Showing NP-Card for ritterazine Y (NP0039218)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 21:42:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:12:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0039218 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | ritterazine Y | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2R,5S,5'S,6'S,8'R,9'R,10'R,11'S,14'S,17'R,20'S,26'S,27'S,29'R,30'S,31'R,32'S,33'R,35'S,37'R,38'R,41'S)-5,5',5'',5'',9',11',26',30',32'-nonamethyldispiro[oxane-2,12'-[13,34]dioxa-[2,23]diazundecacyclo[22.18.0.0³,²².0⁵,²⁰.0⁶,¹⁷.0⁹,¹⁶.0¹⁰,¹⁴.0²⁶,⁴¹.0²⁷,³⁸.0³⁰,³⁷.0³¹,³⁵]Dotetracontane-33',2''-oxolane]-1',3'(22'),15',23'-tetraene-5,8',29'-triol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. ritterazine Y is found in Ritterella tokioka. ritterazine Y was first documented in 1997 (Fukuzawa, S., et al.). Based on a literature review very few articles have been published on (2R,5S,5'S,6'S,8'R,9'R,10'R,11'S,14'S,17'R,20'S,26'S,27'S,29'R,30'S,31'R,32'S,33'R,35'S,37'R,38'R,41'S)-5,5',5'',5'',9',11',26',30',32'-nonamethyldispiro[oxane-2,12'-[13,34]dioxa-[2,23]diazundecacyclo[22.18.0.0³,²².0⁵,²⁰.0⁶,¹⁷.0⁹,¹⁶.0¹⁰,¹⁴.0²⁶,⁴¹.0²⁷,³⁸.0³⁰,³⁷.0³¹,³⁵]Dotetracontane-33',2''-oxolane]-1',3'(22'),15',23'-tetraene-5,8',29'-triol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0039218 (ritterazine Y)
Mrv1652306202123423D
141153 0 0 0 0 999 V2000
-0.4688 -10.4211 5.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3788 -9.1396 5.9599 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2375 -8.1420 4.9686 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1456 -7.2860 5.8617 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8861 -5.8226 5.5167 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5571 -5.8041 5.0001 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9922 -4.5292 4.2391 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7501 -3.2714 5.0885 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2020 -1.9986 4.3826 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5336 -1.8634 3.0099 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9159 -0.5282 2.3537 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4177 -0.3998 0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4294 0.8471 0.4080 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0237 0.9633 -0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3982 -0.1428 -1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4011 -1.3909 -1.0848 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0179 -1.5091 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0323 -2.8923 0.7938 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8158 -3.0871 2.0839 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3106 -3.1740 1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3508 -4.3938 2.8365 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5701 -5.6855 2.0314 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0349 -6.9130 2.7706 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2588 -8.0744 1.9705 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6631 -7.1186 4.1862 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1279 -7.5726 4.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8143 -0.0270 -3.0548 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1422 1.4139 -3.4748 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4085 1.4881 -4.9837 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8246 2.8949 -5.4020 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7857 3.9482 -4.9873 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1776 5.3647 -5.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3724 5.8505 -5.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4223 7.3351 -5.5784 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9762 7.8831 -6.7691 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0708 8.8883 -7.2340 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2274 9.0628 -8.7481 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5877 9.6675 -9.1010 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8679 10.9232 -8.2687 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2805 11.4421 -8.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9549 11.9501 -8.6849 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6394 10.6333 -6.7778 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3149 10.1282 -6.5588 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6840 8.3488 -6.8454 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4166 9.4060 -6.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9516 7.7601 -5.4500 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1897 6.4711 -4.9958 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1615 6.2916 -5.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0114 6.4147 -3.4537 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9554 7.3778 -3.0371 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4254 5.0149 -2.9681 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5117 3.8749 -3.4524 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0590 2.4342 -3.0015 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3446 2.0893 -3.