Showing NP-Card for A447 C. Cytorhodin A (NP0024699)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:00:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:49:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0024699 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | A447 C. Cytorhodin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | A447 C. Cytorhodin A is found in Streptomyces cyaneus. A447 C. Cytorhodin A was first documented in 1987 (Shimosaka, A., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0024699 (A447 C. Cytorhodin A)
Mrv1652306192119003D
170179 0 0 0 0 999 V2000
0.8107 6.4296 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2481 5.3301 0.0830 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2534 3.9565 0.5988 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9025 4.2171 1.8551 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9679 3.0277 0.7857 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5680 1.6855 1.4050 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2664 1.9634 2.7880 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1128 1.2821 3.7156 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5068 1.9237 3.7666 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1822 1.7078 5.1388 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6524 1.9279 5.1684 N 0 0 1 0 0 0 0 0 0 0 0 0
-5.0283 3.2437 4.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4398 0.8801 4.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6872 0.3683 5.7581 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9439 -0.6992 4.8211 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8787 -2.0052 5.3946 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0431 -2.8888 4.4734 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6624 -2.9705 3.0799 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1899 -2.8307 3.1089 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7583 -3.6370 2.0694 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9873 -2.9086 0.8598 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7527 -3.8152 -0.1013 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9296 -5.0439 -0.4876 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4250 -4.7662 -0.4491 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7732 -5.5665 -1.4336 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1510 -3.2708 -0.6795 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6576 -2.9580 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7711 -2.4256 0.2970 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7210 -3.2834 4.4839 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2432 -3.2033 4.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1987 -2.5125 5.5770 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1471 0.4864 5.9648 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8066 1.0223 7.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5214 1.3697 5.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6958 1.0804 0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0305 -0.2540 1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0845 -1.0082 1.7646 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2832 -0.7897 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2114 0.0058 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8651 1.3164 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7437 2.1241 -0.9338 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6092 1.8635 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2336 3.2654 -0.4063 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5272 3.1277 -1.6503 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 3.1808 -2.8463 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8372 4.5934 -3.1079 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8139 4.9837 -4.6054 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6785 6.1634 -4.9224 N 0 0 1 0 0 0 0 0 0 0 0 0
2.4290 6.6694 -6.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4941 7.2686 -3.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1541 3.7202 -5.4420 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4308 3.1993 -5.0316 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4876 3.3672 -5.9746 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3086 2.4740 -7.2067 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2099 1.0001 -6.8122 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8479 0.7297 -5.4455 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2031 -0.6563 -5.3876 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4962 -1.3266 -4.3461 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9092 -2.7934 -4.3293 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1847 -3.5247 -3.2068 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6764 -3.2650 -3.2261 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1408 -3.7042 -1.9778 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3631 -1.7730 -3.4440 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8794 -1.5384 -3.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0854 -1.2562 -4.5618 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0623 1.6577 -5.2591 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7582 1.4330 -3.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7323 3.0564 -5.3344 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1055 2.6153 -5.1498 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0335 2.5694 -6.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4152 2.8223 -3.9112 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5485 -0.5389 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3331 0.1247 -0.8648 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9331 -1.8751 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2420 -2.3343 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6101 -3.6083 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6744 -4.4234 1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3751 -3.9635 1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5205 -4.8246 1.9937 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9973 -2.6837 0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6341 -2.1751 1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7939 -2.8982 1.6983 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4002 7.3412 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1249 6.6758 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6996 6.1482 -0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0596 5.6806 0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6791 5.2347 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7561 3.4479 2.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6972 3.5188 1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4669 2.8549 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4089 0.9885 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1639 0.2270 3.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1075 1.5239 2.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4242 3.0023 3.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7903 2.4921 5.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0859 3.4454 4.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8713 3.3301 3.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4608 4.0368 5.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3496 -0.0629 5.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1648 0.7207 3.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5077 1.1278 4.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2092 0.1568 6.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4079 -1.9774 6.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0200 -2.5063 4.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9842 -3.8991 4.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2539 -2.1685 2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3549 -3.9080 2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4599 -1.7757 2.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6158 -2.0400 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9907 -3.2518 -1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6992 -4.1429 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2437 -5.3962 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1494 -5.8706 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0300 -5.0607 0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9635 -6.4966 -1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5373 -2.9780 -1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4903 -1.8831 -0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2051 -3.2352 0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1316 -3.4893 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4447 -4.3322 4.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5924 -3.5022 5.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5880 -2.1761 4.