Showing NP-Card for Catenulisporolide B (NP0018854)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 04:26:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-12 20:02:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0018854 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Catenulisporolide B | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Catenulisporolide B belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Catenulisporolide B is found in Catenulispora sp. Based on a literature review very few articles have been published on Catenulisporolide B. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0018854 (Catenulisporolide B)
NP0018854
Mrv2104 05272322353D
178182 0 0 0 0 999 V2000
-12.6637 -2.8577 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.9816 -2.1717 0.7848 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6389 -2.7740 1.2337 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7747 -4.1966 1.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2538 -2.4631 2.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0206 -2.2842 3.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7675 -2.4666 2.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5820 -2.2279 3.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2822 -2.5307 2.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9096 -2.3902 1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4638 -2.7180 0.5962 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3526 -3.5198 1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6492 -0.0469 1.5122 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.8763 0.1179 3.0195 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2243 0.6233 4.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7763 -1.0812 2.6158 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0018854 (Catenulisporolide B)
NP0018854
Mrv2104 05272322353D
178182 0 0 0 0 999 V2000
-12.6637 -2.8577 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2775 -1.5296 0.3946 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0157 -1.3312 -1.0045 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6268 -1.8268 -1.4235 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5672 -0.7179 -1.4108 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3049 -0.3158 -0.0651 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9967 -0.6708 0.4252 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9816 -2.1717 0.7848 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6389 -2.7740 1.2337 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7747 -4.1966 1.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2538 -2.4631 2.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0206 -2.2842 3.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7675 -2.4666 2.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5820 -2.2279 3.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2822 -2.5307 2.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9096 -2.3902 1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4638 -2.7180 0.5962 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3526 -3.5198 1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1158 -1.4134 0.0468 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5984 -1.5090 -0.3706 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6846 -1.3731 0.7152 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9374 -1.4870 0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6492 -0.0469 1.5122 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0857 1.1644 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3419 -0.0785 2.9094 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9061 -1.2397 3.6165 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8763 0.1179 3.0195 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2243 0.6233 4.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7763 -1.0812 2.6158 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7555 -2.2984 3.5689 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2416 -3.6072 2.9291 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0549 -4.6729 4.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1864 -4.1424 1.