4120 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5414 6.3044 4.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4899 7.2625 4.5891 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4379 4.1386 3.7095 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7596 4.6616 3.8578 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2150 -0.4596 5.6155 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9029 -0.6219 6.1736 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1243 0.2600 4.2524 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3898 1.4727 4.4795 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5089 -0.5770 3.0663 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0211 -0.7735 3.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2209 1.5128 -2.3166 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8225 2.3189 -3.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0028408 (pursaethoside C)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 -0.657 2.830 -7.040 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.963 3.329 -6.487 0.00 0.00 C+0 HETATM 3 O UNK 0 -2.220 4.530 -6.408 0.00 0.00 O+0 HETATM 4 N UNK 0 -2.906 2.425 -6.111 0.00 0.00 N+0 HETATM 5 C UNK 0 -2.861 0.956 -6.181 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.484 0.308 -4.824 0.00 0.00 C+0 HETATM 7 O UNK 0 -1.176 0.752 -4.448 0.00 0.00 O+0 HETATM 8 C UNK 0 -0.787 0.314 -3.140 0.00 0.00 C+0 HETATM 9 C UNK 0 0.209 -0.835 -3.288 0.00 0.00 C+0 HETATM 10 C UNK 0 0.712 -1.342 -1.938 0.00 0.00 C+0 HETATM 11 C UNK 0 1.327 -0.240 -1.023 0.00 0.00 C+0 HETATM 12 C UNK 0 2.688 0.161 -1.647 0.00 0.00 C+0 HETATM 13 C UNK 0 0.308 0.954 -0.945 0.00 0.00 C+0 HETATM 14 C UNK 0 0.803 2.020 0.050 0.00 0.00 C+0 HETATM 15 C UNK 0 0.871 1.440 1.464 0.00 0.00 C+0 HETATM 16 C UNK 0 1.775 0.185 1.624 0.00 0.00 C+0 HETATM 17 C UNK 0 3.254 0.671 1.552 0.00 0.00 C+0 HETATM 18 C UNK 0 1.473 -0.832 0.453 0.00 0.00 C+0 HETATM 19 C UNK 0 2.401 -2.058 0.554 0.00 0.00 C+0 HETATM 20 C UNK 0 2.541 -2.599 1.943 0.00 0.00 C+0 HETATM 21 C UNK 0 2.144 -1.997 3.081 0.00 0.00 C+0 HETATM 22 C UNK 0 2.257 -2.695 4.459 0.00 0.00 C+0 HETATM 23 C UNK 0 2.816 -4.145 4.442 0.00 0.00 C+0 HETATM 24 C UNK 0 2.858 -4.833 5.827 0.00 0.00 C+0 HETATM 25 C UNK 0 3.650 -6.150 5.705 0.00 0.00 C+0 HETATM 26 C UNK 0 1.434 -5.186 6.302 0.00 0.00 C+0 HETATM 27 C UNK 0 3.564 -3.921 6.847 0.00 0.00 C+0 HETATM 28 C UNK 0 2.975 -2.511 6.897 0.00 0.00 C+0 HETATM 29 C UNK 0 2.970 -1.806 5.517 0.00 0.00 C+0 HETATM 30 C UNK 0 4.431 -1.500 5.136 0.00 0.00 C+0 HETATM 31 O UNK 0 5.057 -2.026 4.227 0.00 0.00 O+0 HETATM 32 O UNK 0 4.949 -0.552 5.963 0.00 0.00 O+0 HETATM 33 C UNK 0 6.289 -0.120 5.681 0.00 0.00 C+0 