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7204 -3.8499 3.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6636 -0.4895 5.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2070 0.3736 8.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1999 2.0339 7.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2797 1.0894 7.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4351 -1.9169 1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5841 1.6362 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1277 3.8897 -0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0997 2.4359 -2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8515 4.6581 -2.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2312 5.3202 -2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7782 5.2699 -4.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6767 5.9266 -7.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0700 7.5331 -6.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3860 6.9762 -6.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8385 6.9978 -2.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1003 8.1346 -4.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4476 7.5888 -3.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1556 3.9343 -6.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5473 4.4188 -6.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1791 2.6016 -7.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4260 2.7471 -7.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6725 0.3810 -7.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1593 0.6865 -6.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1170 0.9688 -4.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7571 -0.8514 -3.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9948 -2.8875 -4.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6537 -3.2586 -5.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3785 -4.6024 -3.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5975 -3.2063 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2376 -3.8661 -4.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2103 -3.9513 -2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6307 -1.1984 -2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2677 -1.8656 -2.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6870 -0.4739 -3.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5497 -2.0669 -4.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7972 1.4532 -6.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0820 1.6643 -3.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1105 0.4031 -3.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6178 2.1046 -3.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5870 1.6315 -5.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4688 2.3535 -7.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5093 3.5193 -6.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7080 1.7960 -6.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9770 -1.7059 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6242 -3.9679 0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9556 -5.4186 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6338 -4.4032 2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
19 20 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 51 1 0 0 0 0
51 69 1 0 0 0 0
69 71 1 0 0 0 0
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51 52 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 14 1 0 0 0 0
14 32 1 0 0 0 0
32 34 1 0 0 0 0
34 8 1 0 0 0 0
14 15 1 0 0 0 0
65 58 1 0 0 0 0
53 54 1 0 0 0 0
80 81 1 0 0 0 0
74 72 1 0 0 0 0
72 39 1 0 0 0 0
38 81 1 0 0 0 0
54 55 1 0 0 0 0
81 82 2 0 0 0 0
55 56 1 0 0 0 0
72 73 2 0 0 0 0
56 66 1 0 0 0 0
66 68 1 0 0 0 0
74 80 2 0 0 0 0
68 53 1 0 0 0 0
80 78 1 0 0 0 0
78 77 2 0 0 0 0
56 57 1 0 0 0 0
77 76 1 0 0 0 0
21 22 1 0 0 0 0
76 75 2 0 0 0 0
75 74 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
38 39 2 0 0 0 0
24 26 1 0 0 0 0
39 40 1 0 0 0 0
40 42 2 0 0 0 0
26 28 1 0 0 0 0
35 36 2 0 0 0 0
36 38 1 0 0 0 0
35 42 1 0 0 0 0
28 21 1 0 0 0 0
24 25 1 0 0 0 0
61 62 1 0 0 0 0
35 6 1 0 0 0 0
42 43 1 0 0 0 0
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36 37 1 0 0 0 0
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40 41 1 0 0 0 0
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3 2 1 0 0 0 0
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2 1 1 0 0 0 0
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3 4 1 1 0 0 0
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43 44 1 0 0 0 0
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16 17 1 0 0 0 0
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21 20 1 0 0 0 0
16 15 1 0 0 0 0
29 30 1 0 0 0 0
8 7 1 0 0 0 0
10 11 1 0 0 0 0
32 33 1 0 0 0 0
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63155 1 1 0 0 0
53142 1 6 0 0 0
56147 1 1 0 0 0
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54143 1 0 0 0 0
54144 1 0 0 0 0
66159 1 6 0 0 0
45131 1 1 0 0 0
51141 1 6 0 0 0
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46132 1 0 0 0 0
46133 1 0 0 0 0
69163 1 1 0 0 0
21109 1 1 0 0 0
24114 1 1 0 0 0
25115 1 0 0 0 0
27117 1 0 0 0 0
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27119 1 0 0 0 0
23112 1 0 0 0 0
23113 1 0 0 0 0
22110 1 0 0 0 0
22111 1 0 0 0 0
26116 1 6 0 0 0
16103 1 1 0 0 0
19108 1 6 0 0 0
30121 1 0 0 0 0
30122 1 0 0 0 0
30123 1 0 0 0 0
18106 1 0 0 0 0
18107 1 0 0 0 0
17104 1 0 0 0 0
17105 1 0 0 0 0
29120 1 1 0 0 0
8 92 1 6 0 0 0
14102 1 1 0 0 0
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32124 1 1 0 0 0
77169 1 0 0 0 0
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43130 1 6 0 0 0
5 89 1 0 0 0 0
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6 91 1 1 0 0 0
37128 1 0 0 0 0
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49137 1 0 0 0 0
50138 1 0 0 0 0
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50140 1 0 0 0 0
79170 1 0 0 0 0
M END
3D MOL for NP0024699 (A447 C. Cytorhodin A)
RDKit 3D
170179 0 0 0 0 0 0 0 0999 V2000
0.8107 6.4296 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2481 5.3301 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2534 3.9565 0.5988 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9025 4.2171 1.8551 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9679 3.0277 0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5680 1.6855 1.4050 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2664 1.9634 2.7880 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1128 1.2821 3.7156 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5068 1.9237 3.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1822 1.7078 5.1388 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6524 1.9279 5.1684 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0283 3.2437 4.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4398 0.8801 4.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6872 0.3683 5.7581 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9439 -0.6992 4.8211 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8787 -2.0052 5.3946 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0431 -2.8888 4.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6624 -2.9705 3.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1899 -2.8307 3.1089 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7583 -3.6370 2.0694 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9873 -2.9086 0.8598 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7527 -3.8152 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9296 -5.0439 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4250 -4.7662 -0.4491 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7732 -5.5665 -1.4336 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1510 -3.2708 -0.6795 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6576 -2.9580 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7711 -2.4256 0.2970 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7210 -3.2834 4.4839 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2432 -3.2033 4.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1987 -2.5125 5.5770 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1471 0.4864 5.9648 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8066 1.0223 7.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5214 1.3697 5.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6958 1.0804 0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0305 -0.2540 1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0845 -1.0082 1.7646 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2832 -0.7897 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2114 0.0058 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8651 1.3164 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7437 2.1241 -0.9338 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6092 1.8635 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2336 3.2654 -0.4063 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5272 3.1277 -1.6503 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 3.1808 -2.8463 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8372 4.5934 -3.