Showing NP-Card for manadosterol B (NP0036940)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 19:59:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:08:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0036940 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | manadosterol B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | manadosterol B is found in Lissodendryx fibrosa. It was first documented in 2012 (Ushiyama, S., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0036940 (manadosterol B)
Mrv1652306202121593D
164168 0 0 0 0 999 V2000
5.9496 -3.2245 1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7826 -1.8953 1.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7818 -0.9301 1.1098 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2257 0.4750 1.4349 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7757 0.9661 2.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6628 1.5005 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6786 0.2325 1.5141 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9920 0.3485 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8952 -0.5941 -0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2945 -0.4346 -2.1863 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1564 0.5901 -2.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4228 -0.1257 -3.2119 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5491 -1.2045 -3.1984 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1523 -1.2479 -4.6089 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5140 -0.0630 -5.3177 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5554 -0.0250 -6.8521 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9918 -0.1464 -7.3818 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0876 0.0185 -8.9030 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4699 0.0551 -9.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0882 -1.1661 -10.1303 S 0 0 1 0 0 6 0 0 0 0 0 0
8.8571 -2.3497 -9.3086 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3147 -1.1241 -11.3688 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4909 -0.7933 -10.2849 O 0 5 0 0 0 1 0 0 0 0 0 0
6.4347 1.3459 -9.3394 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6287 1.6202 -10.8441 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0681 2.9821 -11.2527 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8472 4.0335 -10.6761 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6191 3.1640 -10.8136 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4110 2.8515 -9.3264 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9374 1.4507 -8.8993 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0564 0.3709 -9.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8937 1.3027 -7.3329 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4906 1.5003 -6.7080 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4707 1.3337 -5.1772 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0791 -0.0064 -4.7293 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1728 -1.1764 -5.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5890 -1.1298 2.2626 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2166 -1.8366 2.2791 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1097 -0.9913 2.9438 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5248 -0.7048 4.2818 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7002 -1.6709 2.9370 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7199 -2.9969 3.7078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3992 -0.7101 3.4972 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4632 0.6276 2.7014 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9068 1.1409 2.7897 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5591 0.2191 3.8085 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0928 0.1670 3.8745 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6999 1.5652 4.0436 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2220 1.5606 4.2789 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6726 2.8903 4.5358 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6394 4.0150 3.3464 S 0 0 2 0 0 6 0 0 0 0 0 0
-7.7479 4.9099 3.6685 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8215 3.2711 2.1012 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3207 4.6334 3.4784 O 0 5 0 0 0 1 0 0 0 0 0 0
-6.5453 0.6444 5.4929 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0195 0.7119 5.9580 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2731 -0.1420 7.2239 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4943 0.4286 8.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1223 0.5615 9.7768 S 0 0 2 0 0 6 0 0 0 0 0 0
-9.3382 1.3517 9.6046 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0720 1.2461 10.5302 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3451 -0.8151 10.2046 O 0 5 0 0 0 1 0 0 0 0 0 0
-7.8660 -1.6128 6.9968 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7386 -2.1942 6.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1329 -3.7756 6.1054 S 0 0 1 0 0 6 0 0 0 0 0 0
-10.2017 -3.8409 7.0968 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5731 -4.0802 4.7439 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9061 -4.4708 6.4872 O 0 5 0 0 0 1 0 0 0 0 0 0
-6.3997 -1.6816 6.5173 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0628 -0.8279 5.2516 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7456 -1.4657 4.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5018 -0.7765 5.0434 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8237 -2.1599 4.9025 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2969 -2.0735 4.7141 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8964 -1.1595 3.5402 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3167 -1.8060 2.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3660 6.8307 6.5755 Na 0 3 0 0 0 15 0 0 0 0 0 0
9.5933 -0.0710 -6.2662 Na 0 3 0 0 0 15 0 0 0 0 0 0
3.2556 -7.2131 -3.0213 Na 0 3 0 0 0 15 0 0 0 0 0 0
-3.2990 -4.4784 1.2559 Na 0 3 0 0 0 15 0 0 0 0 0 0
6.8345 -3.6718 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2137 -3.8991 2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8353 -1.0936 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7831 -1.0769 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3075 1.9141 3.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8578 1.1336 2.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6092 0.2525 3.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7491 1.6460 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1910 2.4731 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4103 1.1831 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2202 1.0019 2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6012 1.3438 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3200 -1.5786 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8453 -1.4067 -2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4840 0.4582 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5339 1.6180 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5396 0.4688 -3.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8883 0.8240 -2.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1640 -2.1968 -2.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3163 -0.9440 -2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9049 -2.1941 -5.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2438 -1.1684 -4.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0621 0.8288 -4.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9942 -0.8816 -7.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6352 0.5997 -6.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4170 -1.1190 -7.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5879 -0.8244 -9.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9892 2.1452 -8.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1590 0.8308 -11.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6986 1.6024 -11.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1387 3.0966 -12.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7805 3.7600 -10.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3056 4.1997 -10.