Showing NP-Card for Isoapoptolidin (NP0004532)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:00:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:49:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004532 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Isoapoptolidin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Isoapoptolidin is found in Unknown-fungus sp. Isoapoptolidin was first documented in 2002 (PMID: 12599467). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004532 (Isoapoptolidin)
Mrv1652307012117533D
175179 0 0 0 0 999 V2000
2.2220 -1.8478 -4.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1185 -1.7501 -2.9398 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2431 -1.4149 -2.2389 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6948 -0.0149 -2.6677 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6191 1.0091 -2.5614 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0182 1.2947 -1.2413 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4551 0.2203 -0.5887 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6051 0.5839 0.4569 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3112 1.4969 -0.0582 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2441 -0.6464 0.8340 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9791 -1.0495 -0.2354 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0466 -1.5267 -1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7070 -0.8748 -2.5550 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5142 -2.8748 -1.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8985 -3.5530 -3.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4583 -3.5492 -1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1049 -3.0183 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0504 -3.8720 1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8902 -1.9572 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3955 -1.0147 -0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6720 0.2778 -1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6710 -1.0978 -1.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7109 -2.0468 -1.0039 C 0 0 1 0 0 0 0 0 0 0 0 0
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-7.6637 -0.2410 0.1243 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9248 0.2150 -0.2593 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8936 0.6263 -1.6043 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0997 0.9798 -2.1150 C 0 0 1 0 0 0 0 0 0 0 0 0
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-9.5137 1.2683 0.6219 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7356 2.4210 0.6963 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8690 -2.1199 1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6604 -0.7056 3.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9773 -1.0214 4.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3214 0.5592 3.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1712 1.3257 2.9769 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0523 0.7827 2.1994 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9276 0.3537 3.1091 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3101 0.6890 4.4259 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5956 1.0605 2.7468 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5767 2.1126 3.7171 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7300 3.3607 3.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4414 0.2197 3.0207 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7717 -0.7244 2.1756 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3174 -1.2553 2.9950 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3317 1.2292 1.5470 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8770 2.6815 1.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8020 1.4232 1.0934 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4747 0.2317 0.9938 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7424 2.1346 -0.2720 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1067 2.6258 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8860 0.2879 -2.0226 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9699 0.3155 -2.9182 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8432 1.4979 -2.8172 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3221 1.2174 -2.6795 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9447 2.5629 -2.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8016 0.9316 -3.9699 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6692 0.1534 -1.7004 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0877 0.6026 -0.4568 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2732 0.0200 -0.0599 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3052 1.0346 0.2995 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5083 0.5065 0.9954 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0033 1.4844 1.8721 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3236 1.8110 1.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2127 -0.7225 1.8002 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4008 -1.4601 2.0060 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2711 -1.6091 1.0453 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1542 -2.9646 1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0402 -0.9042 1.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4016 -0.6667 -1.4295 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8203 -1.9946 -0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7101 -0.8677 -2.6330 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9611 -2.6421 -4.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2577 -2.2126 -4.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4862 -0.9382 -4.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1373 -1.4827 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0496 -2.1474 -2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9417 -0.1252 -3.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8161 0.6902 -3.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0220 1.9342 -3.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0715 1.9292 -1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7176 1.2438 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6715 -1.4035 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3614 -4.5424 -3.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8979 -2.9064 -3.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1722 -3.7568 -2.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7157 -4.5596 -1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1510 -4.1893 1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5079 -4.7928 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8256 -3.3204 2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0484 -1.7475 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4766 1.0764 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9962 0.6425 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1505 0.1833 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8567 -0.2729 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5173 -1.8561 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4209 -4.0195 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5734 -3.8363 -2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6817 -3.9373 -0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5096 -2.0786 0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6023 -0.6502 -0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9700 1.3722 -3.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6088 -0.4707 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6691 -0.1473 -3.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3354 -1.1950 -2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.7965 5.1208 -2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.5614 0.1104 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5689 0.8738 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1687 2.5375 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2105 -3.0089 1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3060 -2.4256 3.