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8139 4.9837 -4.6054 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6785 6.1634 -4.9224 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4290 6.6694 -6.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4941 7.2686 -3.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1541 3.7202 -5.4420 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4308 3.1993 -5.0316 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4876 3.3672 -5.9746 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3086 2.4740 -7.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2099 1.0001 -6.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8479 0.7297 -5.4455 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2031 -0.6563 -5.3876 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4962 -1.3266 -4.3461 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9092 -2.7934 -4.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1847 -3.5247 -3.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6764 -3.2650 -3.2261 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1408 -3.7042 -1.9778 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3631 -1.7730 -3.4440 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8794 -1.5384 -3.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0854 -1.2562 -4.5618 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0623 1.6577 -5.2591 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7582 1.4330 -3.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7323 3.0564 -5.3344 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1055 2.6153 -5.1498 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0335 2.5694 -6.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4152 2.8223 -3.9112 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5485 -0.5389 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3331 0.1247 -0.8648 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9331 -1.8751 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2420 -2.3343 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6101 -3.6083 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6744 -4.4234 1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3751 -3.9635 1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5205 -4.8246 1.9937 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9973 -2.6837 0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6341 -2.1751 1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7939 -2.8982 1.6983 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4002 7.3412 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1249 6.6758 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6996 6.1482 -0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0596 5.6806 0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6791 5.2347 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7561 3.4479 2.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6972 3.5188 1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4669 2.8549 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4089 0.9885 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1639 0.2270 3.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1075 1.5239 2.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4242 3.0023 3.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7903 2.4921 5.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0859 3.4454 4.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8713 3.3301 3.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4608 4.0368 5.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3496 -0.0629 5.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1648 0.7207 3.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5077 1.1278 4.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2092 0.1568 6.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4079 -1.9774 6.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0200 -2.5063 4.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9842 -3.8991 4.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2539 -2.1685 2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3549 -3.9080 2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4599 -1.7757 2.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6158 -2.0400 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9907 -3.2518 -1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6992 -4.1429 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2437 -5.3962 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1494 -5.8706 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0300 -5.0607 0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9635 -6.4966 -1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5373 -2.9780 -1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4903 -1.8831 -0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2051 -3.2352 0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1316 -3.4893 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4447 -4.3322 4.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5924 -3.5022 5.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5880 -2.1761 4.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7204 -3.8499 3.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6636 -0.4895 5.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2070 0.3736 8.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1999 2.0339 7.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2797 1.0894 7.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4351 -1.9169 1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5841 1.6362 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1277 3.8897 -0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0997 2.4359 -2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8515 4.6581 -2.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2312 5.3202 -2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7782 5.2699 -4.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6767 5.9266 -7.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0700 7.5331 -6.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3860 6.9762 -6.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8385 6.9978 -2.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1003 8.1346 -4.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4476 7.5888 -3.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1556 3.9343 -6.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5473 4.4188 -6.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1791 2.6016 -7.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4260 2.7471 -7.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6725 0.3810 -7.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1593 0.6865 -6.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1170 0.9688 -4.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7571 -0.8514 -3.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9948 -2.8875 -4.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6537 -3.2586 -5.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3785 -4.6024 -3.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5975 -3.2063 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2376 -3.8661 -4.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2103 -3.9513 -2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6307 -1.1984 -2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2677 -1.8656 -2.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6870 -0.4739 -3.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5497 -2.0669 -4.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7972 1.4532 -6.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0820 1.6643 -3.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1105 0.4031 -3.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6178 2.1046 -3.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5870 1.6315 -5.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4688 2.3535 -7.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5093 3.5193 -6.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7080 1.7960 -6.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9770 -1.7059 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6242 -3.9679 0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9556 -5.4186 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6338 -4.4032 2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
19 20 1 0
45 46 1 0
46 47 1 0
47 51 1 0
51 69 1 0
69 71 1 0
71 45 1 0
51 52 1 0
8 9 1 0
9 10 1 0
10 14 1 0
14 32 1 0
32 34 1 0
34 8 1 0
14 15 1 0
65 58 1 0
53 54 1 0
80 81 1 0
74 72 1 0
72 39 1 0
38 81 1 0
54 55 1 0
81 82 2 0
55 56 1 0
72 73 2 0
56 66 1 0
66 68 1 0
74 80 2 0
68 53 1 0
80 78 1 0
78 77 2 0
56 57 1 0
77 76 1 0