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0017 2.3578 -1.4493 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8119 -7.5391 7.2314 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3382 -8.3916 7.2904 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2843 -9.2218 8.5623 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7381 -8.2186 9.6010 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7861 -7.4047 8.8415 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2023 -7.9183 9.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6950 -5.9143 9.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5188 -7.5919 7.4387 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5011 -10.2232 6.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4951 -10.8789 4.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0449 -11.1633 6.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3977 -9.4295 5.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8503 -8.6864 4.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2046 -7.5334 5.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5866 -5.4937 4.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2153 -5.8661 5.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0781 -4.6176 4.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3163 -3.1734 5.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2799 -3.3596 6.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2939 -1.9937 4.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0048 -0.3976 2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5031 0.2957 2.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0880 -3.0997 1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2781 -3.6094 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6598 -2.2645 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4859 -3.9899 0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9663 -3.3388 2.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7345 -4.2956 2.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0636 -5.6212 1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6285 -5.8362 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0537 -6.8061 2.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1401 -7.9171 1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7189 -6.8805 3.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6229 -7.6237 5.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2016 -8.5624 3.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6968 -0.6583 -3.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0121 -0.4385 -3.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0846 1.6832 -2.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 1.1785 -5.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2093 0.7883 -5.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7984 3.1178 -4.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9695 2.9179 -6.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1342 3.7243 -5.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2580 5.2665 -5.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0236 7.6456 -4.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1287 8.0980 -9.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4446 9.7250 -9.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3704 8.9186 -8.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5972 9.9062 -10.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4253 11.6846 -9.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0384 10.7092 -8.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4587 12.3686 -7.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1268 11.8105 -8.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7127 11.5605 -6.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3781 9.9308 -6.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4255 7.5453 -7.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4982 9.8727 -7.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3914 8.9715 -6.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2295 10.1987 -6.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8602 8.5520 -4.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0453 6.1902 -6.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8305 7.1336 -5.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6925 5.3915 -5.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9559 6.6766 -2.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0265 7.3246 -2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4600 4.8350 -3.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 5.0333 -1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4780 4.0658 -2.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3807 2.1374 -4.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6704 1.0843 -3.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1090 2.7721 -3.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8759 2.8998 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8854 2.8523 -1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7112 -9.6147 8.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0011 -10.0502 8.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1233 -8.6924 10.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1118 -7.5909 9.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2964 -8.9746 8.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4806 -7.8091 10.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9326 -7.3752 8.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8805 -5.7164 10.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4189 -5.3448 8.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7071 -5.5182 8.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