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9676 2.5259 -11.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9127 3.6263 -8.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3398 2.9420 -9.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1341 0.3947 -10.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3195 -0.6442 -9.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9972 0.5175 -9.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5098 2.1218 -6.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1216 2.5072 -6.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7723 0.8039 -7.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0262 2.1664 -4.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4361 1.4341 -4.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0718 -1.2364 -6.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5452 -2.1488 -4.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1605 -1.0638 -4.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8378 -0.9383 3.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9066 -2.1353 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3493 -2.7582 2.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0501 -0.0375 2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8897 -0.0705 4.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4614 -1.8976 1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1881 -3.5728 3.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5378 -3.6482 3.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8143 -2.8334 4.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1205 -0.4591 4.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2307 1.3585 3.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1887 0.4913 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9357 2.1892 3.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3988 1.0750 1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2197 0.5757 4.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4647 -0.2303 2.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4709 2.1563 3.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2117 2.0910 4.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7473 1.1785 3.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9638 1.0503 6.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6923 0.4022 5.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2675 1.7541 6.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3440 -0.0867 7.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9496 -2.1589 7.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1431 -2.7266 6.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7541 -1.3587 7.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5771 -2.5477 3.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8260 -1.3055 4.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3792 -1.0609 3.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0836 -0.3367 5.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2608 -2.7150 4.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0056 -2.7602 5.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9207 -3.0903 4.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8505 -1.7016 5.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8536 -2.7908 2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0206 -1.2052 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3967 -1.9580 2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
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43 75 1 0 0 0 0
7 4 1 0 0 0 0
43 41 1 0 0 0 0
41 39 1 0 0 0 0
10 12 1 0 0 0 0
4 3 1 0 0 0 0
63 64 1 0 0 0 0
3 2 1 0 0 0 0
70 71 1 6 0 0 0
2 37 1 0 0 0 0
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30 24 1 0 0 0 0
75 76 1 6 0 0 0
7 8 1 0 0 0 0
10 11 1 0 0 0 0
35 36 1 6 0 0 0
8 9 2 0 0 0 0
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32 33 1 0 0 0 0
30 31 1 6 0 0 0
9 10 1 0 0 0 0
57 58 1 0 0 0 0
16 15 1 0 0 0 0
55147 1 1 0 0 0
37 38 1 0 0 0 0
49 50 1 0 0 0 0
35 34 1 0 0 0 0
72157 1 1 0 0 0
38 39 1 0 0 0 0
46142 1 1 0 0 0
63 57 1 0 0 0 0
41 42 1 0 0 0 0
34 33 1 0 0 0 0
12 98 1 1 0 0 0
35 15 1 0 0 0 0
15103 1 1 0 0 0
28 26 1 0 0 0 0
32120 1 1 0 0 0
28 29 1 0 0 0 0
24108 1 1 0 0 0
63 69 1 0 0 0 0
26 27 1 0 0 0 0
57 56 1 0 0 0 0
18 19 1 0 0 0 0
56 55 1 0 0 0 0
2 1 2 3 0 0 0
70 69 1 0 0 0 0
4 5 1 1 0 0 0
70 55 1 0 0 0 0
4 6 1 0 0 0 0
26 25 1 0 0 0 0
64 65 1 0 0 0 0
30 32 1 0 0 0 0
65 68 1 1 0 0 0
24 18 1 0 0 0 0
15 14 1 0 0 0 0
58 59 1 0 0 0 0
70 72 1 0 0 0 0
59 62 1 1 0 0 0
55 49 1 0 0 0 0
49 48 1 0 0 0 0
50 51 1 0 0 0 0
48 47 1 0 0 0 0
51 54 1 6 0 0 0
72 47 1 0 0 0 0
14 13 1 0 0 0 0
19 20 1 0 0 0 0
13 12 1 0 0 0 0
20 23 1 6 0 0 0
12 35 1 0 0 0 0
72 73 1 0 0 0 0
65 66 2 0 0 0 0
47 46 1 0 0 0 0
65 67 2 0 0 0 0
74 73 1 0 0 0 0
59 60 2 0 0 0 0
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18 17 1 0 0 0 0
20 21 2 0 0 0 0
75 46 1 0 0 0 0
20 22 2 0 0 0 0
37 7 1 0 0 0 0
51 52 2 0 0 0 0
17 16 1 0 0 0 0
51 53 2 0 0 0 0
32 16 1 0 0 0 0
43137 1 1 0 0 0
25 24 1 0 0 0 0
39 40 1 0 0 0 0
28113 1 0 0 0 0
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26111 1 6 0 0 0
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6 90 1 0 0 0 0
40132 1 0 0 0 0
M CHG 8 23 -1 54 -1 62 -1 68 -1 77 1 78 1 79 1 80 1
M END
3D MOL for NP0036940 (manadosterol B)
RDKit 3D
164168 0 0 0 0 0 0 0 0999 V2000
5.9496 -3.2245 1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7826 -1.8953 1.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7818 -0.9301 1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2257 0.4750 1.4349 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7757 0.9661 2.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6628 1.5005 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6786 0.2325 1.5141 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9920 0.3485 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8952 -0.5941 -0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2945 -0.4346 -2.1863 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1564 0.5901 -2.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4228 -0.1257 -3.2119 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5491 -1.2045 -3.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1523 -1.2479 -4.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5140 -0.0630 -5.3177 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5554 -0.0250 -6.8521 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9918 -0.1464 -7.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0876 0.0185 -8.9030 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4699 0.0551 -9.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0882 -1.1661 -10.1303 S 0 0 1 0 0 6 0 0 0 0 0 0
8.8571 -2.3497 -9.3086 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3147 -1.1241 -11.3688 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4909 -0.7933 -10.2849 O 0 0 0 0 0 1 0 0 0 0 0 0
6.4347 1.3459 -9.3394 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6287 1.6202 -10.8441 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0681 2.9821 -11.2527 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8472 4.0335 -10.6761 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6191 3.1640 -10.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4110 2.8515 -9.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9374 1.4507 -8.8993 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0564 0.3709 -9.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8937 1.3027 -7.3329 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4906 1.5003 -6.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4707 1.3337 -5.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0791 -0.0064 -4.7293 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1728 -1.1764 -5.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5890 -1.1298 2.2626 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2166 -1.8366 2.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1097 -0.9913 2.9438 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5248 -0.7048 4.2818 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7002 -1.6709 2.9370 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7199 -2.9969 3.7078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3992 -0.7101 3.4972 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4632 0.6276 2.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9068 1.1409 2.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5591 0.2191 3.8085 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0928 0.1670 3.8745 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6999 1.5652 4.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2220 1.5606 4.2789 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6726 2.8903 4.5358 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6394 4.0150 3.3464 S 0 0 2 0 0 6 0 0 0 0 0 0