21 22 1 0
76 75 2 0
75 74 1 0
22 23 1 0
23 24 1 0
38 39 2 0
24 26 1 0
39 40 1 0
40 42 2 0
26 28 1 0
35 36 2 0
36 38 1 0
35 42 1 0
28 21 1 0
24 25 1 0
61 62 1 0
35 6 1 0
42 43 1 0
43 3 1 0
3 5 1 0
5 6 1 0
36 37 1 0
58 59 1 0
40 41 1 0
59 60 1 0
3 2 1 0
60 61 1 0
2 1 1 0
61 63 1 0
3 4 1 1
6 7 1 0
43 44 1 0
63 65 1 0
11 12 1 0
16 17 1 0
11 13 1 0
17 18 1 0
69 70 1 0
18 19 1 0
66 67 1 0
19 29 1 0
63 64 1 0
29 31 1 0
48 49 1 0
31 16 1 0
48 50 1 0
78 79 1 0
58 57 1 0
53 52 1 0
45 44 1 0
47 48 1 0
26 27 1 0
21 20 1 0
16 15 1 0
29 30 1 0
8 7 1 0
10 11 1 0
32 33 1 0
58148 1 1
61153 1 6
62154 1 0
60151 1 0
60152 1 0
59149 1 0
59150 1 0
63155 1 1
53142 1 6
56147 1 1
55145 1 0
55146 1 0
54143 1 0
54144 1 0
66159 1 6
45131 1 1
51141 1 6
47134 1 6
46132 1 0
46133 1 0
69163 1 1
21109 1 1
24114 1 1
25115 1 0
27117 1 0
27118 1 0
27119 1 0
23112 1 0
23113 1 0
22110 1 0
22111 1 0
26116 1 6
16103 1 1
19108 1 6
30121 1 0
30122 1 0
30123 1 0
18106 1 0
18107 1 0
17104 1 0
17105 1 0
29120 1 1
8 92 1 6
14102 1 1
33125 1 0
33126 1 0
33127 1 0
10 95 1 1
9 93 1 0
9 94 1 0
32124 1 1
77169 1 0
76168 1 0
75167 1 0
43130 1 6
5 89 1 0
5 90 1 0
6 91 1 1
37128 1 0
41129 1 0
2 86 1 0
2 87 1 0
1 83 1 0
1 84 1 0
1 85 1 0
4 88 1 0
12 96 1 0
12 97 1 0
12 98 1 0
13 99 1 0
13100 1 0
13101 1 0
70164 1 0
70165 1 0
70166 1 0
67160 1 0
67161 1 0
67162 1 0
64156 1 0
64157 1 0
64158 1 0
49135 1 0
49136 1 0
49137 1 0
50138 1 0
50139 1 0
50140 1 0
79170 1 0
M END
3D SDF for NP0024699 (A447 C. Cytorhodin A)
Mrv1652306192119003D
170179 0 0 0 0 999 V2000
0.8107 6.4296 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2481 5.3301 0.0830 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2534 3.9565 0.5988 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9025 4.2171 1.8551 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9679 3.0277 0.7857 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5680 1.6855 1.4050 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2664 1.9634 2.7880 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1128 1.2821 3.7156 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5068 1.9237 3.7666 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1822 1.7078 5.1388 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6524 1.9279 5.1684 N 0 0 1 0 0 0 0 0 0 0 0 0
-5.0283 3.2437 4.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4398 0.8801 4.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6872 0.3683 5.7581 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9439 -0.6992 4.8211 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8787 -2.0052 5.3946 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0431 -2.8888 4.4734 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6624 -2.9705 3.0799 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1899 -2.8307 3.1089 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7583 -3.6370 2.0694 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9873 -2.9086 0.8598 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7527 -3.8152 -0.1013 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9296 -5.0439 -0.4876 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4250 -4.7662 -0.4491 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7732 -5.5665 -1.4336 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1510 -3.2708 -0.6795 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6576 -2.9580 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7711 -2.4256 0.2970 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7210 -3.2834 4.4839 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2432 -3.2033 4.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1987 -2.5125 5.5770 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1471 0.4864 5.9648 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8066 1.0223 7.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5214 1.3697 5.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6958 1.0804 0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0305 -0.2540 1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0845 -1.0082 1.7646 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2832 -0.7897 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2114 0.0058 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8651 1.3164 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7437 2.1241 -0.9338 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6092 1.8635 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2336 3.2654 -0.4063 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5272 3.1277 -1.6503 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 3.1808 -2.8463 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8372 4.5934 -3.1079 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8139 4.9837 -4.6054 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6785 6.1634 -4.9224 N 0 0 1 0 0 0 0 0 0 0 0 0
2.4290 6.6694 -6.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4941 7.2686 -3.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1541 3.7202 -5.4420 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4308 3.1993 -5.0316 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4876 3.3672 -5.9746 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3086 2.4740 -7.2067 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2099 1.0001 -6.8122 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8479 0.7297 -5.4455 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2031 -0.6563 -5.3876 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4962 -1.3266 -4.3461 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9092 -2.7934 -4.3293 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1847 -3.5247 -3.2068 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6764 -3.2650 -3.2261 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1408 -3.7042 -1.9778 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3631 -1.7730 -3.4440 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8794 -1.5384 -3.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0854 -1.2562 -4.5618 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0623 1.6577 -5.2591 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7582 1.4330 -3.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7323 3.0564 -5.3344 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1055 2.6153 -5.1498 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0335 2.5694 -6.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4152 2.8223 -3.9112 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5485 -0.5389 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3331 0.1247 -0.8648 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9331 -1.8751 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2420 -2.3343 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6101 -3.6083 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6744 -4.4234 1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3751 -3.9635 1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5205 -4.8246 1.9937 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9973 -2.6837 0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6341 -2.1751 1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7939 -2.8982 1.6983 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4002 7.3412 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1249 6.6758 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6996 6.1482 -0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0596 5.6806 0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6791 5.2347 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7561 3.4479 2.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6972 3.5188 1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4669 2.8549 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4089 0.9885 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1639 0.2270 3.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1075 1.5239 2.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4242 3.0023 3.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7903 2.4921 5.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0859 3.4454 4.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8713 3.3301 3.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4608 4.0368 5.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3496 -0.0629 5.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1648 0.7207 3.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5077 1.1278 4.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2092 0.1568 6.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4079 -1.9774 6.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0200 -2.5063 4.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9842 -3.8991 4.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2539 -2.1685 2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3549 -3.9080 2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4599 -1.7757 2.