53 54 1 6 0 0 0
60 63 1 0 0 0 0
28 96 1 1 0 0 0
17 18 1 0 0 0 0
52126 1 1 0 0 0
12 11 1 0 0 0 0
7 73 1 6 0 0 0
11 10 1 0 0 0 0
31101 1 6 0 0 0
52 31 1 0 0 0 0
19 18 1 0 0 0 0
19 10 1 0 0 0 0
36 37 1 0 0 0 0
52 51 1 0 0 0 0
31 32 1 0 0 0 0
47 49 1 0 0 0 0
49 51 1 0 0 0 0
47 32 1 0 0 0 0
43 42 1 0 0 0 0
42 39 1 0 0 0 0
19 21 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
46 47 1 0 0 0 0
46 34 1 0 0 0 0
10 9 1 0 0 0 0
9 8 1 0 0 0 0
8 7 1 0 0 0 0
39 38 1 0 0 0 0
34 35 1 0 0 0 0
36 35 1 1 0 0 0
36 44 1 0 0 0 0
44 46 1 0 0 0 0
19 20 1 6 0 0 0
44 45 1 0 0 0 0
38 37 1 0 0 0 0
46118 1 1 0 0 0
10 78 1 1 0 0 0
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36 43 1 0 0 0 0
49 50 1 0 0 0 0
21 86 1 1 0 0 0
39 41 1 6 0 0 0
14 15 2 0 0 0 0
39 40 1 0 0 0 0
21 7 1 0 0 0 0
14 13 1 0 0 0 0
13 12 2 0 0 0 0
57 58 1 0 0 0 0
17 16 2 0 0 0 0
21 22 1 0 0 0 0
7 6 1 0 0 0 0
25 23 1 0 0 0 0
23 22 1 0 0 0 0
25 6 1 0 0 0 0
14 55 1 0 0 0 0
15 27 1 0 0 0 0
27 28 1 0 0 0 0
6 5 1 0 0 0 0
5 4 1 0 0 0 0
3 25 1 0 0 0 0
3 4 1 0 0 0 0
53 55 1 0 0 0 0
53 28 1 0 0 0 0
16 15 1 0 0 0 0
17 12 1 0 0 0 0
4 56 1 0 0 0 0
57 56 1 6 0 0 0
57 2 1 0 0 0 0
2 3 1 0 0 0 0
60 61 1 6 0 0 0
58 59 1 0 0 0 0
23 24 1 0 0 0 0
53 52 1 0 0 0 0
25 26 1 6 0 0 0
28 29 1 0 0 0 0
60 62 1 0 0 0 0
29 30 1 0 0 0 0
2 1 1 0 0 0 0
30 31 1 0 0 0 0
3 68 1 6 0 0 0
59 60 1 0 0 0 0
6 72 1 1 0 0 0
57 63 1 0 0 0 0
58132 1 0 0 0 0
58133 1 0 0 0 0
59134 1 0 0 0 0
59135 1 0 0 0 0
42112 1 0 0 0 0
42113 1 0 0 0 0
38106 1 0 0 0 0
38107 1 0 0 0 0
37104 1 0 0 0 0
37105 1 0 0 0 0
11 79 1 0 0 0 0
11 80 1 0 0 0 0
18 81 1 0 0 0 0
18 82 1 0 0 0 0
9 76 1 0 0 0 0
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8 74 1 0 0 0 0
8 75 1 0 0 0 0
20 83 1 0 0 0 0
20 84 1 0 0 0 0
20 85 1 0 0 0 0
27 94 1 0 0 0 0
27 95 1 0 0 0 0
55130 1 0 0 0 0
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30100 1 0 0 0 0
54127 1 0 0 0 0
54128 1 0 0 0 0
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49122 1 1 0 0 0
51124 1 0 0 0 0
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33102 1 0 0 0 0
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48119 1 0 0 0 0
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48121 1 0 0 0 0
50123 1 0 0 0 0
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22 87 1 0 0 0 0
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5 70 1 0 0 0 0
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61138 1 0 0 0 0
24 90 1 0 0 0 0
26 91 1 0 0 0 0
26 92 1 0 0 0 0
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1 64 1 0 0 0 0
1 65 1 0 0 0 0
1 66 1 0 0 0 0
M END
3D MOL for NP0039218 (ritterazine Y)
RDKit 3D
141153 0 0 0 0 0 0 0 0999 V2000
-0.4688 -10.4211 5.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3788 -9.1396 5.9599 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2375 -8.1420 4.9686 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1456 -7.2860 5.8617 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8861 -5.8226 5.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5571 -5.8041 5.0001 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9922 -4.5292 4.2391 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7501 -3.2714 5.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2020 -1.9986 4.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5336 -1.8634 3.0099 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9159 -0.5282 2.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4177 -0.3998 0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4294 0.8471 0.4080 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0237 0.9633 -0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3982 -0.1428 -1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4011 -1.3909 -1.0848 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0179 -1.5091 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0323 -2.8923 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8158 -3.0871 2.0839 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3106 -3.1740 1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3508 -4.3938 2.8365 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5701 -5.6855 2.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0349 -6.9130 2.7706 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2588 -8.0744 1.9705 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6631 -7.1186 4.1862 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1279 -7.5726 4.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8143 -0.0270 -3.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1422 1.4139 -3.4748 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4085 1.4881 -4.9837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8246 2.8949 -5.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7857 3.9482 -4.9873 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1776 5.3647 -5.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3724 5.8505 -5.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4223 7.3351 -5.5784 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9762 7.8831 -6.7691 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0708 8.8883 -7.2340 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2274 9.0628 -8.7481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5877 9.6675 -9.