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-6.8215 3.2711 2.1012 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3207 4.6334 3.4784 O 0 0 0 0 0 1 0 0 0 0 0 0
-6.5453 0.6444 5.4929 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0195 0.7119 5.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2731 -0.1420 7.2239 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4943 0.4286 8.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1223 0.5615 9.7768 S 0 0 2 0 0 6 0 0 0 0 0 0
-9.3382 1.3517 9.6046 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3451 -0.8151 10.2046 O 0 0 0 0 0 1 0 0 0 0 0 0
-7.8660 -1.6128 6.9968 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7386 -2.1942 6.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1329 -3.7756 6.1054 S 0 0 1 0 0 6 0 0 0 0 0 0
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-6.3997 -1.6816 6.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0628 -0.8279 5.2516 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7456 -1.4657 4.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5018 -0.7765 5.0434 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8237 -2.1599 4.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2969 -2.0735 4.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3167 -1.8060 2.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.6092 0.2525 3.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7491 1.6460 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1910 2.4731 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4103 1.1831 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2202 1.0019 2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8453 -1.4067 -2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4840 0.4582 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5339 1.6180 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5396 0.4688 -3.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8883 0.8240 -2.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1640 -2.1968 -2.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3163 -0.9440 -2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.0621 0.8288 -4.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.5879 -0.8244 -9.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9892 2.1452 -8.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1590 0.8308 -11.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6986 1.6024 -11.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1387 3.0966 -12.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7805 3.7600 -10.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3056 4.1997 -10.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9676 2.5259 -11.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9127 3.6263 -8.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3398 2.9420 -9.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1341 0.3947 -10.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3195 -0.6442 -9.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9972 0.5175 -9.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5098 2.1218 -6.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1216 2.5072 -6.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7723 0.8039 -7.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0262 2.1664 -4.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4361 1.4341 -4.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0718 -1.2364 -6.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5452 -2.1488 -4.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1605 -1.0638 -4.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8378 -0.9383 3.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9066 -2.1353 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3493 -2.7582 2.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0501 -0.0375 2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8897 -0.0705 4.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4614 -1.8976 1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1881 -3.5728 3.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5378 -3.6482 3.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8143 -2.8334 4.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2307 1.3585 3.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1887 0.4913 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1431 -2.7266 6.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5771 -2.5477 3.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8260 -1.3055 4.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3792 -1.0609 3.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2608 -2.7150 4.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0206 -1.2052 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3967 -1.9580 2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
30 29 1 0
46 45 1 0
45 44 1 0
44 43 1 0
43 75 1 0
7 4 1 0
43 41 1 0
41 39 1 0
10 12 1 0
4 3 1 0
63 64 1 0
3 2 1 0
70 71 1 6
2 37 1 0
47143 1 6
30 24 1 0
75 76 1 6
7 8 1 0
10 11 1 0
35 36 1 6
8 9 2 0
16104 1 6
32 33 1 0
30 31 1 6
9 10 1 0
57 58 1 0
16 15 1 0
55147 1 1
37 38 1 0
49 50 1 0
35 34 1 0
72157 1 1
38 39 1 0
46142 1 1
63 57 1 0
41 42 1 0
34 33 1 0
12 98 1 1
35 15 1 0
15103 1 1
28 26 1 0
32120 1 1
28 29 1 0
24108 1 1
63 69 1 0
26 27 1 0
57 56 1 0
18 19 1 0
56 55 1 0
2 1 2 3
70 69 1 0
4 5 1 1
70 55 1 0
4 6 1 0
26 25 1 0
64 65 1 0
30 32 1 0
65 68 1 1
24 18 1 0
15 14 1 0
58 59 1 0
70 72 1 0
59 62 1 1
55 49 1 0
49 48 1 0
50 51 1 0
48 47 1 0
51 54 1 6
72 47 1 0
14 13 1 0
19 20 1 0
13 12 1 0
20 23 1 6
12 35 1 0
72 73 1 0
65 66 2 0
47 46 1 0
65 67 2 0
74 73 1 0
59 60 2 0
74 75 1 0
59 61 2 0
18 17 1 0
20 21 2 0
75 46 1 0
20 22 2 0
37 7 1 0
51 52 2 0
17 16 1 0
51 53 2 0
32 16 1 0
43137 1 1
25 24 1 0
39 40 1 0
28113 1 0
28114 1 0
26111 1 6
25109 1 0
25110 1 0
29115 1 0
29116 1 0
18107 1 6
17105 1 0
17106 1 0
34123 1 0
34124 1 0
33121 1 0
33122 1 0
14101 1 0
14102 1 0
13 99 1 0
13100 1 0
37128 1 1
7 91 1 1
3 83 1 0
3 84 1 0
8 92 1 0
9 93 1 0
10 94 1 6
38129 1 0
38130 1 0
39131 1 6
63151 1 1
57150 1 1
56148 1 0
56149 1 0
69152 1 0
69153 1 0
49146 1 6
48144 1 0
48145 1 0
73158 1 0
73159 1 0
74160 1 0
74161 1 0
45140 1 0
45141 1 0
44138 1 0
44139 1 0
41133 1 6
71154 1 0
71155 1 0
71156 1 0
76162 1 0
76163 1 0
76164 1 0
11 95 1 0
11 96 1 0
11 97 1 0
36125 1 0
36126 1 0
36127 1 0
31117 1 0
31118 1 0
31119 1 0
42134 1 0
42135 1 0
42136 1 0
27112 1 0
1 81 1 0
1 82 1 0
5 85 1 0
5 86 1 0
5 87 1 0
6 88 1 0
6 89 1 0
6 90 1 0
40132 1 0
M CHG 8 23 -1 54 -1 62 -1 68 -1 77 1 78 1 79 1 80 1
M END
3D SDF for NP0036940 (manadosterol B)
Mrv1652306202121593D
164168 0 0 0 0 999 V2000
5.9496 -3.2245 1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7826 -1.8953 1.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7818 -0.9301 1.1098 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2257 0.4750 1.4349 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7757 0.9661 2.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6628 1.5005 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6786 0.2325 1.5141 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9920 0.3485 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8952 -0.5941 -0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2945 -0.4346 -2.1863 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1564 0.5901 -2.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4228 -0.1257 -3.2119 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5491 -1.2045 -3.1984 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1523 -1.2479 -4.6089 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5140 -0.0630 -5.3177 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5554 -0.0250 -6.8521 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9918 -0.1464 -7.3818 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0876 0.0185 -8.9030 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4699 0.0551 -9.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0882 -1.1661 -10.1303 S 0 0 1 0 0 6 0 0 0 0 0 0