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6158 -2.0400 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9907 -3.2518 -1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6992 -4.1429 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2437 -5.3962 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1494 -5.8706 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0300 -5.0607 0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9635 -6.4966 -1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5373 -2.9780 -1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4903 -1.8831 -0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2051 -3.2352 0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1316 -3.4893 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4447 -4.3322 4.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5924 -3.5022 5.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5880 -2.1761 4.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7204 -3.8499 3.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6636 -0.4895 5.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2070 0.3736 8.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1999 2.0339 7.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2797 1.0894 7.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4351 -1.9169 1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5841 1.6362 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1277 3.8897 -0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0997 2.4359 -2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8515 4.6581 -2.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2312 5.3202 -2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7782 5.2699 -4.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6767 5.9266 -7.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0700 7.5331 -6.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3860 6.9762 -6.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8385 6.9978 -2.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1003 8.1346 -4.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4476 7.5888 -3.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1556 3.9343 -6.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5473 4.4188 -6.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1791 2.6016 -7.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4260 2.7471 -7.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6725 0.3810 -7.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1593 0.6865 -6.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1170 0.9688 -4.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7571 -0.8514 -3.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9948 -2.8875 -4.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6537 -3.2586 -5.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3785 -4.6024 -3.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5975 -3.2063 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2376 -3.8661 -4.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2103 -3.9513 -2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6307 -1.1984 -2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2677 -1.8656 -2.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6870 -0.4739 -3.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5497 -2.0669 -4.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7972 1.4532 -6.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0820 1.6643 -3.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1105 0.4031 -3.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6178 2.1046 -3.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5870 1.6315 -5.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4688 2.3535 -7.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5093 3.5193 -6.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7080 1.7960 -6.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9770 -1.7059 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6242 -3.9679 0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9556 -5.4186 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6338 -4.4032 2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
19 20 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 51 1 0 0 0 0
51 69 1 0 0 0 0
69 71 1 0 0 0 0
71 45 1 0 0 0 0
51 52 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 14 1 0 0 0 0
14 32 1 0 0 0 0
32 34 1 0 0 0 0
34 8 1 0 0 0 0
14 15 1 0 0 0 0
65 58 1 0 0 0 0
53 54 1 0 0 0 0
80 81 1 0 0 0 0
74 72 1 0 0 0 0
72 39 1 0 0 0 0
38 81 1 0 0 0 0
54 55 1 0 0 0 0
81 82 2 0 0 0 0
55 56 1 0 0 0 0
72 73 2 0 0 0 0
56 66 1 0 0 0 0
66 68 1 0 0 0 0
74 80 2 0 0 0 0
68 53 1 0 0 0 0
80 78 1 0 0 0 0
78 77 2 0 0 0 0
56 57 1 0 0 0 0
77 76 1 0 0 0 0
21 22 1 0 0 0 0
76 75 2 0 0 0 0
75 74 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
38 39 2 0 0 0 0
24 26 1 0 0 0 0
39 40 1 0 0 0 0
40 42 2 0 0 0 0
26 28 1 0 0 0 0
35 36 2 0 0 0 0
36 38 1 0 0 0 0
35 42 1 0 0 0 0
28 21 1 0 0 0 0
24 25 1 0 0 0 0
61 62 1 0 0 0 0
35 6 1 0 0 0 0
42 43 1 0 0 0 0
43 3 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
36 37 1 0 0 0 0
58 59 1 0 0 0 0
40 41 1 0 0 0 0
59 60 1 0 0 0 0
3 2 1 0 0 0 0
60 61 1 0 0 0 0
2 1 1 0 0 0 0
61 63 1 0 0 0 0
3 4 1 1 0 0 0
6 7 1 0 0 0 0
43 44 1 0 0 0 0
63 65 1 0 0 0 0
11 12 1 0 0 0 0
16 17 1 0 0 0 0
11 13 1 0 0 0 0
17 18 1 0 0 0 0
69 70 1 0 0 0 0
18 19 1 0 0 0 0
66 67 1 0 0 0 0
19 29 1 0 0 0 0
63 64 1 0 0 0 0
29 31 1 0 0 0 0
48 49 1 0 0 0 0
31 16 1 0 0 0 0
48 50 1 0 0 0 0
78 79 1 0 0 0 0
58 57 1 0 0 0 0
53 52 1 0 0 0 0
45 44 1 0 0 0 0
47 48 1 0 0 0 0
26 27 1 0 0 0 0
21 20 1 0 0 0 0
16 15 1 0 0 0 0
29 30 1 0 0 0 0
8 7 1 0 0 0 0
10 11 1 0 0 0 0
32 33 1 0 0 0 0
58148 1 1 0 0 0
61153 1 6 0 0 0
62154 1 0 0 0 0
60151 1 0 0 0 0
60152 1 0 0 0 0
59149 1 0 0 0 0
59150 1 0 0 0 0
63155 1 1 0 0 0
53142 1 6 0 0 0
56147 1 1 0 0 0
55145 1 0 0 0 0
55146 1 0 0 0 0
54143 1 0 0 0 0
54144 1 0 0 0 0
66159 1 6 0 0 0
45131 1 1 0 0 0
51141 1 6 0 0 0
47134 1 6 0 0 0
46132 1 0 0 0 0
46133 1 0 0 0 0
69163 1 1 0 0 0
21109 1 1 0 0 0
24114 1 1 0 0 0
25115 1 0 0 0 0
27117 1 0 0 0 0
27118 1 0 0 0 0
27119 1 0 0 0 0
23112 1 0 0 0 0
23113 1 0 0 0 0
22110 1 0 0 0 0
22111 1 0 0 0 0
26116 1 6 0 0 0
16103 1 1 0 0 0
19108 1 6 0 0 0
30121 1 0 0 0 0
30122 1 0 0 0 0
30123 1 0 0 0 0
18106 1 0 0 0 0
18107 1 0 0 0 0
17104 1 0 0 0 0
17105 1 0 0 0 0
29120 1 1 0 0 0
8 92 1 6 0 0 0
14102 1 1 0 0 0
33125 1 0 0 0 0
33126 1 0 0 0 0
33127 1 0 0 0 0
10 95 1 1 0 0 0
9 93 1 0 0 0 0
9 94 1 0 0 0 0
32124 1 1 0 0 0
77169 1 0 0 0 0
76168 1 0 0 0 0
75167 1 0 0 0 0
43130 1 6 0 0 0
5 89 1 0 0 0 0
5 90 1 0 0 0 0
6 91 1 1 0 0 0
37128 1 0 0 0 0
41129 1 0 0 0 0
2 86 1 0 0 0 0
2 87 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
4 88 1 0 0 0 0
12 96 1 0 0 0 0
12 97 1 0 0 0 0
12 98 1 0 0 0 0
13 99 1 0 0 0 0
13100 1 0 0 0 0
13101 1 0 0 0 0
70164 1 0 0 0 0
70165 1 0 0 0 0
70166 1 0 0 0 0
67160 1 0 0 0 0
67161 1 0 0 0 0
67162 1 0 0 0 0
64156 1 0 0 0 0
64157 1 0 0 0 0
64158 1 0 0 0 0
49135 1 0 0 0 0
49136 1 0 0 0 0
49137 1 0 0 0 0
50138 1 0 0 0 0
50139 1 0 0 0 0
50140 1 0 0 0 0
79170 1 0 0 0 0
M END
> <DATABASE_ID>
NP0024699
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C([H])C2=C1C(=O)C1=C(C2=O)C(O[H])=C2C(=C1O[H])[C@@]([H])(O[C@@]1([H])O[C@@]([H])(C([H])([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])([H])C4([H])[H])C([H])([H])C3([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])[C@](O[H])(C([H])([H])C([H])([H])[H])[C@]2([H])O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C3([H])[H])C([H])([H])C2([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H88N2O20/c1-12-60(70)26-41(79-46-24-34(61(8)9)57(31(6)75-46)80-44-22-18-39(29(4)73-44)77-42-20-16-36(63)27(2)71-42)49-52(56(69)50-51(55(49)68)54(67)48-33(53(50)66)14-13-15-38(48)65)59(60)82-47-25-35(62(10)11)58(32(7)76-47)81-45-23-19-40(30(5)74-45)78-43-21-17-37(64)28(3)72-43/h13-15,27-32,34-37,39-47,57-59,63-65,68-70H,12,16-26H2,1-11H3/t27-,28-,29-,30-,31-,32-,34+,35+,36+,37+,39+,40+,41-,42+,43+,44+,45+,46+,47+,57-,58-,59+,60+/m0/s1
> <INCHI_KEY>
JCVKGZNZMVGUIP-ISORYSILSA-N
> <FORMULA>
C60H88N2O20
> <MOLECULAR_WEIGHT>
1157.358
> <EXACT_MASS>
1156.593043242
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
170
> <JCHEM_AVERAGE_POLARIZABILITY>
122.91188178185405
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(7R,8R,10S)-7-{[(2R,4R,5R,6S)-4-(dimethylamino)-5-{[(2R,5R,6S)-5-{[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-10-{[(2S,4R,5R,6S)-4-(dimethylamino)-5-{[(2R,5R,6S)-5-{[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
> <ALOGPS_LOGP>
3.26
> <JCHEM_LOGP>
6.486018955020588
> <ALOGPS_LOGS>
-3.97
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
8.787761695911017
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.992837052170238
> <JCHEM_PKA_STRONGEST_BASIC>
8.366906502385437
> <JCHEM_POLAR_SURFACE_AREA>
272.75999999999993
> <JCHEM_REFRACTIVITY>