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0767 -2.0807 4.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9975 -0.3840 4.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8360 -0.7279 3.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1343 1.2098 3.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7081 1.8850 3.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5762 2.2168 2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3253 0.0013 1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5940 1.6387 1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7646 -0.7418 3.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4409 0.6890 4.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6908 1.5814 1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9254 3.5448 2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6708 4.1512 4.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7497 3.4593 2.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6760 0.8678 3.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7875 -0.3687 3.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4261 -1.6829 2.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6924 -2.0162 2.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4267 0.7379 2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7493 3.3654 1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2480 3.0038 0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2738 2.7127 2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3318 2.0968 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4469 0.3326 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1328 3.0689 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9377 2.0586 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2125 3.6493 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3123 2.8815 -1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5578 0.1814 -3.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7657 2.1660 -3.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5553 2.0920 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3940 3.3228 -2.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0104 2.5740 -2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6830 2.7451 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8566 -0.0669 -4.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4186 -0.5824 -2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6966 -0.6481 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6767 1.4604 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8667 1.9161 0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2851 0.2128 0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9978 0.9428 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4699 2.2844 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6454 2.5324 2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7883 -0.4051 2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3340 -1.9453 2.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6578 -1.7059 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1427 -3.3102 1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8615 -3.7052 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4627 -2.9807 2.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7523 -0.1440 -0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8846 -2.1974 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2128 -2.8254 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6875 -2.0229 0.2111 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
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6 7 1 0 0 0 0
7 8 1 0 0 0 0
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8 10 1 0 0 0 0
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14 16 2 0 0 0 0
16 17 1 0 0 0 0
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M END
3D MOL for NP0004532 (Isoapoptolidin)
RDKit 3D
175179 0 0 0 0 0 0 0 0999 V2000
2.2220 -1.8478 -4.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1185 -1.7501 -2.9398 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2431 -1.4149 -2.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6948 -0.0149 -2.6677 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6191 1.0091 -2.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0182 1.2947 -1.2413 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4551 0.2203 -0.5887 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6051 0.5839 0.4569 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3112 1.4969 -0.0582 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2441 -0.6464 0.8340 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9791 -1.0495 -0.2354 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0466 -1.5267 -1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7070 -0.8748 -2.5550 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5142 -2.8748 -1.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8985 -3.5530 -3.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4583 -3.5492 -1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1049 -3.0183 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0504 -3.8720 1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8902 -1.9572 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3955 -1.0147 -0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6720 0.2778 -1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6710 -1.0978 -1.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7109 -2.0468 -1.0039 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5058 -3.4898 -1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5134 -1.5748 0.2838 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6637 -0.2410 0.1243 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9248 0.2150 -0.2593 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8936 0.6263 -1.6043 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0997 0.9798 -2.1150 C 0 0 1 0 0 0 0 0 0 0 0 0
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-10.8559 1.9843 -1.3180 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3719 3.2846 -1.4914 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3196 4.1405 -1.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8804 1.6797 0.1447 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.8612 0.7608 0.5212 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5137 1.2683 0.6219 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7356 2.4210 0.6963 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8690 -2.1199 1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9145 -1.7723 2.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6604 -0.7056 3.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9773 -1.0214 4.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3214 0.5592 3.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1712 1.3257 2.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0523 0.7827 2.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9276 0.3537 3.1091 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3101 0.6890 4.4259 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5956 1.0605 2.7468 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5767 2.1126 3.7171 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7300 3.3607 3.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4414 0.2197 3.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7717 -0.7244 2.1756 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3174 -1.2553 2.9950 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3317 1.2292 1.5470 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8770 2.6815 1.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8020 1.4232 1.0934 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4747 0.2317 0.9938 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7424 2.1346 -0.2720 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1067 2.6258 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8860 0.2879 -2.0226 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9699 0.3155 -2.9182 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8432 1.4979 -2.