8.8571 -2.3497 -9.3086 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3147 -1.1241 -11.3688 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4909 -0.7933 -10.2849 O 0 5 0 0 0 1 0 0 0 0 0 0
6.4347 1.3459 -9.3394 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6287 1.6202 -10.8441 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0681 2.9821 -11.2527 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8472 4.0335 -10.6761 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6191 3.1640 -10.8136 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4110 2.8515 -9.3264 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9374 1.4507 -8.8993 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0564 0.3709 -9.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8937 1.3027 -7.3329 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4906 1.5003 -6.7080 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4707 1.3337 -5.1772 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0791 -0.0064 -4.7293 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1728 -1.1764 -5.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5890 -1.1298 2.2626 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2166 -1.8366 2.2791 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1097 -0.9913 2.9438 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5248 -0.7048 4.2818 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7002 -1.6709 2.9370 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7199 -2.9969 3.7078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3992 -0.7101 3.4972 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4632 0.6276 2.7014 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9068 1.1409 2.7897 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5591 0.2191 3.8085 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0928 0.1670 3.8745 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6999 1.5652 4.0436 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2220 1.5606 4.2789 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6726 2.8903 4.5358 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6394 4.0150 3.3464 S 0 0 2 0 0 6 0 0 0 0 0 0
-7.7479 4.9099 3.6685 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8215 3.2711 2.1012 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3207 4.6334 3.4784 O 0 5 0 0 0 1 0 0 0 0 0 0
-6.5453 0.6444 5.4929 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0195 0.7119 5.9580 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2731 -0.1420 7.2239 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4943 0.4286 8.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1223 0.5615 9.7768 S 0 0 2 0 0 6 0 0 0 0 0 0
-9.3382 1.3517 9.6046 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0720 1.2461 10.5302 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3451 -0.8151 10.2046 O 0 5 0 0 0 1 0 0 0 0 0 0
-7.8660 -1.6128 6.9968 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7386 -2.1942 6.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1329 -3.7756 6.1054 S 0 0 1 0 0 6 0 0 0 0 0 0
-10.2017 -3.8409 7.0968 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5731 -4.0802 4.7439 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9061 -4.4708 6.4872 O 0 5 0 0 0 1 0 0 0 0 0 0
-6.3997 -1.6816 6.5173 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0628 -0.8279 5.2516 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7456 -1.4657 4.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5018 -0.7765 5.0434 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8237 -2.1599 4.9025 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2969 -2.0735 4.7141 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8964 -1.1595 3.5402 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3167 -1.8060 2.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3660 6.8307 6.5755 Na 0 3 0 0 0 15 0 0 0 0 0 0
9.5933 -0.0710 -6.2662 Na 0 3 0 0 0 15 0 0 0 0 0 0
3.2556 -7.2131 -3.0213 Na 0 3 0 0 0 15 0 0 0 0 0 0
-3.2990 -4.4784 1.2559 Na 0 3 0 0 0 15 0 0 0 0 0 0
6.8345 -3.6718 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2137 -3.8991 2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8353 -1.0936 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7831 -1.0769 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3075 1.9141 3.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8578 1.1336 2.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6092 0.2525 3.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7491 1.6460 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1910 2.4731 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4103 1.1831 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2202 1.0019 2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6012 1.3438 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3200 -1.5786 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8453 -1.4067 -2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4840 0.4582 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5339 1.6180 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5396 0.4688 -3.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8883 0.8240 -2.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1640 -2.1968 -2.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3163 -0.9440 -2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9049 -2.1941 -5.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2438 -1.1684 -4.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0621 0.8288 -4.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9942 -0.8816 -7.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6352 0.5997 -6.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4170 -1.1190 -7.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5879 -0.8244 -9.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9892 2.1452 -8.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1590 0.8308 -11.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6986 1.6024 -11.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1387 3.0966 -12.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7805 3.7600 -10.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3056 4.1997 -10.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9676 2.5259 -11.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9127 3.6263 -8.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3398 2.9420 -9.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1341 0.3947 -10.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3195 -0.6442 -9.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9972 0.5175 -9.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5098 2.1218 -6.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1216 2.5072 -6.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7723 0.8039 -7.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0262 2.1664 -4.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4361 1.4341 -4.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0718 -1.2364 -6.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5452 -2.1488 -4.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1605 -1.0638 -4.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8378 -0.9383 3.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9066 -2.1353 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3493 -2.7582 2.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0501 -0.0375 2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8897 -0.0705 4.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4614 -1.8976 1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1881 -3.5728 3.