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8679 10.9232 -8.2687 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2805 11.4421 -8.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9549 11.9501 -8.6849 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6394 10.6333 -6.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3149 10.1282 -6.5588 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6840 8.3488 -6.8454 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4166 9.4060 -6.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9516 7.7601 -5.4500 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1897 6.4711 -4.9958 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1615 6.2916 -5.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0114 6.4147 -3.4537 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9554 7.3778 -3.0371 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4254 5.0149 -2.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5117 3.8749 -3.4524 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0590 2.4342 -3.0015 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3446 2.0893 -3.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0017 2.3578 -1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8119 -7.5391 7.2314 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3382 -8.3916 7.2904 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2843 -9.2218 8.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7381 -8.2186 9.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7861 -7.4047 8.8415 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2023 -7.9183 9.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6950 -5.9143 9.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5188 -7.5919 7.4387 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.6598 -2.2645 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9663 -3.3388 2.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7345 -4.2956 2.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6285 -5.8362 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0846 1.6832 -2.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 1.1785 -5.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9695 2.9179 -6.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1342 3.7243 -5.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2580 5.2665 -5.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0236 7.6456 -4.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1287 8.0980 -9.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4446 9.7250 -9.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3704 8.9186 -8.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5972 9.9062 -10.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4253 11.6846 -9.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0384 10.7092 -8.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4587 12.3686 -7.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4255 7.5453 -7.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4982 9.8727 -7.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3914 8.9715 -6.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2295 10.1987 -6.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0453 6.1902 -6.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8305 7.1336 -5.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6925 5.3915 -5.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9559 6.6766 -2.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0265 7.3246 -2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4600 4.8350 -3.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 5.0333 -1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4780 4.0658 -2.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3807 2.1374 -4.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6704 1.0843 -3.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1090 2.7721 -3.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8759 2.8998 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8854 2.8523 -1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7112 -9.6147 8.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0011 -10.0502 8.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1233 -8.6924 10.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1118 -7.5909 9.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2964 -8.9746 8.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4806 -7.8091 10.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9326 -7.3752 8.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8805 -5.7164 10.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4189 -5.3448 8.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7071 -5.5182 8.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
53 54 1 6
60 63 1 0
28 96 1 1
17 18 1 0
52126 1 1
12 11 1 0
7 73 1 6
11 10 1 0
31101 1 6
52 31 1 0
19 18 1 0
19 10 1 0
36 37 1 0
52 51 1 0
31 32 1 0
47 49 1 0
49 51 1 0
47 32 1 0
43 42 1 0
42 39 1 0
19 21 1 0
32 33 2 0
33 34 1 0
46 47 1 0
46 34 1 0
10 9 1 0
9 8 1 0
8 7 1 0
39 38 1 0
34 35 1 0
36 35 1 1
36 44 1 0
44 46 1 0
19 20 1 6
44 45 1 0
38 37 1 0
46118 1 1
10 78 1 1
47 48 1 6
36 43 1 0