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1328 -0.5829 2.6174 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8373 -0.7689 1.3868 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5949 0.4347 0.4819 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4109 0.3834 -0.8195 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0462 1.6626 -0.9640 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2627 2.0745 -2.3152 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8258 3.4889 -2.2357 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0375 4.0869 -3.6204 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2166 4.8926 -3.6280 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1290 3.0197 -4.7196 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8007 2.7512 -5.2054 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7305 1.6959 -4.2039 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2463 1.7757 -4.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2047 1.2251 -2.9537 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4308 -0.7676 -0.7960 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7340 -1.9896 -1.1095 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1111 -0.9031 0.5825 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1654 0.1747 0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2239 -0.8757 1.7056 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3936 -1.1083 -1.1886 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2902 0.2042 -1.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5886 1.1508 -0.8151 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2086 0.3383 -2.9465 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6079 0.9351 -3.0207 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6897 -0.0676 -2.6067 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1017 0.4165 -2.9478 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5841 1.5721 -2.0600 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9329 2.1239 -2.5348 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8957 1.0699 -2.5415 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4268 3.3689 -1.7675 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6461 3.2703 -0.2300 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4304 3.5905 0.4362 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9836 1.9286 0.0936 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6348 1.7361 1.3406 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0104 2.4127 1.3655 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0893 3.5575 0.3591 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4872 3.0723 -0.9225 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7488 4.2880 0.2114 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4173 5.0794 1.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6847 0.2288 1.6375 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9333 0.4437 -2.1730 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3280 0.5416 -2.5060 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6190 1.9455 -3.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1963 0.1666 -1.3017 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.5840 0.4221 -1.5395 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5868 -3.1261 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8746 -3.5747 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8512 -2.9022 1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7718 -1.8972 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6996 -2.1980 -2.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3167 -2.6657 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6548 -1.1034 -1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2473 -0.4890 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7640 -2.3833 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2966 -2.7415 -0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8542 -2.4859 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7357 -4.4574 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0865 -2.3709 3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9464 -2.0366 4.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8014 -2.8791 1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5533 -1.8587 4.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5661 -2.8741 3.