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3221 1.2174 -2.6795 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9447 2.5629 -2.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8016 0.9316 -3.9699 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6692 0.1534 -1.7004 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0877 0.6026 -0.4568 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2732 0.0200 -0.0599 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3052 1.0346 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5083 0.5065 0.9954 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0033 1.4844 1.8721 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3236 1.8110 1.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2127 -0.7225 1.8002 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4008 -1.4601 2.0060 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2711 -1.6091 1.0453 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1542 -2.9646 1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0402 -0.9042 1.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4016 -0.6667 -1.4295 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8203 -1.9946 -0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7101 -0.8677 -2.6330 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9611 -2.6421 -4.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2577 -2.2126 -4.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4862 -0.9382 -4.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1373 -1.4827 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0496 -2.1474 -2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9417 -0.1252 -3.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8161 0.6902 -3.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0220 1.9342 -3.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0715 1.9292 -1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7176 1.2438 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6715 -1.4035 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8979 -2.9064 -3.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1722 -3.7568 -2.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7157 -4.5596 -1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1510 -4.1893 1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5079 -4.7928 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8256 -3.3204 2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0484 -1.7475 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4766 1.0764 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9962 0.6425 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1505 0.1833 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8567 -0.2729 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5173 -1.8561 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4209 -4.0195 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5734 -3.8363 -2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6817 -3.9373 -0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5096 -2.0786 0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6023 -0.6502 -0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9700 1.3722 -3.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6088 -0.4707 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6691 -0.1473 -3.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3354 -1.1950 -2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9429 1.9964 -1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7050 3.8226 -2.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1428 4.3735 -1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7965 5.1208 -2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1487 2.6638 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5614 0.1104 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5689 0.8738 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1687 2.5375 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2105 -3.0089 1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3060 -2.4256 3.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0767 -2.0807 4.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9975 -0.3840 4.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8360 -0.7279 3.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1343 1.2098 3.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7081 1.8850 3.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5762 2.2168 2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3253 0.0013 1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5940 1.6387 1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7646 -0.7418 3.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4409 0.6890 4.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6908 1.5814 1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9254 3.5448 2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6708 4.1512 4.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7497 3.4593 2.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6760 0.8678 3.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7875 -0.3687 3.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4261 -1.6829 2.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6924 -2.0162 2.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4267 0.7379 2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7493 3.3654 1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2480 3.0038 0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2738 2.7127 2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3318 2.0968 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4469 0.3326 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1328 3.0689 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9377 2.0586 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2125 3.6493 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3123 2.8815 -1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5578 0.1814 -3.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7657 2.1660 -3.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5553 2.0920 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3940 3.3228 -2.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0104 2.5740 -2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6830 2.7451 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8566 -0.0669 -4.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4186 -0.5824 -2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6966 -0.6481 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6767 1.4604 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8667 1.9161 0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2851 0.2128 0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9978 0.9428 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4699 2.2844 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6454 2.5324 2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7883 -0.4051 2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3340 -1.9453 2.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6578 -1.7059 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1427 -3.3102 1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8615 -3.7052 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4627 -2.9807 2.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7523 -0.1440 -0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8846 -2.1974 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2128 -2.8254 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6875 -2.0229 0.2111 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
8 9 1 6
8 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
14 16 2 0
16 17 1 0
17 18 1 0
17 19 2 0
19 20 1 0
20 21 1 0
20 22 2 0
22 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