HETATM 34 O UNK 0 7.156 -0.686 6.666 0.00 0.00 O+0 HETATM 35 C UNK 0 8.520 -0.310 6.461 0.00 0.00 C+0 HETATM 36 C UNK 0 9.407 -1.065 7.460 0.00 0.00 C+0 HETATM 37 O UNK 0 10.793 -0.868 7.202 0.00 0.00 O+0 HETATM 38 C UNK 0 8.655 1.208 6.633 0.00 0.00 C+0 HETATM 39 O UNK 0 10.008 1.638 6.436 0.00 0.00 O+0 HETATM 40 C UNK 0 7.740 1.934 5.640 0.00 0.00 C+0 HETATM 41 O UNK 0 7.847 3.338 5.930 0.00 0.00 O+0 HETATM 42 C UNK 0 6.290 1.427 5.756 0.00 0.00 C+0 HETATM 43 O UNK 0 5.472 1.930 4.680 0.00 0.00 O+0 HETATM 44 C UNK 0 4.992 3.254 4.878 0.00 0.00 C+0 HETATM 45 O UNK 0 3.549 3.271 4.867 0.00 0.00 O+0 HETATM 46 C UNK 0 3.131 4.335 3.979 0.00 0.00 C+0 HETATM 47 C UNK 0 4.356 5.203 3.697 0.00 0.00 C+0 HETATM 48 O UNK 0 4.290 5.828 2.412 0.00 0.00 O+0 HETATM 49 C UNK 0 4.541 6.304 4.753 0.00 0.00 C+0 HETATM 50 O UNK 0 3.490 7.263 4.589 0.00 0.00 O+0 HETATM 51 C UNK 0 5.438 4.139 3.709 0.00 0.00 C+0 HETATM 52 O UNK 0 6.760 4.662 3.858 0.00 0.00 O+0 HETATM 53 C UNK 0 2.215 -0.460 5.615 0.00 0.00 C+0 HETATM 54 O UNK 0 0.903 -0.622 6.174 0.00 0.00 O+0 HETATM 55 C UNK 0 2.124 0.260 4.252 0.00 0.00 C+0 HETATM 56 O UNK 0 1.390 1.473 4.479 0.00 0.00 O+0 HETATM 57 C UNK 0 1.509 -0.577 3.066 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.021 -0.774 3.301 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.221 1.513 -2.317 0.00 0.00 C+0 HETATM 60 C UNK 0 0.823 2.319 -3.114 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.406 2.488 -2.062 0.00 0.00 C+0 HETATM 62 O UNK 0 -2.496 -1.113 -4.936 0.00 0.00 O+0 HETATM 63 C UNK 0 -3.789 -1.642 -5.259 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.711 -3.179 -5.248 0.00 0.00 C+0 HETATM 65 O UNK 0 -3.270 -3.719 -3.997 0.00 0.00 O+0 HETATM 66 C UNK 0 -4.286 -3.824 -3.001 0.00 0.00 C+0 HETATM 67 O UNK 0 -4.622 -2.549 -2.442 0.00 0.00 O+0 HETATM 68 C UNK 0 -3.622 -2.088 -1.531 0.00 0.00 C+0 HETATM 69 C UNK 0 -3.594 -2.941 -0.262 0.00 0.00 C+0 HETATM 70 O UNK 0 -2.243 -3.060 0.196 0.00 0.00 O+0 HETATM 71 C UNK 0 -4.192 -4.327 -0.518 0.00 0.00 C+0 HETATM 72 O UNK 0 -3.727 -5.240 0.491 0.00 0.00 O+0 HETATM 73 C UNK 0 -3.813 -4.830 -1.913 0.00 0.00 C+0 HETATM 74 O UNK 0 -4.386 -6.143 -2.089 0.00 0.00 O+0 HETATM 75 C UNK 0 -4.218 -1.125 -6.638 0.00 0.00 C+0 HETATM 76 O UNK 0 -5.516 -1.615 -6.988 0.00 0.00 O+0 HETATM 77 C UNK 0 -4.236 0.411 -6.622 0.00 0.00 C+0 HETATM 78 O UNK 0 -4.534 0.866 -7.954 0.00 0.00 O+0 HETATM 79 C UNK 0 -5.820 1.486 -8.094 0.00 0.00 C+0 HETATM 80 O UNK 0 -6.197 1.298 -9.461 0.00 0.00 O+0 HETATM 81 C UNK 0 -7.454 1.887 -9.783 0.00 0.00 C+0 HETATM 82 C UNK 0 -7.410 3.399 -9.596 0.00 0.00 C+0 HETATM 83 O UNK 0 -8.682 3.974 -9.888 0.00 0.00 O+0 HETATM 84 C UNK 0 -7.020 3.715 -8.154 0.00 0.00 