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6357 -2.0122 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2539 -3.3775 -0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2306 -3.9119 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8225 -4.3932 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6883 -2.9148 2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9551 -0.6014 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7506 -2.4564 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8074 -0.7555 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6261 -2.2171 1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9981 -2.3941 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5957 0.1205 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1007 1.0532 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0547 2.0801 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4160 1.3137 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8908 0.7742 3.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7750 -0.9771 4.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1526 0.9553 2.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2999 0.7915 4.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7275 1.5808 4.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9019 -0.0743 5.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5153 -1.3864 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1265 -2.0889 4.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7611 -2.4779 3.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2648 -3.4267 2.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3935 -4.3132 4.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6034 -5.5797 3.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0146 -4.9532 4.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2116 -4.2201 2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1917 -3.4940 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8699 -5.1347 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5227 -1.7083 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8274 1.3529 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5277 0.5120 0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7047 0.2345 -1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3040 2.0570 -2.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7725 3.4715 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1608 4.1327 -1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2012 4.7592 -3.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1587 5.5099 -2.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7122 3.3799 -5.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5568 3.4945 -5.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5087 0.9071 -4.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5308 2.4636 -3.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7297 2.0938 -4.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6499 0.7963 -3.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1989 -0.6531 -1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4018 -2.6978 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6139 -1.8757 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7140 1.1666 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6900 -0.0162 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9068 0.2003 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5055 0.9829 -3.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1691 -0.6337 -3.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7890 1.2528 -4.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6639 1.8319 -2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6143 -0.2839 -1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5218 -1.0157 -3.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7893 -0.4310 -2.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1413 0.7113 -4.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8479 2.3826 -2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6675 1.1865 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8197 2.4269 -3.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7892 1.4633 -2.