294.51840000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.24e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(7R,8R,10S)-7-{[(2R,4R,5R,6S)-4-(dimethylamino)-5-{[(2R,5R,6S)-5-{[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-10-{[(2S,4R,5R,6S)-4-(dimethylamino)-5-{[(2R,5R,6S)-5-{[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,6,8,11-tetrahydroxy-9,10-dihydro-7H-tetracene-5,12-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0024699 (A447 C. Cytorhodin A)
RDKit 3D
170179 0 0 0 0 0 0 0 0999 V2000
0.8107 6.4296 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2481 5.3301 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2534 3.9565 0.5988 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9025 4.2171 1.8551 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9679 3.0277 0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5680 1.6855 1.4050 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2664 1.9634 2.7880 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1128 1.2821 3.7156 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5068 1.9237 3.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1822 1.7078 5.1388 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6524 1.9279 5.1684 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0283 3.2437 4.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4398 0.8801 4.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6872 0.3683 5.7581 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9439 -0.6992 4.8211 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8787 -2.0052 5.3946 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0431 -2.8888 4.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6624 -2.9705 3.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1899 -2.8307 3.1089 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7583 -3.6370 2.0694 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9873 -2.9086 0.8598 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7527 -3.8152 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9296 -5.0439 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4250 -4.7662 -0.4491 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7732 -5.5665 -1.4336 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1510 -3.2708 -0.6795 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6576 -2.9580 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7711 -2.4256 0.2970 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7210 -3.2834 4.4839 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2432 -3.2033 4.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1987 -2.5125 5.5770 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1471 0.4864 5.9648 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8066 1.0223 7.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5214 1.3697 5.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6958 1.0804 0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0305 -0.2540 1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0845 -1.0082 1.7646 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2832 -0.7897 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2114 0.0058 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8651 1.3164 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7437 2.1241 -0.9338 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6092 1.8635 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2336 3.2654 -0.4063 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5272 3.1277 -1.6503 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 3.1808 -2.8463 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8372 4.5934 -3.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8139 4.9837 -4.6054 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6785 6.1634 -4.9224 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4290 6.6694 -6.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4941 7.2686 -3.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1541 3.7202 -5.4420 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4308 3.1993 -5.0316 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4876 3.3672 -5.9746 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3086 2.4740 -7.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2099 1.0001 -6.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8479 0.7297 -5.4455 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2031 -0.6563 -5.3876 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4962 -1.3266 -4.3461 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9092 -2.7934 -4.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1847 -3.5247 -3.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6764 -3.2650 -3.2261 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1408 -3.7042 -1.9778 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3631 -1.7730 -3.4440 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8794 -1.5384 -3.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0854 -1.2562 -4.5618 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0623 1.6577 -5.2591 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7582 1.4330 -3.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7323 3.0564 -5.3344 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1055 2.6153 -5.1498 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0335 2.5694 -6.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4152 2.8223 -3.9112 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5485 -0.5389 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3331 0.1247 -0.8648 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9331 -1.8751 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2420 -2.3343 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6101 -3.6083 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6744 -4.4234 1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3751 -3.9635 1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5205 -4.8246 1.9937 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9973 -2.6837 0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6341 -2.1751 1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7939 -2.8982 1.6983 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4002 7.3412 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1249 6.6758 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6996 6.1482 -0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0596 5.6806 0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6791 5.2347 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7561 3.4479 2.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6972 3.5188 1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4669 2.8549 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4089 0.9885 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1639 0.2270 3.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1075 1.5239 2.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4242 3.0023 3.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7903 2.4921 5.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0859 3.4454 4.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8713 3.3301 3.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4608 4.0368 5.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3496 -0.0629 5.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1648 0.7207 3.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5077 1.1278 4.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2092 0.1568 6.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4079 -1.9774 6.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0200 -2.5063 4.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9842 -3.8991 4.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2539 -2.1685 2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3549 -3.9080 2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4599 -1.7757 2.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6158 -2.0400 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8515 4.6581 -2.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2312 5.3202 -2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7782 5.2699 -4.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6767 5.9266 -7.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0700 7.5331 -6.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3860 6.9762 -6.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1003 8.1346 -4.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4476 7.5888 -3.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1556 3.9343 -6.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5473 4.4188 -6.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1791 2.6016 -7.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4260 2.7471 -7.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6725 0.3810 -7.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1593 0.6865 -6.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1170 0.9688 -4.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7571 -0.8514 -3.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9948 -2.8875 -4.