C+0 HETATM 85 O UNK 0 -6.859 5.136 -7.987 0.00 0.00 O+0 HETATM 86 C UNK 0 -5.739 2.990 -7.735 0.00 0.00 C+0 HETATM 87 O UNK 0 -5.554 3.200 -6.320 0.00 0.00 O+0 HETATM 88 H UNK 0 -0.200 2.100 -6.371 0.00 0.00 H+0 HETATM 89 H UNK 0 0.034 3.671 -7.150 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.823 2.379 -8.022 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.772 2.853 -5.790 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.114 0.682 -6.935 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.197 0.629 -4.051 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.663 -0.068 -2.599 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.268 -1.670 -3.816 0.00 0.00 H+0 HETATM 96 H UNK 0 1.037 -0.540 -3.941 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.133 -1.817 -1.423 0.00 0.00 H+0 HETATM 98 H UNK 0 1.444 -2.137 -2.123 0.00 0.00 H+0 HETATM 99 H UNK 0 3.503 -0.496 -1.335 0.00 0.00 H+0 HETATM 100 H UNK 0 2.984 1.184 -1.415 0.00 0.00 H+0 HETATM 101 H UNK 0 2.687 0.091 -2.737 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.595 0.526 -0.476 0.00 0.00 H+0 HETATM 103 H UNK 0 0.110 2.866 0.090 0.00 0.00 H+0 HETATM 104 H UNK 0 1.769 2.441 -0.238 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.161 1.208 1.743 0.00 0.00 H+0 HETATM 106 H UNK 0 1.194 2.237 2.141 0.00 0.00 H+0 HETATM 107 H UNK 0 3.427 1.529 2.211 0.00 0.00 H+0 HETATM 108 H UNK 0 3.541 1.023 0.564 0.00 0.00 H+0 HETATM 109 H UNK 0 3.966 -0.110 1.833 0.00 0.00 H+0 HETATM 110 H UNK 0 0.469 -1.224 0.662 0.00 0.00 H+0 HETATM 111 H UNK 0 2.006 -2.866 -0.072 0.00 0.00 H+0 HETATM 112 H UNK 0 3.409 -1.842 0.191 0.00 0.00 H+0 HETATM 113 H UNK 0 3.006 -3.581 1.969 0.00 0.00 H+0 HETATM 114 H UNK 0 1.219 -2.818 4.791 0.00 0.00 H+0 HETATM 115 H UNK 0 2.205 -4.760 3.767 0.00 0.00 H+0 HETATM 116 H UNK 0 3.828 -4.148 4.020 0.00 0.00 H+0 HETATM 117 H UNK 0 3.701 -6.671 6.668 0.00 0.00 H+0 HETATM 118 H UNK 0 3.183 -6.827 4.982 0.00 0.00 H+0 HETATM 119 H UNK 0 4.678 -5.967 5.372 0.00 0.00 H+0 HETATM 120 H UNK 0 0.796 -4.306 6.413 0.00 0.00 H+0 HETATM 121 H UNK 0 0.940 -5.859 5.593 0.00 0.00 H+0 HETATM 122 H UNK 0 1.461 -5.694 7.273 0.00 0.00 H+0 HETATM 123 H UNK 0 3.510 -4.365 7.849 0.00 0.00 H+0 HETATM 124 H UNK 0 4.632 -3.851 6.605 0.00 0.00 H+0 HETATM 125 H UNK 0 3.549 -1.924 7.626 0.00 0.00 H+0 HETATM 126 H UNK 0 1.958 -2.570 7.301 0.00 0.00 H+0 HETATM 127 H UNK 0 6.611 -0.433 4.680 0.00 0.00 H+0 HETATM 128 H UNK 0 8.839 -0.599 5.450 0.00 0.00 H+0 HETATM 129 H UNK 0 9.202 -2.140 7.409 0.00 0.00 H+0 HETATM 130 H UNK 0 9.193 -0.753 8.488 0.00 0.00 H+0 HETATM 131 H UNK 0 10.915 0.086 7.005 0.00 0.00 H+0 HETATM 132 H UNK 0 8.375 1.497 7.655 0.00 0.00 H+0 HETATM 133 H UNK 0 9.961 2.616 