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7356 4.1984 -1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3792 3.6390 -2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7298 3.0705 0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0145 2.1859 2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1805 2.7912 2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8202 1.7006 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8721 4.2586 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4014 2.0956 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8560 5.0444 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5459 5.7226 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2070 4.4338 2.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2536 5.7332 1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3927 0.0409 2.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6854 -0.0291 1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5250 -0.1419 -3.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5633 2.6844 -2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8872 2.2371 -3.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6197 2.0059 -3.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9016 0.7647 -0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0318 0.2154 -0.6975 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 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 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 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
29 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
37 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
19 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 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 0 0 0 0
63 64 1 0 0 0 0
64 65 1 1 0 0 0
64 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
69 71 1 0 0 0 0
71 72 1 0 0 0 0
67 73 1 0 0 0 0
5 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
77 3 1 0 0 0 0
73 7 1 0 0 0 0
52 35 1 0 0 0 0
71 64 1 0 0 0 0
47 39 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 6 0 0 0
4 83 1 0 0 0 0
4 84 1 0 0 0 0
5 85 1 6 0 0 0
7 86 1 6 0 0 0
8 87 1 0 0 0 0
8 88 1 0 0 0 0
9 89 1 6 0 0 0
10 90 1 0 0 0 0
11 91 1 0 0 0 0
12 92 1 0 0 0 0
13 93 1 0 0 0 0
14 94 1 0 0 0 0
15 95 1 0 0 0 0
16 96 1 0 0 0 0
17 97 1 6 0 0 0
18 98 1 0 0 0 0
18 99 1 0 0 0 0
18100 1 0 0 0 0
19101 1 1 0 0 0
20102 1 0 0 0 0
20103 1 0 0 0 0
21104 1 1 0 0 0
22105 1 0 0 0 0
23106 1 1 0 0 0
24107 1 0 0 0 0
24108 1 0 0 0 0
24109 1 0 0 0 0
25110 1 1 0 0 0
26111 1 0 0 0 0
27112 1 6 0 0 0
28113 1 0 0 0 0
28114 1 0 0 0 0
28115 1 0 0 0 0
29116 1 6 0 0 0
30117 1 0 0 0 0
30118 1 0 0 0 0
31119 1 0 0 0 0
32120 1 0 0 0 0
32121 1 0 0 0 0
32122 1 0 0 0 0
33123 1 0 0 0 0
33124 1 0 0 0 0
33125 1 0 0 0 0
35126 1 6 0 0 0
36127 1 0 0 0 0
36128 1 0 0 0 0
37129 1 6 0 0 0
39130 1 6 0 0 0
40131 1 0 0 0 0
40132 1 0 0 0 0
41133 1 6 0 0 0
42134 1 0 0 0 0
43135 1 6 0 0 0
44136 1 0 0 0 0
45137 1 6 0 0 0
46138 1 0 0 0 0
46139 1 0 0 0 0
46140 1 0 0 0 0
48141 1 6 0 0 0
49142 1 0 0 0 0
50143 1 6 0 0 0
51144 1 0 0 0 0
51145 1 0 0 0 0
51146 1 0 0 0 0
56147 1 0 0 0 0
56148 1 0 0 0 0
57149 1 0 0 0 0
57150 1 0 0 0 0
58151 1 0 0 0 0
58152 1 0 0 0 0
59153 1 0 0 0 0
59154 1 0 0 0 0
60155 1 0 0 0 0
60156 1 0 0 0 0
61157 1 6 0 0 0
62158 1 0 0 0 0
63159 1 0 0 0 0
63160 1 0 0 0 0
65161 1 0 0 0 0
67162 1 1 0 0 0
68163 1 0 0 0 0
68164 1 0 0 0 0
69165 1 1 0 0 0
70166 1 0 0 0 0
71167 1 6 0 0 0
72168 1 0 0 0 0
72169 1 0 0 0 0
72170 1 0 0 0 0
73171 1 0 0 0 0
73172 1 0 0 0 0
75173 1 6 0 0 0
76174 1 0 0 0 0
76175 1 0 0 0 0
76176 1 0 0 0 0
77177 1 1 0 0 0
78178 1 0 0 0 0
M END
> <DATABASE_ID>
NP0018854
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C([H])([H])[C@@]1([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]2(O[H])O[C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@@]2([H])C([H])([H])[H])C([H])([H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C2([H])[H])C([H])([H])[C@]([H])(O[H])\C([H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C([H])/[C@]1([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C2([H])[H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1/C58H100O20/c1-31(2)22-47(76-53-29-49(57(68)38(9)73-53)77-51-27-45(63)55(66)36(7)71-51)34(5)54(65)33(4)43(61)26-46-32(3)18-14-11-12-15-19-39(59)23-41(74-52-28-48(70-10)56(67)37(8)72-52)24-42-25-44(62)35(6)58(69,78-42)30-40(60)20-16-13-17-21-50(64)75-46/h11-12,14-15,18-19,31-49,51-57,59-63,65-69H,13,16-17,20-30H2,1-10H3/b12-11+,18-14+,19-15-/t32-,33-,34-,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45+,46+,47-,48+,49+,51-,52-,53-,54+,55+,56+,57+,58-/s2
> <INCHI_KEY>
MIIGOBPMKCUKCU-KPOFKCTBNA-N
> <FORMULA>
C58H100O20
> <MOLECULAR_WEIGHT>