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5378 -3.6482 3.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8143 -2.8334 4.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1205 -0.4591 4.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2307 1.3585 3.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1887 0.4913 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9357 2.1892 3.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3988 1.0750 1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2197 0.5757 4.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4647 -0.2303 2.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4709 2.1563 3.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2117 2.0910 4.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7473 1.1785 3.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9638 1.0503 6.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6923 0.4022 5.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2675 1.7541 6.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3440 -0.0867 7.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9496 -2.1589 7.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1431 -2.7266 6.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7541 -1.3587 7.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5771 -2.5477 3.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8260 -1.3055 4.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3792 -1.0609 3.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0836 -0.3367 5.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2608 -2.7150 4.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0056 -2.7602 5.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9207 -3.0903 4.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8505 -1.7016 5.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8536 -2.7908 2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0206 -1.2052 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3967 -1.9580 2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
30 29 1 0 0 0 0
46 45 1 0 0 0 0
45 44 1 0 0 0 0
44 43 1 0 0 0 0
43 75 1 0 0 0 0
7 4 1 0 0 0 0
43 41 1 0 0 0 0
41 39 1 0 0 0 0
10 12 1 0 0 0 0
4 3 1 0 0 0 0
63 64 1 0 0 0 0
3 2 1 0 0 0 0
70 71 1 6 0 0 0
2 37 1 0 0 0 0
47143 1 6 0 0 0
30 24 1 0 0 0 0
75 76 1 6 0 0 0
7 8 1 0 0 0 0
10 11 1 0 0 0 0
35 36 1 6 0 0 0
8 9 2 0 0 0 0
16104 1 6 0 0 0
32 33 1 0 0 0 0
30 31 1 6 0 0 0
9 10 1 0 0 0 0
57 58 1 0 0 0 0
16 15 1 0 0 0 0
55147 1 1 0 0 0
37 38 1 0 0 0 0
49 50 1 0 0 0 0
35 34 1 0 0 0 0
72157 1 1 0 0 0
38 39 1 0 0 0 0
46142 1 1 0 0 0
63 57 1 0 0 0 0
41 42 1 0 0 0 0
34 33 1 0 0 0 0
12 98 1 1 0 0 0
35 15 1 0 0 0 0
15103 1 1 0 0 0
28 26 1 0 0 0 0
32120 1 1 0 0 0
28 29 1 0 0 0 0
24108 1 1 0 0 0
63 69 1 0 0 0 0
26 27 1 0 0 0 0
57 56 1 0 0 0 0
18 19 1 0 0 0 0
56 55 1 0 0 0 0
2 1 2 3 0 0 0
70 69 1 0 0 0 0
4 5 1 1 0 0 0
70 55 1 0 0 0 0
4 6 1 0 0 0 0
26 25 1 0 0 0 0
64 65 1 0 0 0 0
30 32 1 0 0 0 0
65 68 1 1 0 0 0
24 18 1 0 0 0 0
15 14 1 0 0 0 0
58 59 1 0 0 0 0
70 72 1 0 0 0 0
59 62 1 1 0 0 0
55 49 1 0 0 0 0
49 48 1 0 0 0 0
50 51 1 0 0 0 0
48 47 1 0 0 0 0
51 54 1 6 0 0 0
72 47 1 0 0 0 0
14 13 1 0 0 0 0
19 20 1 0 0 0 0
13 12 1 0 0 0 0
20 23 1 6 0 0 0
12 35 1 0 0 0 0
72 73 1 0 0 0 0
65 66 2 0 0 0 0
47 46 1 0 0 0 0
65 67 2 0 0 0 0
74 73 1 0 0 0 0
59 60 2 0 0 0 0
74 75 1 0 0 0 0
59 61 2 0 0 0 0
18 17 1 0 0 0 0
20 21 2 0 0 0 0
75 46 1 0 0 0 0
20 22 2 0 0 0 0
37 7 1 0 0 0 0
51 52 2 0 0 0 0
17 16 1 0 0 0 0
51 53 2 0 0 0 0
32 16 1 0 0 0 0
43137 1 1 0 0 0
25 24 1 0 0 0 0
39 40 1 0 0 0 0
28113 1 0 0 0 0
28114 1 0 0 0 0
26111 1 6 0 0 0
25109 1 0 0 0 0
25110 1 0 0 0 0
29115 1 0 0 0 0
29116 1 0 0 0 0
18107 1 6 0 0 0
17105 1 0 0 0 0
17106 1 0 0 0 0
34123 1 0 0 0 0
34124 1 0 0 0 0
33121 1 0 0 0 0
33122 1 0 0 0 0
14101 1 0 0 0 0
14102 1 0 0 0 0
13 99 1 0 0 0 0
13100 1 0 0 0 0
37128 1 1 0 0 0
7 91 1 1 0 0 0
3 83 1 0 0 0 0
3 84 1 0 0 0 0
8 92 1 0 0 0 0
9 93 1 0 0 0 0
10 94 1 6 0 0 0
38129 1 0 0 0 0
38130 1 0 0 0 0
39131 1 6 0 0 0
63151 1 1 0 0 0
57150 1 1 0 0 0
56148 1 0 0 0 0
56149 1 0 0 0 0
69152 1 0 0 0 0
69153 1 0 0 0 0
49146 1 6 0 0 0
48144 1 0 0 0 0
48145 1 0 0 0 0
73158 1 0 0 0 0
73159 1 0 0 0 0
74160 1 0 0 0 0
74161 1 0 0 0 0
45140 1 0 0 0 0
45141 1 0 0 0 0
44138 1 0 0 0 0
44139 1 0 0 0 0
41133 1 6 0 0 0
71154 1 0 0 0 0
71155 1 0 0 0 0
71156 1 0 0 0 0
76162 1 0 0 0 0
76163 1 0 0 0 0
76164 1 0 0 0 0
11 95 1 0 0 0 0
11 96 1 0 0 0 0
11 97 1 0 0 0 0
36125 1 0 0 0 0
36126 1 0 0 0 0
36127 1 0 0 0 0
31117 1 0 0 0 0
31118 1 0 0 0 0
31119 1 0 0 0 0
42134 1 0 0 0 0
42135 1 0 0 0 0
42136 1 0 0 0 0
27112 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
5 85 1 0 0 0 0
5 86 1 0 0 0 0
5 87 1 0 0 0 0
6 88 1 0 0 0 0
6 89 1 0 0 0 0
6 90 1 0 0 0 0
40132 1 0 0 0 0
M CHG 8 23 -1 54 -1 62 -1 68 -1 77 1 78 1 79 1 80 1
M END
> <DATABASE_ID>
NP0036940
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[Na+].[Na+].[Na+].[Na+].[H]O[C@@]([H])(C([H])([H])[C@@]1([H])C(=C([H])[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@@]4([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@@]4([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H88O18S4.4Na/c1-29(36-12-14-39-34-24-46(69-73(57,58)59)43-22-32(55)16-19-53(43,8)41(34)17-20-51(36,39)6)10-11-38-33(30(2)27-50(38,4)5)23-45(56)31(3)37-13-15-40-35-25-47(70-74(60,61)62)44-26-48(71-75(63,64)65)49(72-76(66,67)68)28-54(44,9)42(35)18-21-52(37,40)7;;;;/h10-11,29,31-49,55-56H,2,12-28H2,1,3-9H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;/q;4*+1/p-4/b11-10+;;;;/t29-,31+,32-,33+,34+,35+,36-,37-,38+,39+,40+,41+,42+,43-,44-,45+,46+,47+,48+,49+,51-,52-,53-,54-;;;;/m1..../s1
> <INCHI_KEY>
VDLDXYJEDMPPHW-PQNPPCDYSA-J
> <FORMULA>
C54H84Na4O18S4
> <MOLECULAR_WEIGHT>
1241.45
> <EXACT_MASS>
1240.41312768
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
164
> <JCHEM_AVERAGE_POLARIZABILITY>
121.15410800073307
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
tetrasodium (1S,2R,5R,7S,8S,10S,11S,14R,15R)-14-[(2R,3E)-4-[(1S,5R)-5-[(2S,3S)-3-[(1S,2R,4S,5S,7S,8S,10S,11S,14R,15S)-2,15-dimethyl-4,5,8-tris(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-hydroxybutyl]-2,2-dimethyl-4-methylidenecyclopentyl]but-3-en-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl sulfate
> <ALOGPS_LOGP>
1.78
> <JCHEM_LOGP>
1.5288686564920242
> <ALOGPS_LOGS>
-5.81
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
-1.9739606763204538
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.460580865055716
> <JCHEM_PKA_STRONGEST_BASIC>
-0.4437521609495053
> <JCHEM_POLAR_SURFACE_AREA>
306.18
> <JCHEM_REFRACTIVITY>
278.2114
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.92e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
tetrasodium (1S,2R,5R,7S,8S,10S,11S,14R,15R)-14-[(2R,3E)-4-[(1S,5R)-5-[(2S,3S)-3-[(1S,2R,4S,5S,7S,8S,10S,11S,14R,15S)-2,15-dimethyl-4,5,8-tris(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-hydroxybutyl]-2,2-dimethyl-4-methylidenecyclopentyl]but-3-en-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl sulfate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0036940 (manadosterol B)
RDKit 3D
164168 0 0 0 0 0 0 0 0999 V2000
5.9496 -3.2245 1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7826 -1.8953 1.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7818 -0.9301 1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2257 0.4750 1.4349 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7757 0.9661 2.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6628 1.5005 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6786 0.2325 1.5141 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9920 0.3485 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8952 -0.5941 -0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2945 -0.4346 -2.1863 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1564 0.5901 -2.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4228 -0.1257 -3.2119 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5491 -1.2045 -3.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1523 -1.2479 -4.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5140 -0.0630 -5.3177 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5554 -0.0250 -6.8521 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9918 -0.1464 -7.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0876 0.0185 -8.9030 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4699 0.0551 -9.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0882 -1.1661 -10.1303 S 0 0 1 0 0 6 0 0 0 0 0 0