6.415 0.00 0.00 H+0 HETATM 134 H UNK 0 8.115 1.803 4.617 0.00 0.00 H+0 HETATM 135 H UNK 0 7.631 3.824 5.102 0.00 0.00 H+0 HETATM 136 H UNK 0 5.850 1.738 6.713 0.00 0.00 H+0 HETATM 137 H UNK 0 5.316 3.666 5.840 0.00 0.00 H+0 HETATM 138 H UNK 0 2.748 3.877 3.061 0.00 0.00 H+0 HETATM 139 H UNK 0 2.304 4.880 4.443 0.00 0.00 H+0 HETATM 140 H UNK 0 3.682 6.589 2.527 0.00 0.00 H+0 HETATM 141 H UNK 0 5.484 6.839 4.598 0.00 0.00 H+0 HETATM 142 H UNK 0 4.507 5.919 5.776 0.00 0.00 H+0 HETATM 143 H UNK 0 3.631 7.956 5.260 0.00 0.00 H+0 HETATM 144 H UNK 0 5.432 3.564 2.773 0.00 0.00 H+0 HETATM 145 H UNK 0 6.902 5.216 3.062 0.00 0.00 H+0 HETATM 146 H UNK 0 2.717 0.216 6.320 0.00 0.00 H+0 HETATM 147 H UNK 0 0.422 0.198 5.938 0.00 0.00 H+0 HETATM 148 H UNK 0 3.147 0.547 4.001 0.00 0.00 H+0 HETATM 149 H UNK 0 2.039 2.113 4.841 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.532 0.170 3.515 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.242 -1.428 4.148 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.521 -1.232 2.444 0.00 0.00 H+0 HETATM 153 H UNK 0 0.352 2.860 -3.944 0.00 0.00 H+0 HETATM 154 H UNK 0 1.595 1.694 -3.561 0.00 0.00 H+0 HETATM 155 H UNK 0 1.314 3.071 -2.488 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.167 2.029 -1.422 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.897 2.777 -2.999 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.078 3.418 -1.587 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.507 -1.315 -4.500 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.960 -3.497 -5.981 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.662 -3.639 -5.540 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.196 -4.216 -3.470 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.647 -2.073 -2.030 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.857 -1.050 -1.272 0.00 0.00 H+0 HETATM 165 H UNK 0 -4.154 -2.451 0.542 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.246 -3.839 0.791 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.285 -4.291 -0.432 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.817 -6.134 0.101 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.728 -4.981 -1.973 0.00 0.00 H+0 HETATM 170 H UNK 0 -5.348 -6.045 -2.196 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.519 -1.474 -7.409 0.00 0.00 H+0 HETATM 172 H UNK 0 -5.671 -1.317 -7.907 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.012 0.750 -5.923 0.00 0.00 H+0 HETATM 174 H UNK 0 -6.551 0.966 -7.462 0.00 0.00 H+0 HETATM 175 H UNK 0 -8.248 1.428 -9.180 0.00 0.00 H+0 HETATM 176 H UNK 0 -7.685 1.648 -10.827 0.00 0.00 H+0 HETATM 177 H UNK 0 -6.680 3.845 -10.282 0.00 0.00 H+0 HETATM 178 H UNK 0 -8.671 4.878 -9.516 0.00 