1117.418
> <EXACT_MASS>
1116.68079562
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
178
> <JCHEM_AVERAGE_POLARIZABILITY>
123.82017112563399
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3R,11R,12S,13E,15E,17Z,19S,21R,23S,25S,26R)-11-[(2R,3S,4R,5R,6S)-6-{[(2R,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-2,4-dihydroxy-3,5,8-trimethylnonyl]-1,3,19,25-tetrahydroxy-21-{[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-12,26-dimethyl-10,27-dioxabicyclo[21.3.1]heptacosa-13,15,17-trien-9-one
> <JCHEM_LOGP>
4.094655904333333
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.726549322033552
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.65154002471138
> <JCHEM_PKA_STRONGEST_BASIC>
-2.890014744977683
> <JCHEM_POLAR_SURFACE_AREA>
302.44
> <JCHEM_REFRACTIVITY>
288.38550000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,11R,12S,13E,15E,17Z,19S,21R,23S,25S,26R)-11-[(2R,3S,4R,5R,6S)-6-{[(2R,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-2,4-dihydroxy-3,5,8-trimethylnonyl]-1,3,19,25-tetrahydroxy-21-{[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-12,26-dimethyl-10,27-dioxabicyclo[21.3.1]heptacosa-13,15,17-trien-9-one
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0018854 (Catenulisporolide B)HEADER PROTEIN 27-MAY-23 NONE TITLE NULL COMPND MOLECULE: NP0018854 SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-MAY-23 0 HETATM 1 C UNK 0 -12.664 -2.858 0.721 0.00 0.00 C+0 HETATM 2 O UNK 0 -12.277 -1.530 0.395 0.00 0.00 O+0 HETATM 3 C UNK 0 -12.016 -1.331 -1.004 0.00 0.00 C+0 HETATM 4 C UNK 0 -10.627 -1.827 -1.424 0.00 0.00 C+0 HETATM 5 C UNK 0 -9.567 -0.718 -1.411 0.00 0.00 C+0 HETATM 6 O UNK 0 -9.305 -0.316 -0.065 0.00 0.00 O+0 HETATM 7 C UNK 0 -7.997 -0.671 0.425 0.00 0.00 C+0 HETATM 8 C UNK 0 -7.982 -2.172 0.785 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.639 -2.774 1.234 0.00 0.00 C+0 HETATM 10 O UNK 0 -6.775 -4.197 1.187 0.00 0.00 O+0 HETATM 11 C UNK 0 -6.254 -2.463 2.646 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.021 -2.284 3.149 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.768 -2.467 2.448 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.582 -2.228 3.032 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.282 -2.531 2.473 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.910 -2.390 1.190 0.00 0.00 C+0 HETATM 17 C UNK 0 0.464 -2.718 0.596 0.00 0.00 C+0 HETATM 18 C UNK 0 1.353 -3.520 1.549 0.00 0.00 C+0 HETATM 19 C UNK 0 1.116 -1.413 0.047 0.00 0.00 C+0 HETATM 20 C UNK 0 2.598 -1.509 -0.371 0.00 0.00 C+0 HETATM 21 C UNK 0 3.685 -1.373 0.715 0.00 0.00 C+0 HETATM 22 O UNK 0 4.937 -1.487 0.029 0.00 0.00 O+0 HETATM 23 C UNK 0 3.649 -0.047 1.512 0.00 0.00 C+0 HETATM 24 C UNK 0 4.086 1.164 0.683 0.00 0.00 C+0 HETATM 25 C UNK 0 4.342 -0.079 2.909 0.00 0.00 C+0 HETATM 26 O UNK 0 3.906 -1.240 3.616 0.00 0.00 O+0 HETATM 27 C UNK 0 5.876 0.118 3.019 0.00 0.00 C+0 HETATM 28 C UNK 0 6.224 0.623 4.440 0.00 0.00 C+0 HETATM 29 C UNK 0 6.776 -1.081 2.616 0.00 0.00 C+0 HETATM 30 C UNK 0 6.755 -2.298 3.569 0.00 0.00 C+0 HETATM 31 C UNK 0 6.242 -3.607 2.929 0.00 0.00 C+0 HETATM 32 C UNK 0 6.055 -4.673 4.013 0.00 0.00 C+0 HETATM 33 C UNK 0 7.186 -4.142 1.852 0.00 0.00 C+0 HETATM 34 O UNK 0 8.133 -0.583 2.617 0.00 0.00 O+0 HETATM 35 C UNK 0 8.837 -0.769 1.387 0.00 0.00 C+0 HETATM 36 C UNK 0 8.595 0.435 0.482 0.00 0.00 C+0 HETATM 37 C UNK 0 9.411 0.383 -0.820 0.00 0.00 C+0 HETATM 38 O UNK 0 10.046 1.663 -0.964 0.00 0.00 O+0 HETATM 39 C UNK 0 10.263 2.075 -2.315 0.00 0.00 C+0 HETATM 40 C UNK 0 10.826 3.489 -2.236 0.00 0.00 C+0 HETATM 41 C UNK 0 11.037 4.087 -3.620 0.00 0.00 C+0 HETATM 42 O UNK 0 12.217 4.893 -3.628 0.00 0.00 O+0 HETATM 43 C UNK 0 11.129 3.020 -4.720 0.00 0.00 C+0 HETATM 44 O UNK 0 9.801 2.751 -5.205 0.00 0.00 O+0 HETATM 45 C UNK 0 11.730 1.696 -4.204 0.00 0.00 C+0 HETATM 46 C UNK 0 13.246 1.776 -4.046 0.00 0.00 C+0 HETATM 47 O UNK 0 11.205 1.225 -2.954 0.00 0.00 O+0 HETATM 48 C UNK 0 10.431 -0.768 -0.796 0.00 0.00 C+0 HETATM 49 O UNK 0 9.734 -1.990 -1.109 0.00 0.00 O+0 HETATM 50 C UNK 0 11.111 -0.903 0.583 0.00 0.00 C+0 HETATM 51 C UNK 0 12.165 0.175 0.822 0.00 0.00 C+0 HETATM 52 O UNK 0 10.224 -0.876 1.706 0.00 0.00 O+0 HETATM 53 O UNK 0 0.394 -1.108 -1.189 0.00 0.00 O+0 HETATM 54 C UNK 0 0.290 0.204 -1.530 0.00 0.00 C+0 HETATM 55 O UNK 0 0.589 1.151 -0.815 0.00 0.00 O+0 HETATM 56 C UNK 0 -0.209 0.338 -2.946 0.00 0.00 