49 50 1 0
21 86 1 1
39 41 1 6
14 15 2 0
39 40 1 0
21 7 1 0
14 13 1 0
13 12 2 0
57 58 1 0
17 16 2 0
21 22 1 0
7 6 1 0
25 23 1 0
23 22 1 0
25 6 1 0
14 55 1 0
15 27 1 0
27 28 1 0
6 5 1 0
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3 25 1 0
3 4 1 0
53 55 1 0
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57 2 1 0
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28 29 1 0
60 62 1 0
29 30 1 0
2 1 1 0
30 31 1 0
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59 60 1 0
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42112 1 0
42113 1 0
38106 1 0
38107 1 0
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11 79 1 0
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18 81 1 0
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9 76 1 0
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20 83 1 0
20 84 1 0
20 85 1 0
27 94 1 0
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55130 1 0
55131 1 0
29 97 1 0
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30 99 1 0
30100 1 0
54127 1 0
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49122 1 1
51124 1 0
51125 1 0
33102 1 0
34103 1 1
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45115 1 0
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50123 1 0
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5 70 1 0
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26 91 1 0
26 92 1 0
26 93 1 0
62139 1 0
62140 1 0
62141 1 0
1 64 1 0
1 65 1 0
1 66 1 0
M END
3D SDF for NP0039218 (ritterazine Y)
Mrv1652306202123423D
141153 0 0 0 0 999 V2000
-0.4688 -10.4211 5.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3788 -9.1396 5.9599 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2375 -8.1420 4.9686 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1456 -7.2860 5.8617 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8861 -5.8226 5.5167 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5571 -5.8041 5.0001 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9922 -4.5292 4.2391 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7501 -3.2714 5.0885 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2020 -1.9986 4.3826 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5336 -1.8634 3.0099 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9159 -0.5282 2.3537 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4177 -0.3998 0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4294 0.8471 0.4080 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0237 0.9633 -0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3982 -0.1428 -1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4011 -1.3909 -1.0848 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0179 -1.5091 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0323 -2.8923 0.7938 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8158 -3.0871 2.0839 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3106 -3.1740 1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3508 -4.3938 2.8365 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5701 -5.6855 2.0314 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0349 -6.9130 2.7706 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2588 -8.0744 1.9705 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6631 -7.1186 4.1862 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1279 -7.5726 4.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8143 -0.0270 -3.0548 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1422 1.4139 -3.4748 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4085 1.4881 -4.9837 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8246 2.8949 -5.4020 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7857 3.9482 -4.9873 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1776 5.3647 -5.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3724 5.8505 -5.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4223 7.3351 -5.5784 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9762 7.8831 -6.7691 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0708 8.8883 -7.2340 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2274 9.0628 -8.7481 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5877 9.6675 -9.1010 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8679 10.9232 -8.2687 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2805 11.4421 -8.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9549 11.9501 -8.6849 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6394 10.6333 -6.7778 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3149 10.1282 -6.5588 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6840 8.3488 -6.8454 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4166 9.4060 -6.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9516 7.7601 -5.4500 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1897 6.4711 -4.9958 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1615 6.2916 -5.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0114 6.4147 -3.4537 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9554 7.3778 -3.0371 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4254 5.0149 -2.9681 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5117 3.8749 -3.4524 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0590 2.4342 -3.0015 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3446 2.0893 -3.