8.8571 -2.3497 -9.3086 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3147 -1.1241 -11.3688 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4909 -0.7933 -10.2849 O 0 0 0 0 0 1 0 0 0 0 0 0
6.4347 1.3459 -9.3394 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6287 1.6202 -10.8441 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0681 2.9821 -11.2527 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8472 4.0335 -10.6761 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6191 3.1640 -10.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4110 2.8515 -9.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9374 1.4507 -8.8993 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0564 0.3709 -9.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8937 1.3027 -7.3329 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4906 1.5003 -6.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4707 1.3337 -5.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0791 -0.0064 -4.7293 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1728 -1.1764 -5.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5890 -1.1298 2.2626 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2166 -1.8366 2.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1097 -0.9913 2.9438 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5248 -0.7048 4.2818 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7002 -1.6709 2.9370 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7199 -2.9969 3.7078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3992 -0.7101 3.4972 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4632 0.6276 2.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9068 1.1409 2.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5591 0.2191 3.8085 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0928 0.1670 3.8745 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6999 1.5652 4.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2220 1.5606 4.2789 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6726 2.8903 4.5358 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6394 4.0150 3.3464 S 0 0 2 0 0 6 0 0 0 0 0 0
-7.7479 4.9099 3.6685 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8215 3.2711 2.1012 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3207 4.6334 3.4784 O 0 0 0 0 0 1 0 0 0 0 0 0
-6.5453 0.6444 5.4929 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0195 0.7119 5.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2731 -0.1420 7.2239 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4943 0.4286 8.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1223 0.5615 9.7768 S 0 0 2 0 0 6 0 0 0 0 0 0
-9.3382 1.3517 9.6046 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0720 1.2461 10.5302 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3451 -0.8151 10.2046 O 0 0 0 0 0 1 0 0 0 0 0 0
-7.8660 -1.6128 6.9968 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7386 -2.1942 6.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1329 -3.7756 6.1054 S 0 0 1 0 0 6 0 0 0 0 0 0
-10.2017 -3.8409 7.0968 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5731 -4.0802 4.7439 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9061 -4.4708 6.4872 O 0 0 0 0 0 1 0 0 0 0 0 0
-6.3997 -1.6816 6.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0628 -0.8279 5.2516 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7456 -1.4657 4.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5018 -0.7765 5.0434 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8237 -2.1599 4.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2969 -2.0735 4.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8964 -1.1595 3.5402 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3167 -1.8060 2.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3660 6.8307 6.5755 Na 0 0 0 0 0 15 0 0 0 0 0 0
9.5933 -0.0710 -6.2662 Na 0 0 0 0 0 15 0 0 0 0 0 0
3.2556 -7.2131 -3.0213 Na 0 0 0 0 0 15 0 0 0 0 0 0
-3.2990 -4.4784 1.2559 Na 0 0 0 0 0 15 0 0 0 0 0 0
6.8345 -3.6718 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2137 -3.8991 2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8353 -1.0936 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7831 -1.0769 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3075 1.9141 3.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8578 1.1336 2.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6092 0.2525 3.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7491 1.6460 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1910 2.4731 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4103 1.1831 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2202 1.0019 2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6012 1.3438 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3200 -1.5786 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8453 -1.4067 -2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4840 0.4582 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5339 1.6180 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5396 0.4688 -3.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8883 0.8240 -2.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1640 -2.1968 -2.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3163 -0.9440 -2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9049 -2.1941 -5.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2438 -1.1684 -4.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0621 0.8288 -4.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9942 -0.8816 -7.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6352 0.5997 -6.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4170 -1.1190 -7.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5879 -0.8244 -9.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9892 2.1452 -8.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1590 0.8308 -11.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6986 1.6024 -11.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1387 3.0966 -12.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7805 3.7600 -10.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3056 4.1997 -10.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9676 2.5259 -11.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9127 3.6263 -8.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3398 2.9420 -9.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1341 0.3947 -10.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3195 -0.6442 -9.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9972 0.5175 -9.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5098 2.1218 -6.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1216 2.5072 -6.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7723 0.8039 -7.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0262 2.1664 -4.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4361 1.4341 -4.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0718 -1.2364 -6.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5452 -2.1488 -4.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1605 -1.0638 -4.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8378 -0.9383 3.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9066 -2.1353 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3493 -2.7582 2.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0501 -0.0375 2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8897 -0.0705 4.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4614 -1.8976 1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1881 -3.5728 3.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5378 -3.6482 3.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8143 -2.8334 4.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2307 1.3585 3.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1887 0.4913 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9357 2.1892 3.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3988 1.0750 1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7473 1.1785 3.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9207 -3.0903 4.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8536 -2.7908 2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0206 -1.2052 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3967 -1.9580 2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