32 33 1 0
31 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
25 38 1 0
38 39 2 0
39 40 1 0
40 41 1 0
40 42 2 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
48 49 1 0
47 50 1 0
50 51 1 0
51 52 1 0
8 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
55 57 1 0
57 58 1 0
4 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
62 64 1 6
62 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
69 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
74 76 1 0
65 77 1 0
77 78 1 0
77 79 1 0
57 6 1 0
79 60 1 0
51 10 1 0
76 67 1 0
36 27 1 0
1 80 1 0
1 81 1 0
1 82 1 0
3 83 1 0
3 84 1 0
4 85 1 6
5 86 1 0
5 87 1 0
6 88 1 6
9 89 1 0
10 90 1 1
15 91 1 0
15 92 1 0
15 93 1 0
16 94 1 0
18 95 1 0
18 96 1 0
18 97 1 0
19 98 1 0
21 99 1 0
21100 1 0
21101 1 0
22102 1 0
23103 1 6
24104 1 0
24105 1 0
24106 1 0
25107 1 6
27108 1 6
29109 1 6
30110 1 0
30111 1 0
30112 1 0
31113 1 6
33114 1 0
33115 1 0
33116 1 0
34117 1 1
35118 1 0
36119 1 1
37120 1 0
38121 1 0
39122 1 0
41123 1 0
41124 1 0
41125 1 0
42126 1 0
43127 1 0
43128 1 0
44129 1 0
44130 1 0
45131 1 1
46132 1 0
47133 1 6
49134 1 0
49135 1 0
49136 1 0
50137 1 0
50138 1 0
51139 1 6
52140 1 0
53141 1 1
54142 1 0
54143 1 0
54144 1 0
55145 1 1
56146 1 0
57147 1 1
58148 1 0
58149 1 0
58150 1 0
60151 1 6
61152 1 0
61153 1 0
63154 1 0
63155 1 0
63156 1 0
64157 1 0
65158 1 6
67159 1 6
68160 1 0
68161 1 0
69162 1 6
71163 1 0
71164 1 0
71165 1 0
72166 1 1
73167 1 0
74168 1 6
75169 1 0
75170 1 0
75171 1 0
77172 1 1
78173 1 0
78174 1 0
78175 1 0
M END
3D SDF for NP0004532 (Isoapoptolidin)
Mrv1652307012117533D
175179 0 0 0 0 999 V2000
2.2220 -1.8478 -4.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1185 -1.7501 -2.9398 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2431 -1.4149 -2.2389 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6948 -0.0149 -2.6677 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6191 1.0091 -2.5614 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0182 1.2947 -1.2413 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4551 0.2203 -0.5887 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6051 0.5839 0.4569 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3112 1.4969 -0.0582 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2441 -0.6464 0.8340 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9791 -1.0495 -0.2354 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0466 -1.5267 -1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7070 -0.8748 -2.5550 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5142 -2.8748 -1.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8985 -3.5530 -3.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4583 -3.5492 -1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1049 -3.0183 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0504 -3.8720 1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8902 -1.9572 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3955 -1.0147 -0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6720 0.2778 -1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6710 -1.0978 -1.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7109 -2.0468 -1.0039 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5058 -3.4898 -1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5134 -1.5748 0.2838 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6637 -0.2410 0.1243 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9248 0.2150 -0.2593 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8936 0.6263 -1.6043 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0997 0.9798 -2.1150 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.9536 -0.2627 -2.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8559 1.9843 -1.3180 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3719 3.2846 -1.4914 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3196 4.1405 -1.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8804 1.6797 0.1447 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.8612 0.7608 0.5212 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5137 1.2683 0.6219 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7356 2.4210 0.6963 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8690 -2.1199 1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9145 -1.7723 2.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6604 -0.7056 3.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9773 -1.0214 4.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3214 0.5592 3.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1712 1.3257 2.9769 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0523 0.7827 2.1994 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9276 0.3537 3.1091 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3101 0.6890 4.4259 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5956 1.0605 2.7468 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5767 2.1126 3.7171 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7300 3.3607 3.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4414 0.2197 3.0207 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7717 -0.7244 2.1756 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3174 -1.2553 2.9950 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3317 1.2292 1.5470 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8770 2.6815 1.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8020 1.4232 1.0934 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4747 0.2317 0.9938 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7424 2.1346 -0.2720 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1067 2.6258 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8860 0.2879 -2.0226 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9699 0.3155 -2.9182 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8432 1.4979 -2.8172 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3221 1.2174 -2.6795 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9447 2.5629 -2.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8016 0.9316 -3.9699 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6692 0.1534 -1.7004 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0877 0.6026 -0.4568 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2732 0.0200 -0.0599 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3052 1.0346 0.2995 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5083 0.5065 0.9954 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0033 1.4844 1.8721 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3236 1.8110 1.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2127 -0.7225 1.8002 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4008 -1.4601 2.0060 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2711 -1.6091 1.0453 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1542 -2.9646 1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0402 -0.9042 1.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4016 -0.6667 -1.4295 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8203 -1.9946 -0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7101 -0.8677 -2.6330 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9611 -2.6421 -4.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2577 -2.2126 -4.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4862 -0.9382 -4.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1373 -1.4827 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0496 -2.1474 -2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9417 -0.1252 -3.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8161 0.6902 -3.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0220 1.9342 -3.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0715 1.9292 -1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7176 1.2438 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6715 -1.4035 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3614 -4.5424 -3.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8979 -2.9064 -3.