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0017 2.3578 -1.4493 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8119 -7.5391 7.2314 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3382 -8.3916 7.2904 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2843 -9.2218 8.5623 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7381 -8.2186 9.6010 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7861 -7.4047 8.8415 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2023 -7.9183 9.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6950 -5.9143 9.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5188 -7.5919 7.4387 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5011 -10.2232 6.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4951 -10.8789 4.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0449 -11.1633 6.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3977 -9.4295 5.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8503 -8.6864 4.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2046 -7.5334 5.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0077 -5.1734 6.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5866 -5.4937 4.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2153 -5.8661 5.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0781 -4.6176 4.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3163 -3.1734 5.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2799 -3.3596 6.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9417 -1.1359 5.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2939 -1.9937 4.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5536 -1.8305 3.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0048 -0.3976 2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5031 0.2957 2.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0880 -3.0997 1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2781 -3.6094 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6598 -2.2645 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4859 -3.9899 0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9663 -3.3388 2.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7345 -4.2956 2.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0636 -5.6212 1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6285 -5.8362 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0537 -6.8061 2.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1401 -7.9171 1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7189 -6.8805 3.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6229 -7.6237 5.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2016 -8.5624 3.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6968 -0.6583 -3.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0121 -0.4385 -3.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0846 1.6832 -2.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 1.1785 -5.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2093 0.7883 -5.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7984 3.1178 -4.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9695 2.9179 -6.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1342 3.7243 -5.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2580 5.2665 -5.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0236 7.6456 -4.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1287 8.0980 -9.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4446 9.7250 -9.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3704 8.9186 -8.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5972 9.9062 -10.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4253 11.6846 -9.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0384 10.7092 -8.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4587 12.3686 -7.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1268 11.8105 -8.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7127 11.5605 -6.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3781 9.9308 -6.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4255 7.5453 -7.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4982 9.8727 -7.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3914 8.9715 -6.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2295 10.1987 -6.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8602 8.5520 -4.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0453 6.1902 -6.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8305 7.1336 -5.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6925 5.3915 -5.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9559 6.6766 -2.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0265 7.3246 -2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4600 4.8350 -3.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 5.0333 -1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4780 4.0658 -2.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3807 2.1374 -4.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6704 1.0843 -3.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1090 2.7721 -3.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8759 2.8998 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8854 2.8523 -1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7112 -9.6147 8.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0011 -10.0502 8.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1233 -8.6924 10.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1118 -7.5909 9.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2964 -8.9746 8.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4806 -7.8091 10.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9326 -7.3752 8.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8805 -5.7164 10.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4189 -5.3448 8.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7071 -5.5182 8.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