C+0 HETATM 57 C UNK 0 -1.608 0.935 -3.021 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.690 -0.068 -2.607 0.00 0.00 C+0 HETATM 59 C UNK 0 -4.102 0.417 -2.948 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.584 1.572 -2.060 0.00 0.00 C+0 HETATM 61 C UNK 0 -5.933 2.124 -2.535 0.00 0.00 C+0 HETATM 62 O UNK 0 -6.896 1.070 -2.542 0.00 0.00 O+0 HETATM 63 C UNK 0 -6.427 3.369 -1.768 0.00 0.00 C+0 HETATM 64 C UNK 0 -6.646 3.270 -0.230 0.00 0.00 C+0 HETATM 65 O UNK 0 -5.430 3.591 0.436 0.00 0.00 O+0 HETATM 66 O UNK 0 -6.984 1.929 0.094 0.00 0.00 O+0 HETATM 67 C UNK 0 -7.635 1.736 1.341 0.00 0.00 C+0 HETATM 68 C UNK 0 -9.010 2.413 1.365 0.00 0.00 C+0 HETATM 69 C UNK 0 -9.089 3.558 0.359 0.00 0.00 C+0 HETATM 70 O UNK 0 -9.487 3.072 -0.923 0.00 0.00 O+0 HETATM 71 C UNK 0 -7.749 4.288 0.211 0.00 0.00 C+0 HETATM 72 C UNK 0 -7.417 5.079 1.485 0.00 0.00 C+0 HETATM 73 C UNK 0 -7.685 0.229 1.638 0.00 0.00 C+0 HETATM 74 O UNK 0 -9.933 0.444 -2.173 0.00 0.00 O+0 HETATM 75 C UNK 0 -11.328 0.542 -2.506 0.00 0.00 C+0 HETATM 76 C UNK 0 -11.619 1.946 -3.022 0.00 0.00 C+0 HETATM 77 C UNK 0 -12.196 0.167 -1.302 0.00 0.00 C+0 HETATM 78 O UNK 0 -13.584 0.422 -1.540 0.00 0.00 O+0 HETATM 79 H UNK 0 -13.587 -3.126 0.199 0.00 0.00 H+0 HETATM 80 H UNK 0 -11.875 -3.575 0.479 0.00 0.00 H+0 HETATM 81 H UNK 0 -12.851 -2.902 1.797 0.00 0.00 H+0 HETATM 82 H UNK 0 -12.772 -1.897 -1.565 0.00 0.00 H+0 HETATM 83 H UNK 0 -10.700 -2.198 -2.454 0.00 0.00 H+0 HETATM 84 H UNK 0 -10.317 -2.666 -0.799 0.00 0.00 H+0 HETATM 85 H UNK 0 -8.655 -1.103 -1.880 0.00 0.00 H+0 HETATM 86 H UNK 0 -7.247 -0.489 -0.354 0.00 0.00 H+0 HETATM 87 H UNK 0 -8.764 -2.383 1.528 0.00 0.00 H+0 HETATM 88 H UNK 0 -8.297 -2.741 -0.097 0.00 0.00 H+0 HETATM 89 H UNK 0 -5.854 -2.486 0.526 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.736 -4.457 0.252 0.00 0.00 H+0 HETATM 91 H UNK 0 -7.087 -2.371 3.343 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.946 -2.037 4.207 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.801 -2.879 1.443 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.553 -1.859 4.057 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.566 -2.874 3.218 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.636 -2.012 0.471 0.00 0.00 H+0 HETATM 97 H UNK 0 0.254 -3.377 -0.257 0.00 0.00 H+0 HETATM 98 H UNK 0 2.231 -3.912 1.027 0.00 0.00 H+0 HETATM 99 H UNK 0 0.823 -4.393 1.946 0.00 0.00 H+0 HETATM 100 H UNK 0 1.688 -2.915 2.398 0.00 0.00 H+0 HETATM 101 H UNK 0 0.955 -0.601 0.763 0.00 0.00 H+0 HETATM 102 H UNK 0 2.751 -2.456 -0.909 0.00 0.00 H+0 HETATM 103 H UNK 0 2.807 -0.756 -1.143 0.00 0.00 H+0 HETATM 104 H UNK 0 3.626 -2.217 1.401 0.00 0.00 H+0 HETATM 105 H UNK 0 4.998 -2.394 -0.318 0.00 0.00 H+0 HETATM 106 H UNK 0 2.596 0.121 1.772 0.00 0.00 H+0 HETATM 107 H UNK 0 5.101 1.053 0.294 0.00 0.00 H+0 HETATM 108 H UNK 0 4.055 2.080 1.285 0.00 0.00 H+0 HETATM 109 H UNK 0 3.416 1.314 -0.167 0.00 0.00 H+0 HETATM 110 H UNK 0 3.891 0.774 3.442 0.00 0.00 H+0 HETATM 111 H UNK 0 3.775 -0.977 4.548 0.00 0.00 H+0 HETATM 112 H UNK 0 6.153 0.955 2.366 0.00 0.00 H+0 HETATM 113 H UNK 0 7.300 0.792 4.557 0.00 0.00 H+0 HETATM 114 H UNK 0 5.728 1.581 4.635 0.00 0.00 H+0 HETATM 115 H UNK 0 5.902 -0.074 5.221 0.00 0.00 H+0 HETATM 116 H UNK 0 6.515 -1.386 1.608 0.00 0.00 H+0 HETATM 117 H UNK 0 6.127 -2.089 4.439 0.00 0.00 H+0 HETATM 118 H UNK 0 7.761 -2.478 3.971 0.00 0.00 H+0 HETATM 119 H UNK 0 5.265 -3.427 2.472 0.00 0.00 H+0 HETATM 120 H UNK 0 5.394 -4.313 4.811 0.00 0.00 H+0 HETATM 121 H UNK 0 5.603 -5.580 3.592 0.00 0.00 H+0 HETATM 122 H UNK 0 7.015 -4.953 4.465 0.00 0.00 H+0 HETATM 123 H UNK 0 8.212 -4.220 2.226 0.00 0.00 H+0 HETATM 124 H UNK 0 7.192 -3.494 0.972 0.00 0.00 H+0 HETATM 125 H UNK 0 6.870 -5.135 1.514 0.00 0.00 H+0 HETATM 126 H UNK 0 8.523 -1.708 0.927 0.00 0.00 H+0 HETATM 127 H UNK 0 8.827 1.353 1.039 0.00 0.00 H+0 HETATM 128 H UNK 0 7.528 0.512 0.240 0.00 0.00 H+0 HETATM 129 H UNK 0 8.705 0.235 -1.648 0.00 0.00 H+0 HETATM 130 H UNK 0 9.304 2.057 -2.844 0.00 0.00 H+0 HETATM 131 H UNK 0 11.773 3.471 -1.680 0.00 0.00 H+0 HETATM 132 H UNK 0 10.161 4.133 -1.647 0.00 0.00 H+0 HETATM 133 H UNK 0 10.201 4.759 -3.845 0.00 0.00 H+0 HETATM 134 H UNK 0 12.159 5.510 -2.877 0.00 0.00 H+0 HETATM 135 H UNK 0 11.712 3.380 -5.577 0.00 0.00 H+0 HETATM 136 H UNK 0 9.557 3.494 -5.786 0.00 0.00 H+0 HETATM 137 H UNK 0 11.509 0.907 -4.933 0.00 0.00 H+0 HETATM 