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1722 -3.7568 -2.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7157 -4.5596 -1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1510 -4.1893 1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5079 -4.7928 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8256 -3.3204 2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0484 -1.7475 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4766 1.0764 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9962 0.6425 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1505 0.1833 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8567 -0.2729 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5173 -1.8561 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4209 -4.0195 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5734 -3.8363 -2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6817 -3.9373 -0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5096 -2.0786 0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6023 -0.6502 -0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9700 1.3722 -3.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6088 -0.4707 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6691 -0.1473 -3.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3354 -1.1950 -2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9429 1.9964 -1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7050 3.8226 -2.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1428 4.3735 -1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7965 5.1208 -2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1487 2.6638 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5614 0.1104 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5689 0.8738 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1687 2.5375 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2105 -3.0089 1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3060 -2.4256 3.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0767 -2.0807 4.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9975 -0.3840 4.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8360 -0.7279 3.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1343 1.2098 3.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7081 1.8850 3.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5762 2.2168 2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3253 0.0013 1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5940 1.6387 1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7646 -0.7418 3.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4409 0.6890 4.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6908 1.5814 1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9254 3.5448 2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6708 4.1512 4.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7497 3.4593 2.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6760 0.8678 3.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7875 -0.3687 3.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4261 -1.6829 2.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6924 -2.0162 2.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4267 0.7379 2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7493 3.3654 1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2480 3.0038 0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2738 2.7127 2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3318 2.0968 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4469 0.3326 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1328 3.0689 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9377 2.0586 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2125 3.6493 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3123 2.8815 -1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5578 0.1814 -3.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7657 2.1660 -3.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5553 2.0920 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3940 3.3228 -2.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0104 2.5740 -2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6830 2.7451 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8566 -0.0669 -4.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4186 -0.5824 -2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6966 -0.6481 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6767 1.4604 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8667 1.9161 0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2851 0.2128 0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9978 0.9428 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4699 2.2844 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6454 2.5324 2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7883 -0.4051 2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3340 -1.9453 2.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6578 -1.7059 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1427 -3.3102 1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8615 -3.7052 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4627 -2.9807 2.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7523 -0.1440 -0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8846 -2.1974 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2128 -2.8254 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6875 -2.0229 0.2111 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
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
22 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
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
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
31 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
25 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
47 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
8 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
4 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
62 63 1 0 0 0 0
62 64 1 6 0 0 0
62 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
70 71 1 0 0 0 0
69 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
65 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
57 6 1 0 0 0 0
79 60 1 0 0 0 0
51 10 1 0 0 0 0
76 67 1 0 0 0 0
36 27 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
3 83 1 0 0 0 0
3 84 1 0 0 0 0
4 85 1 6 0 0 0
5 86 1 0 0 0 0
5 87 1 0 0 0 0
6 88 1 6 0 0 0
9 89 1 0 0 0 0
10 90 1 1 0 0 0
15 91 1 0 0 0 0
15 92 1 0 0 0 0
15 93 1 0 0 0 0
16 94 1 0 0 0 0
18 95 1 0 0 0 0
18 96 1 0 0 0 0
18 97 1 0 0 0 0
19 98 1 0 0 0 0
21 99 1 0 0 0 0
21100 1 0 0 0 0
21101 1 0 0 0 0
22102 1 0 0 0 0
23103 1 6 0 0 0
24104 1 0 0 0 0
24105 1 0 0 0 0
24106 1 0 0 0 0
25107 1 6 0 0 0
27108 1 6 0 0 0
29109 1 6 0 0 0
30110 1 0 0 0 0
30111 1 0 0 0 0
30112 1 0 0 0 0
31113 1 6 0 0 0
33114 1 0 0 0 0
33115 1 0 0 0 0
33116 1 0 0 0 0
34117 1 1 0 0 0
35118 1 0 0 0 0
36119 1 1 0 0 0
37120 1 0 0 0 0
38121 1 0 0 0 0
39122 1 0 0 0 0
41123 1 0 0 0 0
41124 1 0 0 0 0
41125 1 0 0 0 0
42126 1 0 0 0 0
43127 1 0 0 0 0
43128 1 0 0 0 0
44129 1 0 0 0 0
44130 1 0 0 0 0
45131 1 1 0 0 0
46132 1 0 0 0 0
47133 1 6 0 0 0
49134 1 0 0 0 0
49135 1 0 0 0 0
49136 1 0 0 0 0
50137 1 0 0 0 0
50138 1 0 0 0 0
51139 1 6 0 0 0
52140 1 0 0 0 0
53141 1 1 0 0 0
54142 1 0 0 0 0
54143 1 0 0 0 0
54144 1 0 0 0 0
55145 1 1 0 0 0
56146 1 0 0 0 0
57147 1 1 0 0 0
58148 1 0 0 0 0
58149 1 0 0 0 0
58150 1 0 0 0 0
60151 1 6 0 0 0
61152 1 0 0 0 0
61153 1 0 0 0 0
63154 1 0 0 0 0
63155 1 0 0 0 0
63156 1 0 0 0 0
64157 1 0 0 0 0
65158 1 6 0 0 0
67159 1 6 0 0 0
68160 1 0 0 0 0
68161 1 0 0 0 0
69162 1 6 0 0 0
71163 1 0 0 0 0
71164 1 0 0 0 0
71165 1 0 0 0 0
72166 1 1 0 0 0
73167 1 0 0 0 0
74168 1 6 0 0 0
75169 1 0 0 0 0
75170 1 0 0 0 0
75171 1 0 0 0 0
77172 1 1 0 0 0
78173 1 0 0 0 0
78174 1 0 0 0 0
78175 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004532