53 54 1 6 0 0 0
60 63 1 0 0 0 0
28 96 1 1 0 0 0
17 18 1 0 0 0 0
52126 1 1 0 0 0
12 11 1 0 0 0 0
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11 10 1 0 0 0 0
31101 1 6 0 0 0
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32 33 2 0 0 0 0
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39 40 1 0 0 0 0
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57 58 1 0 0 0 0
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57 63 1 0 0 0 0
58132 1 0 0 0 0
58133 1 0 0 0 0
59134 1 0 0 0 0
59135 1 0 0 0 0
42112 1 0 0 0 0
42113 1 0 0 0 0
38106 1 0 0 0 0
38107 1 0 0 0 0
37104 1 0 0 0 0
37105 1 0 0 0 0
11 79 1 0 0 0 0
11 80 1 0 0 0 0
18 81 1 0 0 0 0
18 82 1 0 0 0 0
9 76 1 0 0 0 0
9 77 1 0 0 0 0
8 74 1 0 0 0 0
8 75 1 0 0 0 0
20 83 1 0 0 0 0
20 84 1 0 0 0 0
20 85 1 0 0 0 0
27 94 1 0 0 0 0
27 95 1 0 0 0 0
55130 1 0 0 0 0
55131 1 0 0 0 0
29 97 1 0 0 0 0
29 98 1 0 0 0 0
30 99 1 0 0 0 0
30100 1 0 0 0 0
54127 1 0 0 0 0
54128 1 0 0 0 0
54129 1 0 0 0 0
49122 1 1 0 0 0
51124 1 0 0 0 0
51125 1 0 0 0 0
33102 1 0 0 0 0
34103 1 1 0 0 0
44114 1 6 0 0 0
45115 1 0 0 0 0
45116 1 0 0 0 0
45117 1 0 0 0 0
48119 1 0 0 0 0
48120 1 0 0 0 0
48121 1 0 0 0 0
50123 1 0 0 0 0
41111 1 0 0 0 0
40108 1 0 0 0 0
40109 1 0 0 0 0
40110 1 0 0 0 0
23 89 1 1 0 0 0
22 87 1 0 0 0 0
22 88 1 0 0 0 0
5 70 1 0 0 0 0
5 71 1 0 0 0 0
4 69 1 1 0 0 0
2 67 1 6 0 0 0
61136 1 0 0 0 0
61137 1 0 0 0 0
61138 1 0 0 0 0
24 90 1 0 0 0 0
26 91 1 0 0 0 0
26 92 1 0 0 0 0
26 93 1 0 0 0 0
62139 1 0 0 0 0
62140 1 0 0 0 0
62141 1 0 0 0 0
1 64 1 0 0 0 0
1 65 1 0 0 0 0
1 66 1 0 0 0 0
M END
> <DATABASE_ID>
NP0039218
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@]([H])(C3=C([H])[C@]4([H])O[C@@]5(OC([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]([H])(C([H])([H])[H])[C@]4([H])[C@@]13C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])C3=C(N=C4C(=N3)C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(C4([H])[H])C([H])([H])C([H])([H])[C@@]4([H])[C@@]5([H])C([H])([H])[C@]6([H])O[C@]7(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]([H])(C([H])([H])[H])[C@]6([H])[C@@]5(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]34[H])C([H])([H])[C@]21C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H78N2O7/c1-27-45-41(61-53(27)17-15-48(5,59)26-60-53)20-35-31-12-10-29-18-37-39(24-49(29,6)33(31)22-43(57)51(35,45)8)55-38-19-30-11-13-32-34(50(30,7)25-40(38)56-37)23-44(58)52(9)36(32)21-42-46(52)28(2)54(62-42)16-14-47(3,4)63-54/h20,27-34,36,41-46,57-59H,10-19,21-26H2,1-9H3/t27-,28-,29-,30-,31+,32+,33-,34-,36+,41-,42-,43+,44+,45-,46-,48-,49-,50-,51+,52+,53+,54+/m0/s1
> <INCHI_KEY>
OQFYYRHPDXZIHN-NCETVMEESA-N
> <FORMULA>
C54H78N2O7
> <MOLECULAR_WEIGHT>
867.225
> <EXACT_MASS>
866.58090286
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
141
> <JCHEM_AVERAGE_POLARIZABILITY>
104.93258880430582
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,5S,5'S,6'S,8'R,9'R,10'R,11'S,14'S,17'R,20'S,26'S,27'S,29'R,30'S,31'R,32'S,33'R,35'S,37'R,38'R,41'S)-5,5',5'',5'',9',11',26',30',32'-nonamethyldispiro[oxane-2,12'-[13,34]dioxa-[2,23]diazundecacyclo[22.18.0.0^{3,22}.0^{5,20}.0^{6,17}.0^{9,16}.0^{10,14}.0^{26,41}.0^{27,38}.0^{30,37}.0^{31,35}]dotetracontane-33',2''-oxolane]-1',3'(22'),15',23'-tetraene-5,8',29'-triol
> <ALOGPS_LOGP>
6.01
> <JCHEM_LOGP>
6.0594724466666685
> <ALOGPS_LOGS>
-6.34
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.531240724317307
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.00791952170886
> <JCHEM_PKA_STRONGEST_BASIC>
1.523633164653601
> <JCHEM_POLAR_SURFACE_AREA>
123.39000000000003
> <JCHEM_REFRACTIVITY>
240.53370000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.94e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,5'S,6'S,8'R,9'R,10'R,11'S,14'S,17'R,20'S,26'S,27'S,29'R,30'S,31'R,32'S,33'R,35'S,37'R,38'R,41'S)-5,5',5'',5'',9',11',26',30',32'-nonamethyldispiro[oxane-2,12'-[13,34]dioxa-[2,23]diazundecacyclo[22.18.0.0^{3,22}.0^{5,20}.0^{6,17}.0^{9,16}.0^{10,14}.0^{26,41}.0^{27,38}.0^{30,37}.0^{31,35}]dotetracontane-33',2''-oxolane]-1',3'(22'),15',23'-tetraene-5,8',29'-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0039218 (ritterazine Y)
RDKit 3D
141153 0 0 0 0 0 0 0 0999 V2000
-0.4688 -10.4211 5.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4177 -0.3998 0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0237 0.9633 -0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0453 6.1902 -6.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4558 5.0333 -1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3807 2.1374 -4.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1090 2.7721 -3.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7071 -5.5182 8.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
53 54 1 6