138 H UNK 0 13.531 2.464 -3.245 0.00 0.00 H+0 HETATM 139 H UNK 0 13.730 2.094 -4.975 0.00 0.00 H+0 HETATM 140 H UNK 0 13.650 0.796 -3.766 0.00 0.00 H+0 HETATM 141 H UNK 0 11.199 -0.653 -1.564 0.00 0.00 H+0 HETATM 142 H UNK 0 10.402 -2.698 -1.140 0.00 0.00 H+0 HETATM 143 H UNK 0 11.614 -1.876 0.626 0.00 0.00 H+0 HETATM 144 H UNK 0 11.714 1.167 0.924 0.00 0.00 H+0 HETATM 145 H UNK 0 12.690 -0.016 1.766 0.00 0.00 H+0 HETATM 146 H UNK 0 12.907 0.200 0.017 0.00 0.00 H+0 HETATM 147 H UNK 0 0.505 0.983 -3.474 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.169 -0.634 -3.454 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.789 1.253 -4.055 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.664 1.832 -2.394 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.614 -0.284 -1.534 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.522 -1.016 -3.135 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.789 -0.431 -2.832 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.141 0.711 -4.004 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.848 2.383 -2.057 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.668 1.187 -1.038 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.820 2.427 -3.584 0.00 0.00 H+0 HETATM 158 H UNK 0 -7.789 1.463 -2.563 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.736 4.198 -1.971 0.00 0.00 H+0 HETATM 160 H UNK 0 -7.379 3.639 -2.243 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.730 3.071 0.013 0.00 0.00 H+0 HETATM 162 H UNK 0 -7.014 2.186 2.126 0.00 0.00 H+0 HETATM 163 H UNK 0 -9.181 2.791 2.381 0.00 0.00 H+0 HETATM 164 H UNK 0 -9.820 1.701 1.180 0.00 0.00 H+0 HETATM 165 H UNK 0 -9.872 4.259 0.671 0.00 0.00 H+0 HETATM 166 H UNK 0 -9.401 2.096 -0.932 0.00 0.00 H+0 HETATM 167 H UNK 0 -7.856 5.044 -0.578 0.00 0.00 H+0 HETATM 168 H UNK 0 -6.546 5.723 1.325 0.00 0.00 H+0 HETATM 169 H UNK 0 -7.207 4.434 2.343 0.00 0.00 H+0 HETATM 170 H UNK 0 -8.254 5.733 1.759 0.00 0.00 H+0 HETATM 171 H UNK 0 -8.393 0.041 2.454 0.00 0.00 H+0 HETATM 172 H UNK 0 -6.685 -0.029 2.000 0.00 0.00 H+0 HETATM 173 H UNK 0 -11.525 -0.142 -3.342 0.00 0.00 H+0 HETATM 174 H UNK 0 -11.563 2.684 -2.219 0.00 0.00 H+0 HETATM 175 H UNK 0 -10.887 2.237 -3.782 0.00 0.00 H+0 HETATM 176 H UNK 0 -12.620 2.006 -3.461 0.00 0.00 H+0 HETATM 177 H UNK 0 -11.902 0.765 -0.429 0.00 0.00 H+0 HETATM 178 H UNK 0 -14.032 0.215 -0.698 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 1 3 CONECT 3 2 4 77 82 CONECT 4 3 5 83 84 CONECT 5 4 6 74 85 CONECT 6 5 7 CONECT 7 6 8 73 86 CONECT 8 7 9 87 88 CONECT 9 8 10 11 89 CONECT 10 9 90 CONECT 11 9 12 91 CONECT 12 11 13 92 CONECT 13 12 14 93 CONECT 14 13 15 94 CONECT 15 14 16 95 CONECT 16 15 17 96 CONECT 17 16 18 19 97 CONECT 18 17 98 99 100 CONECT 19 17 20 53 101 CONECT 20 19 21 102 103 CONECT 21 20 22 23 104 CONECT 22 21 105 CONECT 23 21 24 25 106 CONECT 24 23 107 108 109 CONECT 25 23 26 27 110 CONECT 26 25 111 CONECT 27 25 28 29 112 CONECT 28 27 113 114 115 CONECT 29 27 30 34 116 CONECT 30 29 31 117 118 CONECT 31 30 32 33 119 CONECT 32 31 120 121 122 CONECT 33 31 123 124 125 CONECT 34 29 35 CONECT 35 34 36 52 126 CONECT 36 35 37 127 128 CONECT 37 36 38 48 129 CONECT 38 37 39 CONECT 39 38 40 47 130 CONECT 40 39 41 131 132 CONECT 41 40 42 43 133 CONECT 42 41 134 CONECT 43 41 44 45 135 CONECT 44 43 136 CONECT 45 43 46 47 137 CONECT 46 45 138 139 140 CONECT 47 45 39 CONECT 48 37 49 50 141 CONECT 49 48 142 CONECT 50 48 51 52 143 CONECT 51 50 144 145 146 CONECT 52 50 35 CONECT 53 19 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 147 148 CONECT 57 56 58 149 150 CONECT 58 57 59 151 152 CONECT 59 58 60 153 154 CONECT 60 59 61 155 156 CONECT 61 60 62 63 157 CONECT 62 61 158 CONECT 63 61 64 159 160 CONECT 64 63 65 66 71 CONECT 65 64 161 CONECT 66 64 67 CONECT 67 66 68 73 162 CONECT 68 67 69 163 164 CONECT 69 68 70 71 165 CONECT 70 69 166 CONECT 71 69 72 64 167 CONECT 72 71 168 169 170 CONECT 73 67 7 171 172 CONECT 74 5 75 CONECT 75 74 76 77 173 CONECT 76 75 174 175 176 CONECT 77 75 78 3 177 CONECT 78 77 178 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 3 CONECT 83 4 CONECT 84 4 CONECT 85 5 CONECT 86 7 CONECT 87 8 CONECT 88 8 CONECT 89 9 CONECT 90 10 CONECT 91 11 CONECT 92 12 CONECT 93 13 CONECT 94 14 CONECT 95 15 CONECT 96 16 CONECT 97 17 CONECT 98 18 CONECT 99 18 CONECT 100 18 CONECT 101 19 CONECT 102 20 CONECT 103 20 CONECT 104 21 CONECT 105 22 CONECT 106 23 