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1([H])[C@]([H])(O[C@]2([H])\C([H])=C(\[H])/C(=C([H])\C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(OC(=O)\C(=C(\[H])/C(=C(/[H])\C(=C([H])/[C@@]2([H])C([H])([H])[H])\C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H])[C@]2(O[H])O[C@]([H])(C([H])([H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C4([H])[H])[C@](O[H])(C([H])([H])[H])C3([H])[H])C([H])([H])OC([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])C([H])([H])[H])/C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H96O21/c1-29-17-16-18-40(59)44(69-13)25-41(60)54(78-55(65)33(5)23-31(3)21-30(2)22-32(4)42(20-19-29)76-56-51(64)50(63)52(71-15)37(9)74-56)58(67)35(7)48(61)34(6)43(79-58)24-39(28-68-12)75-47-27-57(11,66)53(38(10)73-47)77-46-26-45(70-14)49(62)36(8)72-46/h17,19-23,32,34-54,56,59-64,66-67H,16,18,24-28H2,1-15H3/b20-19-,29-17-,30-22-,31-21-,33-23-/t32-,34+,35-,36-,37+,38+,39-,40+,41+,42-,43-,44+,45-,46+,47+,48+,49-,50+,51+,52+,53+,54-,56+,57+,58-/m1/s1
> <INCHI_KEY>
BGIXVQPJBLGABA-NXYMAIDASA-N
> <FORMULA>
C58H96O21
> <MOLECULAR_WEIGHT>
1129.385
> <EXACT_MASS>
1128.644410111
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
175
> <JCHEM_AVERAGE_POLARIZABILITY>
122.80197007731783
> <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}-21-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-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]-17,20-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one
> <ALOGPS_LOGP>
3.46
> <JCHEM_LOGP>
4.243221078000001
> <ALOGPS_LOGS>
-4.17
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.218611771954357
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.747196720175738
> <JCHEM_PKA_STRONGEST_BASIC>
-3.036202327944425
> <JCHEM_POLAR_SURFACE_AREA>
289.66999999999996
> <JCHEM_REFRACTIVITY>
291.2452
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.71e-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}-21-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-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]-17,20-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004532 (Isoapoptolidin)
RDKit 3D
175179 0 0 0 0 0 0 0 0999 V2000
2.2220 -1.8478 -4.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1185 -1.7501 -2.9398 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2431 -1.4149 -2.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6948 -0.0149 -2.6677 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6191 1.0091 -2.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0182 1.2947 -1.2413 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4551 0.2203 -0.5887 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6051 0.5839 0.4569 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3112 1.4969 -0.0582 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2441 -0.6464 0.8340 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9791 -1.0495 -0.2354 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0466 -1.5267 -1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7070 -0.8748 -2.5550 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5142 -2.8748 -1.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8985 -3.5530 -3.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4583 -3.5492 -1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1049 -3.0183 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0504 -3.8720 1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8902 -1.9572 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3955 -1.0147 -0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6720 0.2778 -1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6710 -1.0978 -1.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7109 -2.0468 -1.0039 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5058 -3.4898 -1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5134 -1.5748 0.2838 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6637 -0.2410 0.1243 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9248 0.2150 -0.2593 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8936 0.6263 -1.6043 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0997 0.9798 -2.1150 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.9536 -0.2627 -2.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8559 1.9843 -1.3180 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3719 3.2846 -1.4914 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3196 4.1405 -1.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8804 1.6797 0.1447 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.8612 0.7608 0.5212 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5137 1.2683 0.6219 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7356 2.4210 0.6963 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8690 -2.1199 1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9145 -1.7723 2.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6604 -0.7056 3.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9773 -1.0214 4.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3214 0.5592 3.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1712 1.3257 2.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0523 0.7827 2.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9276 0.3537 3.1091 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3101 0.6890 4.4259 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5956 1.0605 2.7468 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5767 2.1126 3.7171 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7300 3.3607 3.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4414 0.2197 3.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7717 -0.7244 2.1756 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3174 -1.2553 2.9950 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3317 1.2292 1.5470 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8770 2.6815 1.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8020 1.4232 1.0934 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4747 0.2317 0.9938 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7424 2.1346 -0.2720 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1067 2.6258 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8860 0.2879 -2.0226 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9699 0.3155 -2.9182 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8432 1.4979 -2.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3221 1.2174 -2.6795 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9447 2.5629 -2.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8016 0.9316 -3.9699 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6692 0.1534 -1.7004 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0877 0.6026 -0.4568 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2732 0.0200 -0.0599 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3052 1.0346 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5083 0.5065 0.9954 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0033 1.4844 1.8721 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3236 1.8110 1.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2127 -0.7225 1.8002 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4008 -1.4601 2.0060 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2711 -1.6091 1.0453 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1542 -2.9646 1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0402 -0.9042 1.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4016 -0.6667 -1.4295 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8203 -1.9946 -0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7101 -0.8677 -2.6330 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9611 -2.6421 -4.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2577 -2.2126 -4.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4862 -0.9382 -4.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1373 -1.4827 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0496 -2.1474 -2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9417 -0.1252 -3.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8161 0.6902 -3.