0.00 H+0 HETATM 179 H UNK 0 -7.840 3.442 -7.479 0.00 0.00 H+0 HETATM 180 H UNK 0 -6.095 5.425 -8.520 0.00 0.00 H+0 HETATM 181 H UNK 0 -4.872 3.442 -8.231 0.00 0.00 H+0 HETATM 182 H UNK 0 -5.692 4.160 -6.177 0.00 0.00 H+0 CONECT 1 2 88 89 90 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 2 5 91 CONECT 5 77 4 6 92 CONECT 6 62 5 7 93 CONECT 7 8 6 CONECT 8 9 59 7 94 CONECT 9 8 10 95 96 CONECT 10 9 11 97 98 CONECT 11 12 18 10 13 CONECT 12 11 99 100 101 CONECT 13 14 102 59 11 CONECT 14 13 15 103 104 CONECT 15 14 16 105 106 CONECT 16 15 18 17 57 CONECT 17 16 107 108 109 CONECT 18 11 16 110 19 CONECT 19 18 20 111 112 CONECT 20 21 19 113 CONECT 21 57 20 22 CONECT 22 23 21 29 114 CONECT 23 22 24 115 116 CONECT 24 27 23 25 26 CONECT 25 24 117 118 119 CONECT 26 24 120 121 122 CONECT 27 28 24 123 124 CONECT 28 29 27 125 126 CONECT 29 28 30 53 22 CONECT 30 29 32 31 CONECT 31 30 CONECT 32 30 33 CONECT 33 42 34 32 127 CONECT 34 35 33 CONECT 35 38 34 36 128 CONECT 36 37 35 129 130 CONECT 37 36 131 CONECT 38 40 35 39 132 CONECT 39 38 133 CONECT 40 42 38 41 134 CONECT 41 40 135 CONECT 42 33 40 43 136 CONECT 43 42 44 CONECT 44 51 45 43 137 CONECT 45 44 46 CONECT 46 45 47 138 139 CONECT 47 51 46 48 49 CONECT 48 47 140 CONECT 49 47 50 141 142 CONECT 50 49 143 CONECT 51 47 44 52 144 CONECT 52 51 145 CONECT 53 55 29 54 146 CONECT 54 53 147 CONECT 55 57 53 56 148 CONECT 56 55 149 CONECT 57 58 21 16 55 CONECT 58 57 150 151 152 CONECT 59 8 60 61 13 CONECT 60 59 153 154 155 CONECT 61 59 156 157 158 CONECT 62 63 6 CONECT 63 75 62 64 159 CONECT 64 63 65 160 161 CONECT 65 64 66 CONECT 66 73 67 65 162 CONECT 67 68 66 CONECT 68 69 67 163 164 CONECT 69 71 68 70 165 CONECT 70 69 166 CONECT 71 73 69 72 167 CONECT 72 71 168 CONECT 73 66 71 74 169 CONECT 74 73 170 CONECT 75 77 76 63 171 CONECT 76 75 172 CONECT 77 5 75 78 173 CONECT 78 77 79 CONECT 79 86 80 78 174 CONECT 80 81 79 CONECT 81 82 80 175 176 CONECT 82 83 84 81 177 CONECT 83 82 178 CONECT 84 85 86 82 179 CONECT 85 84 180 CONECT 86 87 79 84 181 CONECT 87 86 182 CONECT 88 1 CONECT 89 1 CONECT 90 1 CONECT 91 4 CONECT 92 5 CONECT 93 6 CONECT 94 8 CONECT 95 9 CONECT 96 9 CONECT 97 10 CONECT 98 10 CONECT 99 12 CONECT 100 12 CONECT 101 12 CONECT 102 13 CONECT 103 14 CONECT 104 14 CONECT 105 15 CONECT 106 15 CONECT 107 17 CONECT 108 17 CONECT 109 17 CONECT 110 18 CONECT 111 19 CONECT 112 19 CONECT 113 20 CONECT 114 22 CONECT 115 23 CONECT 116 23 CONECT 117 25 CONECT 118 25 CONECT 119 25 CONECT 120 26 CONECT 121 26 CONECT 122 26 CONECT 123 27 CONECT 124 27 CONECT 125 28 CONECT 126 28 CONECT 127 33 CONECT 128 35 CONECT 129 36 CONECT 130 36 CONECT 131 37 CONECT 132 38 CONECT 133 39 CONECT 134 40 CONECT 135 41 CONECT 136 42 CONECT 