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47143 1 6
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57 58 1 0
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55147 1 1
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49 50 1 0
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2 1 2 3
70 69 1 0
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65 66 2 0
47 46 1 0
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18 17 1 0
20 21 2 0
75 46 1 0
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37 7 1 0
51 52 2 0
17 16 1 0
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32 16 1 0
43137 1 1
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28114 1 0
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34123 1 0
34124 1 0
33121 1 0
33122 1 0
14101 1 0
14102 1 0
13 99 1 0
13100 1 0
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7 91 1 1
3 83 1 0
3 84 1 0
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38130 1 0
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57150 1 1
56148 1 0
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73158 1 0
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74160 1 0
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27112 1 0
1 81 1 0
1 82 1 0
5 85 1 0
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5 87 1 0
6 88 1 0
6 89 1 0
6 90 1 0
40132 1 0
M CHG 8 23 -1 54 -1 62 -1 68 -1 77 1 78 1 79 1 80 1
M END
PDB for NP0036940 (manadosterol B)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 5.950 -3.224 1.693 0.00 0.00 C+0 HETATM 2 C UNK 0 5.783 -1.895 1.710 0.00 0.00 C+0 HETATM 3 C UNK 0 6.782 -0.930 1.110 0.00 0.00 C+0 HETATM 4 C UNK 0 6.226 0.475 1.435 0.00 0.00 C+0 HETATM 5 C UNK 0 6.776 0.966 2.796 0.00 0.00 C+0 HETATM 6 C UNK 0 6.663 1.500 0.376 0.00 0.00 C+0 HETATM 7 C UNK 0 4.679 0.233 1.514 0.00 0.00 C+0 HETATM 8 C UNK 0 3.992 0.349 0.158 0.00 0.00 C+0 HETATM 9 C UNK 0 3.895 -0.594 -0.796 0.00 0.00 C+0 HETATM 10 C UNK 0 3.295 -0.435 -2.186 0.00 0.00 C+0 HETATM 11 C UNK 0 2.156 0.590 -2.211 0.00 0.00 C+0 HETATM 12 C UNK 0 4.423 -0.126 -3.212 0.00 0.00 C+0 HETATM 13 C UNK 0 5.549 -1.204 -3.198 0.00 0.00 C+0 HETATM 14 C UNK 0 6.152 -1.248 -4.609 0.00 0.00 C+0 HETATM 15 C UNK 0 5.514 -0.063 -5.318 0.00 0.00 C+0 HETATM 16 C UNK 0 5.555 -0.025 -6.852 0.00 0.00 C+0 HETATM 17 C UNK 0 6.992 -0.146 -7.382 0.00 0.00 C+0 HETATM 18 C UNK 0 7.088 0.019 -8.903 0.00 0.00 C+0 HETATM 19 O UNK 0 8.470 0.055 -9.242 0.00 0.00 O+0 HETATM 20 S UNK 0 9.088 -1.166 -10.130 0.00 0.00 S+0 HETATM 21 O UNK 0 8.857 -2.350 -9.309 0.00 0.00 O+0 HETATM 22 O UNK 0 8.315 -1.124 -11.369 0.00 0.00 O+0 HETATM 23 O UNK 0 10.491 -0.793 -10.285 0.00 0.00 O-1 HETATM 24 C UNK 0 6.435 1.346 -9.339 0.00 0.00 C+0 HETATM 25 C UNK 0 6.629 1.620 -10.844 0.00 0.00 C+0 HETATM 26 C UNK 0 6.068 2.982 -11.253 0.00 0.00 C+0 HETATM 27 O UNK 0 6.847 4.034 -10.676 0.00 0.00 O+0 HETATM 28 C UNK 0 4.619 3.164 -10.814 0.00 0.00 C+0 HETATM 29 C UNK 0 4.411 2.852 -9.326 0.00 0.00 C+0 HETATM 30 C UNK 0 4.937 1.451 -8.899 0.00 0.00 C+0 HETATM 31 C UNK 0 4.056 0.371 -9.579 0.00 0.00 C+0 HETATM 32 C UNK 0 4.894 1.303 -7.333 0.00 0.00 C+0 HETATM 33 C UNK 0 3.491 1.500 -6.708 0.00 0.00 C+0 HETATM 34 C UNK 0 3.471 1.334 -5.177 0.00 0.00 C+0 HETATM 35 C UNK 0 4.079 -0.006 -4.729 0.00 0.00 C+0 HETATM 36 C UNK 0 3.173 -1.176 -5.182 0.00 0.00 C+0 HETATM 37 C UNK 0 4.589 -1.130 2.263 0.00 0.00 C+0 HETATM 38 C UNK 0 3.217 -1.837 2.279 0.00 0.00 C+0 HETATM 39 C UNK 0 2.110 -0.991 2.944 0.00 0.00 C+0 HETATM 40 O UNK 0 2.525 -0.705 4.282 0.00 0.00 O+0 HETATM 41 C UNK 0 0.700 -1.671 2.937 0.00 0.00 C+0 HETATM 42 C UNK 0 0.720 -2.997 3.708 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.399 -0.710 3.497 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.463 0.628 2.701 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.907 1.141 2.790 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.559 0.219 3.809 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.093 0.167 3.874 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.700 1.565 4.044 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.222 1.561 4.279 0.00 0.00 C+0 HETATM 50 O UNK 0 -6.673 2.890 4.536 0.00 0.00 O+0 HETATM 51 S UNK 0 -6.639 4.015 3.346 0.00 0.00 S+0 HETATM 52 O UNK 0 -7.748 4.910 3.668 0.00 0.00 O+0 HETATM 53 O UNK 0 -6.822 3.271 2.101 0.00 0.00 O+0 HETATM 54 O UNK 0 -5.321 4.633 3.478 0.00 0.00 O-1 HETATM 55 C UNK 0 -6.545 0.644 5.493 0.00 0.00 C+0 HETATM 56 C UNK 0 -8.020 0.712 5.958 0.00 0.00 C+0 HETATM 57 C UNK 0 -8.273 -0.142 7.224 0.00 0.00 C+0 HETATM 58 O UNK 0 -7.494 0.429 8.279 0.00 0.00 O+0 HETATM 59 S UNK 0 -8.122 0.562 9.777 0.00 0.00 S+0 HETATM 60 O UNK 0 -9.338 1.352 9.605 0.00 0.00 O+0 HETATM 61 O UNK 0 -7.072 1.246 10.530 0.00 0.00 O+0 HETATM 62 O UNK 0 -8.345 -0.815 10.205 0.00 0.00 O-1 HETATM 63 C UNK 0 -7.866 -1.613 6.997 0.00 0.00 C+0 HETATM 64 O UNK 0 -8.739 -2.194 6.030 0.00 0.00 O+0 HETATM 65 S UNK 0 -9.133 -3.776 6.105 0.00 0.00 S+0 HETATM 66 O UNK 0 -10.202 -3.841 7.097 0.00 0.00 O+0 HETATM 67 O UNK 0 -9.573 -4.080 4.744 0.00 0.00 O+0 HETATM 68 O UNK 0 -7.906 -4.471 6.487 0.00 0.00 O-1 HETATM 69 C UNK 0 -6.400 -1.682 6.517 0.00 0.00 C+0 HETATM 70 C UNK 0 -6.063 -0.828 5.252 0.00 0.00 C+0 HETATM 71 C UNK 0 -6.746 -1.466 4.013 0.00 0.00 C+0 HETATM 72 C UNK 0 -4.502 -0.777 5.043 0.00 0.00 C+0 HETATM 73 C UNK 0 -3.824 -2.160 4.902 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.297 -2.074 4.714 0.00 0.00 C+0 HETATM 75 C UNK 0 -1.896 -1.159 3.540 0.00 0.00 C+0 HETATM 76 C UNK 0 -2.317 -1.806 2.200 0.00 0.00 C+0 HETATM 77 Na UNK 0 -8.366 6.831 6.575 0.00 0.00 Na+1 HETATM 78 Na UNK 0 9.593 -0.071 -6.266 0.00 0.00 Na+1 HETATM 79 Na UNK 0 3.256 -7.213 -3.021 0.00 0.00 Na+1 HETATM 80 Na UNK 0 -3.299 -4.478 1.256 0.00 0.00 Na+1 HETATM 81 H UNK 0 6.835 -3.672 1.252 0.00 0.00 H+0 HETATM 82 H UNK 0 5.214 -3.899 2.117 0.00 0.00 H+0 HETATM 83 H UNK 0 6.835 -1.094 0.027 0.00 0.00 H+0 HETATM 84 H UNK 0 7.783 -1.077 1.530 0.00 0.00 H+0 HETATM 85 H UNK 0 6.308 1.914 3.083 0.00 0.00 H+0 HETATM 86 H UNK 0 7.858 1.134 2.741 0.00 0.00 H+0 HETATM 87 H UNK 0 6.609 0.253 3.607 0.00 0.00 H+0 HETATM 88 H UNK 0 7.749 1.646 0.397 0.00 0.00 H+0 HETATM 89 H UNK 0 6.191 2.473 0.554 0.00 0.00 H+0 HETATM 90 H UNK 0 6.410 1.183 -0.641 0.00 0.00 H+0 HETATM 91 H UNK 0 4.220 1.002 2.151 0.00 0.00 H+0 HETATM 92 H UNK 0 3.601 1.344 -0.050 0.00 0.00 H+0 HETATM 93 H UNK 0 4.320 -1.579 -0.609 0.00 0.00 H+0 HETATM 94 H UNK 0 2.845 -1.407 -2.430 0.00 0.00 H+0 HETATM 95 H UNK 0 1.484 0.458 -1.355 0.00 0.00 H+0 HETATM 96 H UNK 0 2.534 1.618 -2.193 0.00 0.00 H+0 HETATM 97 H UNK 0 1.540 0.469 -3.105 0.00 0.00 H+0 HETATM 98 H UNK 0 4.888 0.824 -2.904 0.00 0.00 H+0 HETATM 99 H UNK 0 5.164 -2.197 -2.937 0.00 0.00 H+0 HETATM 100 H UNK 0 6.316 -0.944 -2.461 0.00 0.00 H+0 HETATM 101 H UNK 0 5.905 -2.194 -5.103 0.00 0.00 H+0 HETATM 102 H UNK 0 7.244 -1.168 -4.575 0.00 0.00 H+0 HETATM 103 H UNK 0 6.062 0.829 -4.969 0.00 0.00 H+0 HETATM 104 H UNK 0 4.994 -0.882 -7.239 0.00 0.00 H+0 HETATM 105 H UNK 0 7.635 0.600 -6.895 0.00 0.00 H+0 HETATM 106 H UNK 0 7.417 -1.119 -7.105 0.00 0.00 H+0 HETATM 107 H UNK 0 6.588 -0.824 -9.395 0.00 0.00 H+0 HETATM 108 H UNK 0 6.989 2.145 -8.822 0.00 0.00 H+0 HETATM 109 H UNK 0 6.159 0.831 -11.441 0.00 0.00 H+0 HETATM 110 H UNK 0 7.699 1.602 -11.083 0.00 0.00 H+0 HETATM 111 H UNK 0 6.139 3.097 -12.340 0.00 0.00 H+0 HETATM 112 H UNK 0 7.781 3.760 -10.734 0.00 0.00 H+0 HETATM 113 H UNK 0 4.306 4.200 -10.994 0.00 0.00 H+0 HETATM 114 H UNK 0 3.968 2.526 -11.421 0.00 0.00 H+0 HETATM 115 H UNK 0 4.913 3.626 -8.732 0.00 0.00 H+0 HETATM 116 H UNK 0 3.340 2.942 -9.111 0.00 0.00 H+0 HETATM 117 H UNK 0 4.134 0.395 -10.669 0.00 0.00 H+0 HETATM 118 H UNK 0 4.319 -0.644 -9.272 0.00 0.00 