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6537 -3.2586 -5.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3785 -4.6024 -3.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5975 -3.2063 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2376 -3.8661 -4.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2103 -3.9513 -2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6307 -1.1984 -2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2677 -1.8656 -2.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6870 -0.4739 -3.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5497 -2.0669 -4.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7972 1.4532 -6.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0820 1.6643 -3.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1105 0.4031 -3.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6178 2.1046 -3.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5870 1.6315 -5.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4688 2.3535 -7.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5093 3.5193 -6.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7080 1.7960 -6.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9770 -1.7059 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6242 -3.9679 0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9556 -5.4186 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6338 -4.4032 2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
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35 36 2 0
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28 21 1 0
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17 18 1 0
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58148 1 1
61153 1 6
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60151 1 0
60152 1 0
59149 1 0
59150 1 0
63155 1 1
53142 1 6
56147 1 1
55145 1 0
55146 1 0
54143 1 0
54144 1 0
66159 1 6
45131 1 1
51141 1 6
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16103 1 1
19108 1 6
30121 1 0
30122 1 0
30123 1 0
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18107 1 0
17104 1 0
17105 1 0
29120 1 1
8 92 1 6
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76168 1 0
75167 1 0
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49135 1 0
49136 1 0
49137 1 0
50138 1 0
50139 1 0
50140 1 0
79170 1 0
M END
PDB for NP0024699 (A447 C. Cytorhodin A)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 0.811 6.430 0.082 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.248 5.330 0.083 0.00 0.00 C+0 HETATM 3 C UNK 0 0.253 3.957 0.599 0.00 0.00 C+0 HETATM 4 O UNK 0 0.903 4.217 1.855 0.00 0.00 O+0 HETATM 5 C UNK 0 -0.968 3.028 0.786 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.568 1.686 1.405 0.00 0.00 C+0 HETATM 7 O UNK 0 -0.266 1.963 2.788 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.113 1.282 3.716 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.507 1.924 3.767 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.182 1.708 5.139 0.00 0.00 C+0 HETATM 11 N UNK 0 -4.652 1.928 5.168 0.00 0.00 N+0 HETATM 12 C UNK 0 -5.028 3.244 4.651 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.440 0.880 4.527 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.687 0.368 5.758 0.00 0.00 C+0 HETATM 15 O UNK 0 -2.944 -0.699 4.821 0.00 0.00 O+0 HETATM 16 C UNK 0 -2.879 -2.005 5.395 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.043 -2.889 4.473 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.662 -2.970 3.080 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.190 -2.831 3.109 0.00 0.00 C+0 HETATM 20 O UNK 0 -4.758 -3.637 2.069 0.00 0.00 O+0 HETATM 21 C UNK 0 -4.987 -2.909 0.860 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.753 -3.815 -0.101 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.930 -5.044 -0.488 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.425 -4.766 -0.449 0.00 0.00 C+0 HETATM 25 O UNK 0 -2.773 -5.566 -1.434 0.00 0.00 O+0 HETATM 26 C UNK 0 -3.151 -3.271 -0.680 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.658 -2.958 -0.672 0.00 0.00 C+0 HETATM 28 O UNK 0 -3.771 -2.426 0.297 0.00 0.00 O+0 HETATM 29 C UNK 0 -4.721 -3.283 4.484 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.243 -3.203 4.560 0.00 0.00 C+0 HETATM 31 O UNK 0 -4.199 -2.513 5.577 0.00 0.00 O+0 HETATM 32 C UNK 0 -1.147 0.486 5.965 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.807 1.022 7.351 0.00 0.00 C+0 HETATM 34 O UNK 0 -0.521 1.370 5.014 0.00 0.00 O+0 HETATM 35 C UNK 0 0.696 1.080 0.815 0.00 0.00 C+0 HETATM 36 C UNK 0 1.030 -0.254 1.117 0.00 0.00 C+0 HETATM 37 O UNK 0 0.085 -1.008 1.765 0.00 0.00 O+0 HETATM 38 C UNK 0 2.283 -0.790 0.782 0.00 0.00 C+0 HETATM 39 C UNK 0 3.211 0.006 0.118 0.00 0.00 C+0 HETATM 40 C UNK 0 2.865 1.316 -0.255 0.00 0.00 C+0 HETATM 41 O UNK 0 3.744 2.124 -0.934 0.00 0.00 O+0 HETATM 42 C UNK 0 1.609 1.863 0.070 0.00 0.00 C+0 HETATM 43 C UNK 0 1.234 3.265 -0.406 0.00 0.00 C+0 HETATM 44 O UNK 0 0.527 3.128 -1.650 0.00 0.00 O+0 HETATM 45 C UNK 0 1.300 3.181 -2.846 0.00 0.00 C+0 HETATM 46 C UNK 0 1.837 4.593 -3.108 0.00 0.00 C+0 HETATM 47 C UNK 0 1.814 4.984 -4.605 0.00 0.00 C+0 HETATM 48 N UNK 0 2.679 6.163 -4.922 0.00 0.00 N+0 HETATM 49 C UNK 0 2.429 6.669 -6.278 0.00 0.00 C+0 HETATM 50 C UNK 0 2.494 7.269 -3.974 0.00 0.00 C+0 HETATM 51 C UNK 0 2.154 3.720 -5.442 0.00 0.00 C+0 HETATM 52 O UNK 0 3.431 3.199 -5.032 0.00 0.00 O+0 HETATM 53 C UNK 0 4.488 3.367 -5.975 0.00 0.00 C+0 HETATM 54 C UNK 0 4.309 2.474 -7.207 0.00 0.00 C+0 HETATM 55 C UNK 0 4.210 1.000 -6.812 0.00 0.00 C+0 HETATM 56 C UNK 0 4.848 0.730 -5.446 0.00 0.00 C+0 HETATM 57 O UNK 0 5.203 -0.656 -5.388 0.00 0.00 O+0 HETATM 58 C UNK 0 4.496 -1.327 -4.346 0.00 0.00 C+0 HETATM 59 C UNK 0 4.909 -2.793 -4.329 0.00 0.00 C+0 HETATM 60 C UNK 0 4.185 -3.525 -3.207 0.00 0.00 C+0 HETATM 61 C UNK 0 2.676 -3.265 -3.226 0.00 0.00 C+0 HETATM 62 O UNK 0 2.141 -3.704 -1.978 0.00 0.00 O+0 HETATM 63 C UNK 0 2.363 -1.773 -3.444 0.00 0.00 C+0 HETATM 64 C UNK 0 0.879 -1.538 -3.702 0.00 0.00 C+0 HETATM 65 O UNK 0 3.085 -1.256 -4.562 0.00 0.00 O+0 HETATM 66 C UNK 0 6.062 1.658 -5.259 0.00 0.00 C+0 HETATM 67 C UNK 0 6.758 1.433 -3.922 0.00 0.00 C+0 HETATM 68 O UNK 0 5.732 3.056 -5.334 0.00 0.00 O+0 HETATM 69 C UNK 0 1.105 2.615 -5.150 0.00 0.00 C+0 HETATM 70 C UNK 0 0.034 2.569 -6.234 0.00 0.00 C+0 HETATM 71 O UNK 0 0.415 2.822 -3.911 0.00 0.00 O+0 HETATM 72 C UNK 0 4.548 -0.539 -0.194 0.00 0.00 C+0 HETATM 73 O UNK 0 5.333 0.125 -0.865 0.00 0.00 O+0 HETATM 74 C UNK 0 4.933 -1.875 0.293 0.00 0.00 C+0 HETATM 75 C UNK 0 6.242 -2.334 0.087 0.00 0.00 C+0 HETATM 76 C UNK 0 6.610 -3.608 0.520 0.00 0.00 C+0 HETATM 77 C UNK 0 5.674 -4.423 1.155 0.00 0.00 C+0 HETATM 78 C UNK 0 4.375 -3.963 1.360 0.00 0.00 C+0 HETATM 79 O UNK 0 3.521 -4.825 1.994 0.00 0.00 O+0 HETATM 80 C UNK 0 3.997 -2.684 0.934 0.00 0.00 C+0 HETATM 81 C UNK 0 2.634 -2.175 1.163 0.00 0.00 C+0 HETATM 82 O UNK 0 1.794 -2.898 1.698 0.00 0.00 O+0 HETATM 83 H UNK 0 0.400 7.341 -0.364 0.00 0.00 H+0 HETATM 84 H UNK 0 1.125 6.676 1.102 0.00 0.00 H+0 HETATM 85 H UNK 0 1.700 6.148 -0.486 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.060 5.681 0.735 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.679 5.235 -0.920 0.00 0.00 H+0 HETATM 88 H UNK 0 0.756 3.448 2.446 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.697 3.519 1.441 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.467 2.855 -0.176 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.409 0.989 1.300 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.164 0.227 3.435 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.107 1.524 2.942 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.424 3.002 3.584 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.790 2.492 5.803 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.086 3.445 4.855 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.871 3.330 3.570 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.461 4.037 5.150 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.350 -0.063 5.071 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.165 0.721 3.480 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.508 1.128 4.557 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.209 0.157 6.700 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.408 -1.977 6.384 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.020 -2.506 4.386 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.984 -3.899 4.896 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.254 -2.168 2.455 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.355 -3.908 2.602 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.460 -1.776 2.968 0.00 0.00 H+0 HETATM 109 H UNK 0 -5.616 -2.040 1.090 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.991 -3.252 -1.012 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.699 -4.143 0.343 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.244 -5.396 -1.478 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.149 -5.871 0.200 