137 44 CONECT 138 46 CONECT 139 46 CONECT 140 48 CONECT 141 49 CONECT 142 49 CONECT 143 50 CONECT 144 51 CONECT 145 52 CONECT 146 53 CONECT 147 54 CONECT 148 55 CONECT 149 56 CONECT 150 58 CONECT 151 58 CONECT 152 58 CONECT 153 60 CONECT 154 60 CONECT 155 60 CONECT 156 61 CONECT 157 61 CONECT 158 61 CONECT 159 63 CONECT 160 64 CONECT 161 64 CONECT 162 66 CONECT 163 68 CONECT 164 68 CONECT 165 69 CONECT 166 70 CONECT 167 71 CONECT 168 72 CONECT 169 73 CONECT 170 74 CONECT 171 75 CONECT 172 76 CONECT 173 77 CONECT 174 79 CONECT 175 81 CONECT 176 81 CONECT 177 82 CONECT 178 83 CONECT 179 84 CONECT 180 85 CONECT 181 86 CONECT 182 87 MASTER 0 0 0 0 0 0 0 0 182 0 382 0 END SMILES for NP0028408 (pursaethoside C)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]2([H])C2=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])N([H])C(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0028408 (pursaethoside C)InChI=1S/C59H95NO27/c1-24(63)60-34-42(85-49-41(72)36(67)28(65)20-79-49)38(69)30(21-80-48-40(71)35(66)27(64)19-78-48)83-47(34)84-33-12-13-55(6)31(54(33,4)5)11-14-56(7)32(55)10-9-25-26-17-53(2,3)15-16-59(26,45(74)44(73)57(25,56)8)52(76)87-50-43(39(70)37(68)29(18-61)82-50)86-51-46(75)58(77,22-62)23-81-51/h9,26-51,61-62,64-75,77H,10-23H2,1-8H3,(H,60,63)/t26-,27+,28-,29-,30-,31+,32-,33+,34-,35+,36+,37-,38-,39+,40-,41-,42-,43-,44+,45-,46+,47+,48+,49+,50+,51+,55+,56-,57+,58+,59-/m1/s1 3D Structure for NP0028408 (pursaethoside C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H95NO27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1250.3890 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1249.60915 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (4aR,5S,6R,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-{[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (4aR,5S,6R,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-{[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]2([H])C2=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])N([H])C(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H95NO27/c1-24(63)60-34-42(85-49-41(72)36(67)28(65)20-79-49)38(69)30(21-80-48-40(71)35(66)27(64)19-78-48)83-47(34)84-33-12-13-55(6)31(54(33,4)5)11-14-56(7)32(55)10-9-25-26-17-53(2,3)15-16-59(26,45(74)44(73)57(25,56)8)52(76)87-50-43(39(70)37(68)29(18-61)82-50)86-51-46(75)58(77,22-62)23-81-51/h9,26-51,61-62,64-75,77H,10-23H2,1-8H3,(H,60,63)/t26-,27+,28-,29-,30-,31+,32-,33+,34-,35+,36+,37-,38-,39+,40-,41-,42-,43-,44+,45-,46+,47+,48+,49+,50+,51+,55+,56-,57+,58+,59-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AVNPCBIVLQQWTI-UOWKKHCXSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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