CONECT 107 24 CONECT 108 24 CONECT 109 24 CONECT 110 25 CONECT 111 26 CONECT 112 27 CONECT 113 28 CONECT 114 28 CONECT 115 28 CONECT 116 29 CONECT 117 30 CONECT 118 30 CONECT 119 31 CONECT 120 32 CONECT 121 32 CONECT 122 32 CONECT 123 33 CONECT 124 33 CONECT 125 33 CONECT 126 35 CONECT 127 36 CONECT 128 36 CONECT 129 37 CONECT 130 39 CONECT 131 40 CONECT 132 40 CONECT 133 41 CONECT 134 42 CONECT 135 43 CONECT 136 44 CONECT 137 45 CONECT 138 46 CONECT 139 46 CONECT 140 46 CONECT 141 48 CONECT 142 49 CONECT 143 50 CONECT 144 51 CONECT 145 51 CONECT 146 51 CONECT 147 56 CONECT 148 56 CONECT 149 57 CONECT 150 57 CONECT 151 58 CONECT 152 58 CONECT 153 59 CONECT 154 59 CONECT 155 60 CONECT 156 60 CONECT 157 61 CONECT 158 62 CONECT 159 63 CONECT 160 63 CONECT 161 65 CONECT 162 67 CONECT 163 68 CONECT 164 68 CONECT 165 69 CONECT 166 70 CONECT 167 71 CONECT 168 72 CONECT 169 72 CONECT 170 72 CONECT 171 73 CONECT 172 73 CONECT 173 75 CONECT 174 76 CONECT 175 76 CONECT 176 76 CONECT 177 77 CONECT 178 78 MASTER 0 0 0 0 0 0 0 0 178 0 364 0 END SMILES for NP0018854 (Catenulisporolide B)[H]O[C@]([H])(C([H])([H])[C@@]1([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]2(O[H])O[C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@@]2([H])C([H])([H])[H])C([H])([H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C2([H])[H])C([H])([H])[C@]([H])(O[H])\C([H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C([H])/[C@]1([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C2([H])[H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0018854 (Catenulisporolide B)InChI=1/C58H100O20/c1-31(2)22-47(76-53-29-49(57(68)38(9)73-53)77-51-27-45(63)55(66)36(7)71-51)34(5)54(65)33(4)43(61)26-46-32(3)18-14-11-12-15-19-39(59)23-41(74-52-28-48(70-10)56(67)37(8)72-52)24-42-25-44(62)35(6)58(69,78-42)30-40(60)20-16-13-17-21-50(64)75-46/h11-12,14-15,18-19,31-49,51-57,59-63,65-69H,13,16-17,20-30H2,1-10H3/b12-11+,18-14+,19-15-/t32-,33-,34-,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45+,46+,47-,48+,49+,51-,52-,53-,54+,55+,56+,57+,58-/s2 3D Structure for NP0018854 (Catenulisporolide B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C58H100O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1117.4180 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1116.68080 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,3R,11R,12S,13E,15E,17Z,19S,21R,23S,25S,26R)-11-[(2R,3S,4R,5R,6S)-6-{[(2R,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-2,4-dihydroxy-3,5,8-trimethylnonyl]-1,3,19,25-tetrahydroxy-21-{[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-12,26-dimethyl-10,27-dioxabicyclo[21.3.1]heptacosa-13,15,17-trien-9-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,3R,11R,12S,13E,15E,17Z,19S,21R,23S,25S,26R)-11-[(2R,3S,4R,5R,6S)-6-{[(2R,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-2,4-dihydroxy-3,5,8-trimethylnonyl]-1,3,19,25-tetrahydroxy-21-{[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-12,26-dimethyl-10,27-dioxabicyclo[21.3.1]heptacosa-13,15,17-trien-9-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@]([H])(C([H])([H])[C@@]1([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]2(O[H])O[C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@@]2([H])C([H])([H])[H])C([H])([H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C2([H])[H])C([H])([H])[C@]([H])(O[H])\C([H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C([H])/[C@]1([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C2([H])[H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C58H100O20/c1-31(2)22-47(76-53-29-49(57(68)38(9)73-53)77-51-27-45(63)55(66)36(7)71-51)34(5)54(65)33(4)43(61)26-46-32(3)18-14-11-12-15-19-39(59)23-41(74-52-28-48(70-10)56(67)37(8)72-52)24-42-25-44(62)35(6)58(69,78-42)30-40(60)20-16-13-17-21-50(64)75-46/h11-12,14-15,18-19,31-49,51-57,59-63,65-69H,13,16-17,20-30H2,1-10H3/b12-11+,18-14+,19-15-/t32-,33-,34-,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45+,46+,47-,48+,49+,51-,52-,53-,54+,55+,56+,57+,58-/s2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MIIGOBPMKCUKCU-KPOFKCTBNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | This compound belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Macrolides and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Macrolides and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA023982 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