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0220 1.9342 -3.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0715 1.9292 -1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7176 1.2438 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6715 -1.4035 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3614 -4.5424 -3.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0004532 (Isoapoptolidin)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 2.222 -1.848 -4.293 0.00 0.00 C+0 HETATM 2 O UNK 0 2.119 -1.750 -2.940 0.00 0.00 O+0 HETATM 3 C UNK 0 3.243 -1.415 -2.239 0.00 0.00 C+0 HETATM 4 C UNK 0 3.695 -0.015 -2.668 0.00 0.00 C+0 HETATM 5 C UNK 0 2.619 1.009 -2.561 0.00 0.00 C+0 HETATM 6 C UNK 0 2.018 1.295 -1.241 0.00 0.00 C+0 HETATM 7 O UNK 0 1.455 0.220 -0.589 0.00 0.00 O+0 HETATM 8 C UNK 0 0.605 0.584 0.457 0.00 0.00 C+0 HETATM 9 O UNK 0 -0.311 1.497 -0.058 0.00 0.00 O+0 HETATM 10 C UNK 0 -0.244 -0.646 0.834 0.00 0.00 C+0 HETATM 11 O UNK 0 -0.979 -1.050 -0.235 0.00 0.00 O+0 HETATM 12 C UNK 0 -1.047 -1.527 -1.451 0.00 0.00 C+0 HETATM 13 O UNK 0 -0.707 -0.875 -2.555 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.514 -2.875 -1.830 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.899 -3.553 -3.030 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.458 -3.549 -1.161 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.105 -3.018 0.005 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.050 -3.872 1.276 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.890 -1.957 0.078 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.396 -1.015 -0.839 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.672 0.278 -1.244 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.671 -1.098 -1.308 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.711 -2.047 -1.004 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.506 -3.490 -1.030 0.00 0.00 C+0 HETATM 25 C UNK 0 -7.513 -1.575 0.284 0.00 0.00 C+0 HETATM 26 O UNK 0 -7.664 -0.241 0.124 0.00 0.00 O+0 HETATM 27 C UNK 0 -8.925 0.215 -0.259 0.00 0.00 C+0 HETATM 28 O UNK 0 -8.894 0.626 -1.604 0.00 0.00 O+0 HETATM 29 C UNK 0 -10.100 0.980 -2.115 0.00 0.00 C+0 HETATM 30 C UNK 0 -10.954 -0.263 -2.276 0.00 0.00 C+0 HETATM 31 C UNK 0 -10.856 1.984 -1.318 0.00 0.00 C+0 HETATM 32 O UNK 0 -10.372 3.285 -1.491 0.00 0.00 O+0 HETATM 33 C UNK 0 -11.320 4.141 -1.991 0.00 0.00 C+0 HETATM 34 C UNK 0 -10.880 1.680 0.145 0.00 0.00 C+0 HETATM 35 O UNK 0 -11.861 0.761 0.521 0.00 0.00 O+0 HETATM 36 C UNK 0 -9.514 1.268 0.622 0.00 0.00 C+0 HETATM 37 O UNK 0 -8.736 2.421 0.696 0.00 0.00 O+0 HETATM 38 C UNK 0 -6.869 -2.120 1.452 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.915 -1.772 2.714 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.660 -0.706 3.272 0.00 0.00 C+0 HETATM 41 C UNK 0 -8.977 -1.021 4.020 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.321 0.559 3.360 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.171 1.326 2.977 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.052 0.783 2.199 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.928 0.354 3.109 0.00 0.00 C+0 HETATM 46 O UNK 0 -4.310 0.689 4.426 0.00 0.00 O+0 HETATM 47 C UNK 0 -2.596 1.061 2.747 0.00 0.00 C+0 HETATM 48 O UNK 0 -2.577 2.113 3.717 0.00 0.00 O+0 HETATM 49 C UNK 0 -2.730 3.361 3.181 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.441 0.220 3.021 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.772 -0.724 2.176 0.00 0.00 C+0 HETATM 52 O UNK 0 0.317 -1.255 2.995 0.00 0.00 O+0 HETATM 53 C UNK 0 1.332 1.229 1.547 0.00 0.00 C+0 HETATM 54 C UNK 0 0.877 2.682 1.791 0.00 0.00 C+0 HETATM 55 C UNK 0 2.802 1.423 1.093 0.00 0.00 C+0 HETATM 56 O UNK 0 3.475 0.232 0.994 0.00 0.00 O+0 HETATM 57 C UNK 0 2.742 2.135 -0.272 0.00 0.00 C+0 HETATM 58 C UNK 0 4.107 2.626 -0.577 0.00 0.00 C+0 HETATM 59 O UNK 0 4.886 0.288 -2.023 0.00 0.00 O+0 HETATM 60 C UNK 0 5.970 0.316 -2.918 0.00 0.00 C+0 HETATM 61 C UNK 0 6.843 1.498 -2.817 0.00 0.00 C+0 HETATM 62 C UNK 0 8.322 1.217 -2.680 0.00 0.00 C+0 HETATM 63 C UNK 0 8.945 2.563 -2.282 0.00 0.00 C+0 HETATM 64 O UNK 0 8.802 0.932 -3.970 0.00 0.00 O+0 HETATM 65 C UNK 0 8.669 0.153 -1.700 0.00 0.00 C+0 HETATM 66 O UNK 0 9.088 0.603 -0.457 0.00 0.00 O+0 HETATM 67 C UNK 0 10.273 0.020 -0.060 0.00 0.00 C+0 HETATM 68 C UNK 0 11.305 1.035 0.300 0.00 0.00 C+0 HETATM 69 C UNK 0 12.508 0.506 0.995 0.00 0.00 C+0 HETATM 70 O UNK 0 13.003 1.484 1.872 0.00 0.00 O+0 HETATM 71 C UNK 0 14.324 1.811 1.588 0.00 0.00 C+0 HETATM 72 C UNK 0 12.213 -0.723 1.800 0.00 0.00 C+0 HETATM 73 O UNK 0 13.401 -1.460 2.006 0.00 0.00 O+0 HETATM 74 C UNK 0 11.271 -1.609 1.045 0.00 0.00 C+0 HETATM 75 C UNK 0 11.154 -2.965 1.641 0.00 0.00 C+0 HETATM 76 O UNK 0 10.040 -0.904 1.002 0.00 0.00 O+0 HETATM 77 C UNK 0 7.402 -0.667 -1.430 0.00 0.00 C+0 HETATM 78 C UNK 0 7.820 -1.995 -0.880 0.00 0.00 C+0 HETATM 79 O UNK 0 6.710 -0.868 -2.633 0.00 0.00 O+0 HETATM 80 H UNK 0 2.961 -2.642 -4.595 0.00 0.00 H+0 HETATM 81 H UNK 0 1.258 -2.213 -4.762 0.00 0.00 H+0 HETATM 82 H UNK 0 2.486 -0.938 -4.847 0.00 0.00 H+0 HETATM 83 H UNK 0 3.137 -1.483 -1.150 0.00 0.00 H+0 HETATM 84 H UNK 0 4.050 -2.147 -2.505 0.00 0.00 H+0 HETATM 85 H UNK 0 3.942 -0.125 -3.739 0.00 0.00 H+0 HETATM 86 H UNK 0 1.816 0.690 -3.307 0.00 0.00 H+0 HETATM 87 H UNK 0 3.022 1.934 -3.061 0.00 0.00 H+0 HETATM 88 H UNK 0 1.071 1.929 -1.522 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.718 1.244 -0.896 0.00 0.00 H+0 HETATM 90 H UNK 0 0.672 -1.403 0.863 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.361 -4.542 -3.189 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.898 -2.906 -3.909 0.00 0.00 H+0 HETATM 93 H UNK 0 0.172 -3.757 -2.783 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.716 -4.560 -1.544 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.151 -4.189 1.425 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.508 -4.793 1.099 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.826 -3.320 2.165 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.048 -1.748 1.187 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.477 1.076 -1.280 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.996 0.643 -0.462 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.151 0.183 -2.179 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.857 -0.273 -2.064 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.517 -1.856 -1.775 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.421 -4.019 -0.581 0.00 0.00 H+0 HETATM 105 H UNK 0 -6.573 -3.836 -2.107 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.682 -3.937 -0.497 0.00 0.00 H+0 HETATM 107 H UNK 0 -8.510 -2.079 0.156 0.00 0.00 H+0 HETATM 108 H UNK 0 -9.602 -0.650 -0.276 0.00 0.00 H+0 HETATM 109 H UNK 0 -9.970 1.372 -3.163 0.00 0.00 H+0 HETATM 110 H UNK 0 -11.609 -0.471 -1.411 0.00 0.00 H+0 HETATM 111 H UNK 0 -11.669 -0.147 -3.140 0.00 0.00 H+0 HETATM 112 H UNK 0 -10.335 -1.195 -2.397 0.00 0.00 H+0 HETATM 113 H UNK 0 -11.943 1.996 -1.646 0.00 0.00 H+0 HETATM 114 H UNK 0 -11.705 3.823 -2.979 0.00 0.00 H+0 HETATM 115 H UNK 0 -12.143 4.373 -1.303 0.00 0.00 H+0 HETATM 116 H UNK 0 -10.797 5.121 -2.198 0.00 0.00 H+0 HETATM 117 H UNK 0 -11.149 2.664 0.657 0.00 0.00 H+0 HETATM 118 H UNK 0 -11.561 0.110 1.177 0.00 0.00 H+0 HETATM 119 H UNK 0 -9.569 0.874 1.671 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.169 2.538 -0.127 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.210 -3.009 1.258 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.306 -2.426 3.446 0.00 0.00 H+0 HETATM 123 H UNK 0 -9.077 -2.081 4.248 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.998 -0.384 4.927 0.00 0.00 H+0 HETATM 125 H UNK 0 -9.836 -0.728 3.396 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.134 1.210 3.848 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.708 1.885 3.853 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.576 2.217 2.364 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.325 0.001 1.506 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.594 1.639 1.590 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.765 -0.742 3.160 