H+0 HETATM 119 H UNK 0 2.997 0.518 -9.343 0.00 0.00 H+0 HETATM 120 H UNK 0 5.510 2.122 -6.928 0.00 0.00 H+0 HETATM 121 H UNK 0 3.122 2.507 -6.932 0.00 0.00 H+0 HETATM 122 H UNK 0 2.772 0.804 -7.151 0.00 0.00 H+0 HETATM 123 H UNK 0 4.026 2.166 -4.727 0.00 0.00 H+0 HETATM 124 H UNK 0 2.436 1.434 -4.838 0.00 0.00 H+0 HETATM 125 H UNK 0 3.072 -1.236 -6.269 0.00 0.00 H+0 HETATM 126 H UNK 0 3.545 -2.149 -4.845 0.00 0.00 H+0 HETATM 127 H UNK 0 2.160 -1.064 -4.780 0.00 0.00 H+0 HETATM 128 H UNK 0 4.838 -0.938 3.316 0.00 0.00 H+0 HETATM 129 H UNK 0 2.907 -2.135 1.273 0.00 0.00 H+0 HETATM 130 H UNK 0 3.349 -2.758 2.856 0.00 0.00 H+0 HETATM 131 H UNK 0 2.050 -0.038 2.412 0.00 0.00 H+0 HETATM 132 H UNK 0 1.890 -0.071 4.657 0.00 0.00 H+0 HETATM 133 H UNK 0 0.461 -1.898 1.890 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.188 -3.573 3.520 0.00 0.00 H+0 HETATM 135 H UNK 0 1.538 -3.648 3.391 0.00 0.00 H+0 HETATM 136 H UNK 0 0.814 -2.833 4.786 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.121 -0.459 4.531 0.00 0.00 H+0 HETATM 138 H UNK 0 0.231 1.359 3.132 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.189 0.491 1.649 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.936 2.189 3.104 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.399 1.075 1.813 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.220 0.576 4.796 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.465 -0.230 2.925 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.471 2.156 3.150 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.212 2.091 4.875 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.747 1.179 3.397 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.964 1.050 6.336 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.692 0.402 5.151 0.00 0.00 H+0 HETATM 149 H UNK 0 -8.268 1.754 6.195 0.00 0.00 H+0 HETATM 150 H UNK 0 -9.344 -0.087 7.455 0.00 0.00 H+0 HETATM 151 H UNK 0 -7.950 -2.159 7.944 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.143 -2.727 6.320 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.754 -1.359 7.345 0.00 0.00 H+0 HETATM 154 H UNK 0 -6.577 -2.548 3.982 0.00 0.00 H+0 HETATM 155 H UNK 0 -7.826 -1.306 4.001 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.379 -1.061 3.067 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.084 -0.337 5.963 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.261 -2.715 4.066 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.006 -2.760 5.801 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.921 -3.090 4.577 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.851 -1.702 5.645 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.854 -2.791 2.079 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.021 -1.205 1.334 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.397 -1.958 2.126 0.00 0.00 H+0 CONECT 1 2 81 82 CONECT 2 3 37 1 CONECT 3 4 2 83 84 CONECT 4 7 3 5 6 CONECT 5 4 85 86 87 CONECT 6 4 88 89 90 CONECT 7 4 8 37 91 CONECT 8 7 9 92 CONECT 9 8 10 93 CONECT 10 12 11 9 94 CONECT 11 10 95 96 97 CONECT 12 10 98 13 35 CONECT 13 14 12 99 100 CONECT 14 15 13 101 102 CONECT 15 16 35 103 14 CONECT 16 104 15 17 32 CONECT 17 18 16 105 106 CONECT 18 19 24 17 107 CONECT 19 18 20 CONECT 20 19 23 21 22 CONECT 21 20 CONECT 22 20 CONECT 23 20 CONECT 24 30 108 18 25 CONECT 25 26 24 109 110 CONECT 26 28 27 25 111 CONECT 27 26 112 CONECT 28 26 29 113 114 CONECT 29 30 28 115 116 CONECT 30 29 24 31 32 CONECT 31 30 117 118 119 CONECT 32 33 120 30 16 CONECT 33 32 34 121 122 CONECT 34 35 33 123 124 CONECT 35 36 34 15 12 CONECT 36 35 125 126 127 CONECT 37 2 38 7 128 CONECT 38 37 39 129 130 CONECT 39 41 38 40 131 CONECT 40 39 132 CONECT 41 43 39 42 133 CONECT 42 41 134 135 136 CONECT 43 44 75 41 137 CONECT 44 45 43 138 139 CONECT 45 46 44 140 141 CONECT 46 45 142 47 75 CONECT 47 143 48 72 46 CONECT 48 49 47 144 145 CONECT 49 50 55 48 146 CONECT 50 49 51 CONECT 51 50 54 52 53 CONECT 52 51 CONECT 53 51 CONECT 54 51 CONECT 55 147 56 70 49 CONECT 56 57 55 148 149 CONECT 57 58 63 56 150 CONECT 58 57 59 CONECT 59 58 62 60 61 CONECT 60 59 CONECT 61 59 CONECT 62 59 CONECT 63 64 57 69 151 CONECT 64 63 65 CONECT 65 64 68 66 67 CONECT 66 65 CONECT 67 65 CONECT 68 65 CONECT 69 63 70 152 153 CONECT 70 71 69 55 72 CONECT 71 70 154 155 156 CONECT 72 157 70 47 73 CONECT 73 72 74 158 159 CONECT 74 73 75 160 161 CONECT 75 43 76 74 46 CONECT 76 75 162 163 164 CONECT 81 1 CONECT 82 1 CONECT 83 3 CONECT 84 3 CONECT 85 5 CONECT 86 5 CONECT 87 5 CONECT 88 6 CONECT 89 6 CONECT 90 6 CONECT 91 7 CONECT 92 8 CONECT 93 9 CONECT 94 10 CONECT 95 11 CONECT 96 11 CONECT 97 11 CONECT 98 12 CONECT 99 13 CONECT 100 13 CONECT 101 14 CONECT 102 14 CONECT 103 15 CONECT 104 16 CONECT 105 17 CONECT 106 17 CONECT 107 18 CONECT 108 24 CONECT 109 25 CONECT 110 25 CONECT 111 26 CONECT 112 27 CONECT 113 28 CONECT 114 28 CONECT 115 29 CONECT 116 29 CONECT 117 31 CONECT 118 31 CONECT 119 31 CONECT 120 32 CONECT 121 33 CONECT 122 33 CONECT 123 34 CONECT 124 34 CONECT 125 36 CONECT 126 36 CONECT 127 36 CONECT 128 37 CONECT 129 38 CONECT 130 38 CONECT 131 39 CONECT 132 40 CONECT 133 41 CONECT 134 42 CONECT 135 42 CONECT 136 42 CONECT 137 43 CONECT 138 44 CONECT 139 44 CONECT 140 45 CONECT 141 45 CONECT 142 46 CONECT 143 47 CONECT 144 48 CONECT 145 48 CONECT 146 49 CONECT 147 55 CONECT 148 56 CONECT 149 56 CONECT 150 57 CONECT 151 63 CONECT 152 69 CONECT 153 69 CONECT 154 71 CONECT 155 71 CONECT 156 71 CONECT 157 72 CONECT 158 73 CONECT 159 73 CONECT 160 74 CONECT 161 74 CONECT 162 76 CONECT 163 76 CONECT 164 76 MASTER 0 0 0 0 0 0 0 0 164 0 336 0 END SMILES for NP0036940 (manadosterol B)[Na+].[Na+].[Na+].[Na+].[H]O[C@@]([H])(C([H])([H])[C@@]1([H])C(=C([H])[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@@]4([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@@]4([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H] INCHI for NP0036940 (manadosterol B)InChI=1S/C54H88O18S4.4Na/c1-29(36-12-14-39-34-24-46(69-73(57,58)59)43-22-32(55)16-19-53(43,8)41(34)17-20-51(36,39)6)10-11-38-33(30(2)27-50(38,4)5)23-45(56)31(3)37-13-15-40-35-25-47(70-74(60,61)62)44-26-48(71-75(63,64)65)49(72-76(66,67)68)28-54(44,9)42(35)18-21-52(37,40)7;;;;/h10-11,29,31-49,55-56H,2,12-28H2,1,3-9H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;/q;4*+1/p-4/b11-10+;;;;/t29-,31+,32-,33+,34+,35+,36-,37-,38+,39+,40+,41+,42+,43-,44-,45+,46+,47+,48+,49+,51-,52-,53-,54-;;;;/m1..../s1 3D Structure for NP0036940 (manadosterol B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H84Na4O18S4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1241.4500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1240.41313 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | tetrasodium (1S,2R,5R,7S,8S,10S,11S,14R,15R)-14-[(2R,3E)-4-[(1S,5R)-5-[(2S,3S)-3-[(1S,2R,4S,5S,7S,8S,10S,11S,14R,15S)-2,15-dimethyl-4,5,8-tris(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-hydroxybutyl]-2,2-dimethyl-4-methylidenecyclopentyl]but-3-en-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | tetrasodium (1S,2R,5R,7S,8S,10S,11S,14R,15R)-14-[(2R,3E)-4-[(1S,5R)-5-[(2S,3S)-3-[(1S,2R,4S,5S,7S,8S,10S,11S,14R,15S)-2,15-dimethyl-4,5,8-tris(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-hydroxybutyl]-2,2-dimethyl-4-methylidenecyclopentyl]but-3-en-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [Na+].[Na+].[Na+].[Na+].[H]O[C@@]([H])(C([H])([H])[C@@]1([H])C(=C([H])[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@@]4([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@@]4([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H88O18S4.4Na/c1-29(36-12-14-39-34-24-46(69-73(57,58)59)43-22-32(55)16-19-53(43,8)41(34)17-20-51(36,39)6)10-11-38-33(30(2)27-50(38,4)5)23-45(56)31(3)37-13-15-40-35-25-47(70-74(60,61)62)44-26-48(71-75(63,64)65)49(72-76(66,67)68)28-54(44,9)42(35)18-21-52(37,40)7;;;;/h10-11,29,31-49,55-56H,2,12-28H2,1,3-9H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;/q;4*+1/p-4/b11-10+;;;;/t29-,31+,32-,33+,34+,35+,36-,37-,38+,39+,40+,41+,42+,43-,44-,45+,46+,47+,48+,49+,51-,52-,53-,54-;;;;/m1..../s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VDLDXYJEDMPPHW-PQNPPCDYSA-J | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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