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.030 -5.061 0.531 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.963 -6.497 -1.218 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.537 -2.978 -1.665 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.490 -1.883 -0.801 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.205 -3.235 0.286 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.132 -3.489 -1.470 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.445 -4.332 4.655 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.592 -3.502 5.554 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.588 -2.176 4.401 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.720 -3.850 3.818 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.664 -0.490 5.848 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.207 0.374 8.136 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.200 2.034 7.496 0.00 0.00 H+0 HETATM 127 H UNK 0 0.280 1.089 7.477 0.00 0.00 H+0 HETATM 128 H UNK 0 0.435 -1.917 1.896 0.00 0.00 H+0 HETATM 129 H UNK 0 4.584 1.636 -1.089 0.00 0.00 H+0 HETATM 130 H UNK 0 2.128 3.890 -0.506 0.00 0.00 H+0 HETATM 131 H UNK 0 2.100 2.436 -2.804 0.00 0.00 H+0 HETATM 132 H UNK 0 2.852 4.658 -2.694 0.00 0.00 H+0 HETATM 133 H UNK 0 1.231 5.320 -2.558 0.00 0.00 H+0 HETATM 134 H UNK 0 0.778 5.270 -4.843 0.00 0.00 H+0 HETATM 135 H UNK 0 2.677 5.927 -7.041 0.00 0.00 H+0 HETATM 136 H UNK 0 3.070 7.533 -6.491 0.00 0.00 H+0 HETATM 137 H UNK 0 1.386 6.976 -6.417 0.00 0.00 H+0 HETATM 138 H UNK 0 2.838 6.998 -2.971 0.00 0.00 H+0 HETATM 139 H UNK 0 3.100 8.135 -4.265 0.00 0.00 H+0 HETATM 140 H UNK 0 1.448 7.589 -3.915 0.00 0.00 H+0 HETATM 141 H UNK 0 2.156 3.934 -6.514 0.00 0.00 H+0 HETATM 142 H UNK 0 4.547 4.419 -6.271 0.00 0.00 H+0 HETATM 143 H UNK 0 5.179 2.602 -7.863 0.00 0.00 H+0 HETATM 144 H UNK 0 3.426 2.747 -7.793 0.00 0.00 H+0 HETATM 145 H UNK 0 4.673 0.381 -7.591 0.00 0.00 H+0 HETATM 146 H UNK 0 3.159 0.687 -6.781 0.00 0.00 H+0 HETATM 147 H UNK 0 4.117 0.969 -4.663 0.00 0.00 H+0 HETATM 148 H UNK 0 4.757 -0.851 -3.392 0.00 0.00 H+0 HETATM 149 H UNK 0 5.995 -2.888 -4.214 0.00 0.00 H+0 HETATM 150 H UNK 0 4.654 -3.259 -5.290 0.00 0.00 H+0 HETATM 151 H UNK 0 4.378 -4.602 -3.265 0.00 0.00 H+0 HETATM 152 H UNK 0 4.598 -3.206 -2.245 0.00 0.00 H+0 HETATM 153 H UNK 0 2.238 -3.866 -4.032 0.00 0.00 H+0 HETATM 154 H UNK 0 1.210 -3.951 -2.132 0.00 0.00 H+0 HETATM 155 H UNK 0 2.631 -1.198 -2.550 0.00 0.00 H+0 HETATM 156 H UNK 0 0.268 -1.866 -2.857 0.00 0.00 H+0 HETATM 157 H UNK 0 0.687 -0.474 -3.874 0.00 0.00 H+0 HETATM 158 H UNK 0 0.550 -2.067 -4.603 0.00 0.00 H+0 HETATM 159 H UNK 0 6.797 1.453 -6.048 0.00 0.00 H+0 HETATM 160 H UNK 0 6.082 1.664 -3.092 0.00 0.00 H+0 HETATM 161 H UNK 0 7.111 0.403 -3.814 0.00 0.00 H+0 HETATM 162 H UNK 0 7.618 2.105 -3.821 0.00 0.00 H+0 HETATM 163 H UNK 0 1.587 1.632 -5.100 0.00 0.00 H+0 HETATM 164 H UNK 0 0.469 2.353 -7.214 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.509 3.519 -6.290 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.708 1.796 -6.005 0.00 0.00 H+0 HETATM 167 H UNK 0 6.977 -1.706 -0.414 0.00 0.00 H+0 HETATM 168 H UNK 0 7.624 -3.968 0.360 0.00 0.00 H+0 HETATM 169 H UNK 0 5.956 -5.419 1.492 0.00 0.00 H+0 HETATM 170 H UNK 0 2.634 -4.403 2.029 0.00 0.00 H+0 CONECT 1 2 83 84 85 CONECT 2 3 1 86 87 CONECT 3 43 5 2 4 CONECT 4 3 88 CONECT 5 3 6 89 90 CONECT 6 35 5 7 91 CONECT 7 6 8 CONECT 8 9 34 7 92 CONECT 9 8 10 93 94 CONECT 10 9 14 11 95 CONECT 11 12 13 10 CONECT 12 11 96 97 98 CONECT 13 11 99 100 101 CONECT 14 10 32 15 102 CONECT 15 14 16 CONECT 16 17 31 15 103 CONECT 17 16 18 104 105 CONECT 18 17 19 106 107 CONECT 19 20 18 29 108 CONECT 20 19 21 CONECT 21 22 28 20 109 CONECT 22 21 23 110 111 CONECT 23 22 24 112 113 CONECT 24 23 26 25 114 CONECT 25 24 115 CONECT 26 24 28 27 116 CONECT 27 26 117 118 119 CONECT 28 26 21 CONECT 29 19 31 30 120 CONECT 30 29 121 122 123 CONECT 31 29 16 CONECT 32 14 34 33 124 CONECT 33 32 125 126 127 CONECT 34 32 8 CONECT 35 36 42 6 CONECT 36 35 38 37 CONECT 37 36 128 CONECT 38 81 39 36 CONECT 39 72 38 40 CONECT 40 39 42 41 CONECT 41 40 129 CONECT 42 40 35 43 CONECT 43 42 3 44 130 CONECT 44 43 45 CONECT 45 46 71 44 131 CONECT 46 45 47 132 133 CONECT 47 46 51 48 134 CONECT 48 49 50 47 CONECT 49 48 135 136 137 CONECT 50 48 138 139 140 CONECT 51 47 69 52 141 CONECT 52 51 53 CONECT 53 54 68 52 142 CONECT 54 53 55 143 144 CONECT 55 54 56 145 146 CONECT 56 55 66 57 147 CONECT 57 56 58 CONECT 58 65 59 57 148 CONECT 59 58 60 149 150 CONECT 60 59 61 151 152 CONECT 61 62 60 63 153 CONECT 62 61 154 CONECT 63 61 65 64 155 CONECT 64 63 156 157 158 CONECT 65 58 63 CONECT 66 56 68 67 159 CONECT 67 66 160 161 162 CONECT 68 66 53 CONECT 69 51 71 70 163 CONECT 70 69 164 165 166 CONECT 71 69 45 CONECT 72 74 39 73 CONECT 73 72 CONECT 74 72 80 75 CONECT 75 76 74 167 CONECT 76 77 75 168 CONECT 77 78 76 169 CONECT 78 80 77 79 CONECT 79 78 170 CONECT 80 81 74 78 CONECT 81 80 38 82 CONECT 82 81 CONECT 83 1 CONECT 84 1 CONECT 85 1 CONECT 86 2 CONECT 87 2 CONECT 88 4 CONECT 89 5 CONECT 90 5 CONECT 91 6 CONECT 92 8 CONECT 93 9 CONECT 94 9 CONECT 95 10 CONECT 96 12 CONECT 97 12 CONECT 98 12 CONECT 99 13 CONECT 100 13 CONECT 101 13 CONECT 102 14 CONECT 103 16 CONECT 104 17 CONECT 105 17 CONECT 106 18 CONECT 107 18 CONECT 108 19 CONECT 109 21 CONECT 110 22 CONECT 111 22 CONECT 112 23 CONECT 113 23 CONECT 114 24 CONECT 115 25 CONECT 116 26 CONECT 117 27 CONECT 118 27 CONECT 119 27 CONECT 120 29 CONECT 121 30 CONECT 122 30 CONECT 123 30 CONECT 124 32 CONECT 125 33 CONECT 126 33 CONECT 127 33 CONECT 128 37 CONECT 129 41 CONECT 130 43 CONECT 131 45 CONECT 132 46 CONECT 133 46 CONECT 134 47 CONECT 135 49 CONECT 136 49 CONECT 137 49 CONECT 138 50 CONECT 139 50 CONECT 140 50 CONECT 141 51 CONECT 142 53 CONECT 143 54 CONECT 144 54 CONECT 145 55 CONECT 146 55 CONECT 147 56 CONECT 148 58 CONECT 149 59 CONECT 150 59 CONECT 151 60 CONECT 152 60 CONECT 153 61 CONECT 154 62 CONECT 155 63 CONECT 156 64 CONECT 157 64 CONECT 158 64 CONECT 159 66 CONECT 160 67 CONECT 161 67 CONECT 162 67 CONECT 163 69 CONECT 164 70 CONECT 165 70 CONECT 166 70 CONECT 167 75 CONECT 168 76 CONECT 169 77 CONECT 170 79 MASTER 0 0 0 0 0 0 0 0 170 0 358 0 END SMILES for NP0024699 (A447 C. Cytorhodin A)[H]OC1=C([H])C([H])=C([H])C2=C1C(=O)C1=C(C2=O)C(O[H])=C2C(=C1O[H])[C@@]([H])(O[C@@]1([H])O[C@@]([H])(C([H])([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])([H])C4([H])[H])C([H])([H])C3([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])[C@](O[H])(C([H])([H])C([H])([H])[H])[C@]2([H])O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C3([H])[H])C([H])([H])C2([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H] INCHI for NP0024699 (A447 C. Cytorhodin A)InChI=1S/C60H88N2O20/c1-12-60(70)26-41(79-46-24-34(61(8)9)57(31(6)75-46)80-44-22-18-39(29(4)73-44)77-42-20-16-36(63)27(2)71-42)49-52(56(69)50-51(55(49)68)54(67)48-33(53(50)66)14-13-15-38(48)65)59(60)82-47-25-35(62(10)11)58(32(7)76-47)81-45-23-19-40(30(5)74-45)78-43-21-17-37(64)28(3)72-43/h13-15,27-32,34-37,39-47,57-59,63-65,68-70H,12,16-26H2,1-11H3/t27-,28-,29-,30-,31-,32-,34+,35+,36+,37+,39+,40+,41-,42+,43+,44+,45+,46+,47+,57-,58-,59+,60+/m0/s1 3D Structure for NP0024699 (A447 C. Cytorhodin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H88N2O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1157.3580 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1156.59304 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (7R,8R,10S)-7-{[(2R,4R,5R,6S)-4-(dimethylamino)-5-{[(2R,5R,6S)-5-{[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-10-{[(2S,4R,5R,6S)-4-(dimethylamino)-5-{[(2R,5R,6S)-5-{[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (7R,8R,10S)-7-{[(2R,4R,5R,6S)-4-(dimethylamino)-5-{[(2R,5R,6S)-5-{[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-10-{[(2S,4R,5R,6S)-4-(dimethylamino)-5-{[(2R,5R,6S)-5-{[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,6,8,11-tetrahydroxy-9,10-dihydro-7H-tetracene-5,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C([H])C([H])=C([H])C2=C1C(=O)C1=C(C2=O)C(O[H])=C2C(=C1O[H])[C@@]([H])(O[C@@]1([H])O[C@@]([H])(C([H])([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])([H])C4([H])[H])C([H])([H])C3([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])[C@](O[H])(C([H])([H])C([H])([H])[H])[C@]2([H])O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C3([H])[H])C([H])([H])C2([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H88N2O20/c1-12-60(70)26-41(79-46-24-34(61(8)9)57(31(6)75-46)80-44-22-18-39(29(4)73-44)77-42-20-16-36(63)27(2)71-42)49-52(56(69)50-51(55(49)68)54(67)48-33(53(50)66)14-13-15-38(48)65)59(60)82-47-25-35(62(10)11)58(32(7)76-47)81-45-23-19-40(30(5)74-45)78-43-21-17-37(64)28(3)72-43/h13-15,27-32,34-37,39-47,57-59,63-65,68-70H,12,16-26H2,1-11H3/t27-,28-,29-,30-,31-,32-,34+,35+,36+,37+,39+,40+,41-,42+,43+,44+,45+,46+,47+,57-,58-,59+,60+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JCVKGZNZMVGUIP-ISORYSILSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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