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.441 0.689 4.942 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.691 1.581 1.789 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.925 3.545 2.447 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.671 4.151 4.001 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.750 3.459 2.766 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.676 0.868 3.573 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.788 -0.369 3.981 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.426 -1.683 2.201 0.00 0.00 H+0 HETATM 140 H UNK 0 0.692 -2.016 2.454 0.00 0.00 H+0 HETATM 141 H UNK 0 1.427 0.738 2.506 0.00 0.00 H+0 HETATM 142 H UNK 0 1.749 3.365 1.927 0.00 0.00 H+0 HETATM 143 H UNK 0 0.248 3.004 0.952 0.00 0.00 H+0 HETATM 144 H UNK 0 0.274 2.713 2.711 0.00 0.00 H+0 HETATM 145 H UNK 0 3.332 2.097 1.775 0.00 0.00 H+0 HETATM 146 H UNK 0 4.447 0.333 1.203 0.00 0.00 H+0 HETATM 147 H UNK 0 2.133 3.069 -0.014 0.00 0.00 H+0 HETATM 148 H UNK 0 4.938 2.059 -0.081 0.00 0.00 H+0 HETATM 149 H UNK 0 4.213 3.649 -0.064 0.00 0.00 H+0 HETATM 150 H UNK 0 4.312 2.882 -1.639 0.00 0.00 H+0 HETATM 151 H UNK 0 5.558 0.181 -3.930 0.00 0.00 H+0 HETATM 152 H UNK 0 6.766 2.166 -3.727 0.00 0.00 H+0 HETATM 153 H UNK 0 6.555 2.092 -1.911 0.00 0.00 H+0 HETATM 154 H UNK 0 8.394 3.323 -2.903 0.00 0.00 H+0 HETATM 155 H UNK 0 10.010 2.574 -2.505 0.00 0.00 H+0 HETATM 156 H UNK 0 8.683 2.745 -1.224 0.00 0.00 H+0 HETATM 157 H UNK 0 8.857 -0.067 -4.026 0.00 0.00 H+0 HETATM 158 H UNK 0 9.419 -0.582 -2.078 0.00 0.00 H+0 HETATM 159 H UNK 0 10.697 -0.648 -0.863 0.00 0.00 H+0 HETATM 160 H UNK 0 11.677 1.460 -0.683 0.00 0.00 H+0 HETATM 161 H UNK 0 10.867 1.916 0.844 0.00 0.00 H+0 HETATM 162 H UNK 0 13.285 0.213 0.251 0.00 0.00 H+0 HETATM 163 H UNK 0 14.998 0.943 1.675 0.00 0.00 H+0 HETATM 164 H UNK 0 14.470 2.284 0.603 0.00 0.00 H+0 HETATM 165 H UNK 0 14.645 2.532 2.364 0.00 0.00 H+0 HETATM 166 H UNK 0 11.788 -0.405 2.763 0.00 0.00 H+0 HETATM 167 H UNK 0 13.334 -1.945 2.877 0.00 0.00 H+0 HETATM 168 H UNK 0 11.658 -1.706 -0.008 0.00 0.00 H+0 HETATM 169 H UNK 0 12.143 -3.310 1.982 0.00 0.00 H+0 HETATM 170 H UNK 0 10.861 -3.705 0.842 0.00 0.00 H+0 HETATM 171 H UNK 0 10.463 -2.981 2.503 0.00 0.00 H+0 HETATM 172 H UNK 0 6.752 -0.144 -0.709 0.00 0.00 H+0 HETATM 173 H UNK 0 8.885 -2.197 -1.111 0.00 0.00 H+0 HETATM 174 H UNK 0 7.213 -2.825 -1.321 0.00 0.00 H+0 HETATM 175 H UNK 0 7.688 -2.023 0.211 0.00 0.00 H+0 CONECT 1 2 80 81 82 CONECT 2 1 3 CONECT 3 2 4 83 84 CONECT 4 3 5 59 85 CONECT 5 4 6 86 87 CONECT 6 5 7 57 88 CONECT 7 6 8 CONECT 8 7 9 10 53 CONECT 9 8 89 CONECT 10 8 11 51 90 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 16 CONECT 15 14 91 92 93 CONECT 16 14 17 94 CONECT 17 16 18 19 CONECT 18 17 95 96 97 CONECT 19 17 20 98 CONECT 20 19 21 22 CONECT 21 20 99 100 101 CONECT 22 20 23 102 CONECT 23 22 24 25 103 CONECT 24 23 104 105 106 CONECT 25 23 26 38 107 CONECT 26 25 27 CONECT 27 26 28 36 108 CONECT 28 27 29 CONECT 29 28 30 31 109 CONECT 30 29 110 111 112 CONECT 31 29 32 34 113 CONECT 32 31 33 CONECT 33 32 114 115 116 CONECT 34 31 35 36 117 CONECT 35 34 118 CONECT 36 34 37 27 119 CONECT 37 36 120 CONECT 38 25 39 121 CONECT 39 38 40 122 CONECT 40 39 41 42 CONECT 41 40 123 124 125 CONECT 42 40 43 126 CONECT 43 42 44 127 128 CONECT 44 43 45 129 130 CONECT 45 44 46 47 131 CONECT 46 45 132 CONECT 47 45 48 50 133 CONECT 48 47 49 CONECT 49 48 134 135 136 CONECT 50 47 51 137 138 CONECT 51 50 52 10 139 CONECT 52 51 140 CONECT 53 8 54 55 141 CONECT 54 53 142 143 144 CONECT 55 53 56 57 145 CONECT 56 55 146 CONECT 57 55 58 6 147 CONECT 58 57 148 149 150 CONECT 59 4 60 CONECT 60 59 61 79 151 CONECT 61 60 62 152 153 CONECT 62 61 63 64 65 CONECT 63 62 154 155 156 CONECT 64 62 157 CONECT 65 62 66 77 158 CONECT 66 65 67 CONECT 67 66 68 76 159 CONECT 68 67 69 160 161 CONECT 69 68 70 72 162 CONECT 70 69 71 CONECT 71 70 163 164 165 CONECT 72 69 73 74 166 CONECT 73 72 167 CONECT 74 72 75 76 168 CONECT 75 74 169 170 171 CONECT 76 74 67 CONECT 77 65 78 79 172 CONECT 78 77 173 174 175 CONECT 79 77 60 CONECT 80 1 CONECT 81 1 CONECT 82 1 CONECT 83 3 CONECT 84 3 CONECT 85 4 CONECT 86 5 CONECT 87 5 CONECT 88 6 CONECT 89 9 CONECT 90 10 CONECT 91 15 CONECT 92 15 CONECT 93 15 CONECT 94 16 CONECT 95 18 CONECT 96 18 CONECT 97 18 CONECT 98 19 CONECT 99 21 CONECT 100 21 CONECT 101 21 CONECT 102 22 CONECT 103 23 CONECT 104 24 CONECT 105 24 CONECT 106 24 CONECT 107 25 CONECT 108 27 CONECT 109 29 CONECT 110 30 CONECT 111 30 CONECT 112 30 CONECT 113 31 CONECT 114 33 CONECT 115 33 CONECT 116 33 CONECT 117 34 CONECT 118 35 CONECT 119 36 CONECT 120 37 CONECT 121 38 CONECT 122 39 CONECT 123 41 CONECT 124 41 CONECT 125 41 CONECT 126 42 CONECT 127 43 CONECT 128 43 CONECT 129 44 CONECT 130 44 CONECT 131 45 CONECT 132 46 CONECT 133 47 CONECT 134 49 CONECT 135 49 CONECT 136 49 CONECT 137 50 CONECT 138 50 CONECT 139 51 CONECT 140 52 CONECT 141 53 CONECT 142 54 CONECT 143 54 CONECT 144 54 CONECT 145 55 CONECT 146 56 CONECT 147 57 CONECT 148 58 CONECT 149 58 CONECT 150 58 CONECT 151 60 CONECT 152 61 CONECT 153 61 CONECT 154 63 CONECT 155 63 CONECT 156 63 CONECT 157 64 CONECT 158 65 CONECT 159 67 CONECT 160 68 CONECT 161 68 CONECT 162 69 CONECT 163 71 CONECT 164 71 CONECT 165 71 CONECT 166 72 CONECT 167 73 CONECT 168 74 CONECT 169 75 CONECT 170 75 CONECT 171 75 CONECT 172 77 CONECT 173 78 CONECT 174 78 CONECT 175 78 MASTER 0 0 0 0 0 0 0 0 175 0 358 0 END SMILES for NP0004532 (Isoapoptolidin)[H]O[C@]1([H])[C@]([H])(O[C@]2([H])\C([H])=C(\[H])/C(=C([H])\C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(OC(=O)\C(=C(\[H])/C(=C(/[H])\C(=C([H])/[C@@]2([H])C([H])([H])[H])\C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H])[C@]2(O[H])O[C@]([H])(C([H])([H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C4([H])[H])[C@](O[H])(C([H])([H])[H])C3([H])[H])C([H])([H])OC([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])C([H])([H])[H])/C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]1([H])O[H] INCHI for NP0004532 (Isoapoptolidin)InChI=1S/C58H96O21/c1-29-17-16-18-40(59)44(69-13)25-41(60)54(78-55(65)33(5)23-31(3)21-30(2)22-32(4)42(20-19-29)76-56-51(64)50(63)52(71-15)37(9)74-56)58(67)35(7)48(61)34(6)43(79-58)24-39(28-68-12)75-47-27-57(11,66)53(38(10)73-47)77-46-26-45(70-14)49(62)36(8)72-46/h17,19-23,32,34-54,56,59-64,66-67H,16,18,24-28H2,1-15H3/b20-19-,29-17-,30-22-,31-21-,33-23-/t32-,34+,35-,36-,37+,38+,39-,40+,41+,42-,43-,44+,45-,46+,47+,48+,49-,50+,51+,52+,53+,54-,56+,57+,58-/m1/s1 3D Structure for NP0004532 (Isoapoptolidin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C58H96O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1129.3850 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1128.64441 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}-21-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-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]-17,20-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacyclohenicosa-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}-21-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-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]-17,20-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacyclohenicosa-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](C)[C@@H](O)[C@H]1C)[C@@H]1OC(=O)\C(C)=C/C(/C)=C\C(\C)=C/[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]2O)\C=C/C(/C)=C\CC[C@H](O)[C@H](C[C@@H]1O)OC)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/C58H96O21/c1-29-17-16-18-40(59)44(69-13)25-41(60)54(78-55(65)33(5)23-31(3)21-30(2)22-32(4)42(20-19-29)76-56-51(64)50(63)52(71-15)37(9)74-56)58(67)35(7)48(61)34(6)43(79-58)24-39(28-68-12)75-47-27-57(11,66)53(38(10)73-47)77-46-26-45(70-14)49(62)36(8)72-46/h17,19-23,32,34-54,56,59-64,66-67H,16,18,24-28H2,1-15H3/b20-19-,29-17-,30-22-,31-21-,33-23-/t32-,34+,35-,36-,37+,38+,39-,40+,41+,42-,43-,44+,45-,46+,47+,48+,49-,50+,51+,52+,53+,54-,56+,57+,58-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BGIXVQPJBLGABA-NXYMAIDASA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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