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52126 1 1
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31101 1 6
52 31 1 0
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57 58 1 0
17 16 2 0
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55131 1 0
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61138 1 0
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26 91 1 0
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26 93 1 0
62139 1 0
62140 1 0
62141 1 0
1 64 1 0
1 65 1 0
1 66 1 0
M END
PDB for NP0039218 (ritterazine Y)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 -0.469 -10.421 5.979 0.00 0.00 C+0 HETATM 2 C UNK 0 0.379 -9.140 5.960 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.238 -8.142 4.969 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.146 -7.286 5.862 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.886 -5.823 5.517 0.00 0.00 C+0 HETATM 6 C UNK 0 0.557 -5.804 5.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.992 -4.529 4.239 0.00 0.00 C+0 HETATM 8 C UNK 0 0.750 -3.271 5.088 0.00 0.00 C+0 HETATM 9 C UNK 0 1.202 -1.999 4.383 0.00 0.00 C+0 HETATM 10 C UNK 0 0.534 -1.863 3.010 0.00 0.00 C+0 HETATM 11 C UNK 0 0.916 -0.528 2.354 0.00 0.00 C+0 HETATM 12 C UNK 0 0.418 -0.400 0.942 0.00 0.00 C+0 HETATM 13 N UNK 0 0.429 0.847 0.408 0.00 0.00 N+0 HETATM 14 C UNK 0 0.024 0.963 -0.881 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.398 -0.143 -1.616 0.00 0.00 C+0 HETATM 16 N UNK 0 -0.401 -1.391 -1.085 0.00 0.00 N+0 HETATM 17 C UNK 0 0.018 -1.509 0.200 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.032 -2.892 0.794 0.00 0.00 C+0 HETATM 19 C UNK 0 0.816 -3.087 2.084 0.00 0.00 C+0 HETATM 20 C UNK 0 2.311 -3.174 1.679 0.00 0.00 C+0 HETATM 21 C UNK 0 0.351 -4.394 2.837 0.00 0.00 C+0 HETATM 22 C UNK 0 0.570 -5.686 2.031 0.00 0.00 C+0 HETATM 23 C UNK 0 0.035 -6.913 2.771 0.00 0.00 C+0 HETATM 24 O UNK 0 0.259 -8.074 1.970 0.00 0.00 O+0 HETATM 25 C UNK 0 0.663 -7.119 4.186 0.00 0.00 C+0 HETATM 26 C UNK 0 2.128 -7.573 4.058 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.814 -0.027 -3.055 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.142 1.414 -3.475 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.409 1.488 -4.984 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.825 2.895 -5.402 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.786 3.948 -4.987 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.178 5.365 -5.320 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.372 5.851 -5.683 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.422 7.335 -5.578 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.976 7.883 -6.769 0.00 0.00 O+0 HETATM 36 C UNK 0 -2.071 8.888 -7.234 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.227 9.063 -8.748 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.588 9.668 -9.101 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.868 10.923 -8.269 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.281 11.442 -8.518 0.00 0.00 C+0 HETATM 41 O UNK 0 -2.955 11.950 -8.685 0.00 0.00 O+0 HETATM 42 C UNK 0 -3.639 10.633 -6.778 0.00 0.00 C+0 HETATM 43 O UNK 0 -2.315 10.128 -6.559 0.00 0.00 O+0 HETATM 44 C UNK 0 -0.684 8.349 -6.845 0.00 0.00 C+0 HETATM 45 C UNK 0 0.417 9.406 -6.860 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.952 7.760 -5.450 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.190 6.471 -4.996 0.00 0.00 C+0 HETATM 48 C UNK 0 1.161 6.292 -5.714 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.011 6.415 -3.454 0.00 0.00 C+0 HETATM 50 O UNK 0 0.955 7.378 -3.037 0.00 0.00 O+0 HETATM 51 C UNK 0 0.425 5.015 -2.968 0.00 0.00 C+0 HETATM 52 C UNK 0 -0.512 3.875 -3.452 0.00 0.00 C+0 HETATM 53 C UNK 0 -0.059 2.434 -3.002 0.00 0.00 C+0 HETATM 54 C UNK 0 1.345 2.089 -3.563 0.00 0.00 C+0 HETATM 55 C UNK 0 -0.002 2.358 -1.449 0.00 0.00 C+0 HETATM 56 O UNK 0 -0.812 -7.539 7.231 0.00 0.00 O+0 HETATM 57 C UNK 0 0.338 -8.392 7.290 0.00 0.00 C+0 HETATM 58 C UNK 0 0.284 -9.222 8.562 0.00 0.00 C+0 HETATM 59 C UNK 0 0.738 -8.219 9.601 0.00 0.00 C+0 HETATM 60 C UNK 0 1.786 -7.405 8.841 0.00 0.00 C+0 HETATM 61 C UNK 0 3.202 -7.918 9.104 0.00 0.00 C+0 HETATM 62 C UNK 0 1.695 -5.914 9.158 0.00 0.00 C+0 HETATM 63 O UNK 0 1.519 -7.592 7.439 0.00 0.00 O+0 HETATM 64 H UNK 0 -1.501 -10.223 6.287 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.495 -10.879 4.984 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.045 -11.163 6.663 0.00 0.00 H+0 HETATM 67 H UNK 0 1.398 -9.430 5.689 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.850 -8.686 4.239 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.205 -7.533 5.735 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.008 -5.173 6.390 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.587 -5.494 4.743 0.00 0.00 H+0 HETATM 72 H UNK 0 1.215 -5.866 5.873 0.00 0.00 H+0 HETATM 73 H UNK 0 2.078 -4.618 4.101 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.316 -3.173 5.325 0.00 0.00 H+0 HETATM 75 H UNK 0 1.280 -3.360 6.045 0.00 0.00 H+0 HETATM 76 H UNK 0 0.942 -1.136 5.008 0.00 0.00 H+0 HETATM 77 H UNK 0 2.294 -1.994 4.287 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.554 -1.831 3.185 0.00 0.00 H+0 HETATM 79 H UNK 0 2.005 -0.398 2.348 0.00 0.00 H+0 HETATM 80 H UNK 0 0.503 0.296 2.950 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.088 -3.100 1.014 0.00 0.00 H+0 HETATM 82 H UNK 0 0.278 -3.609 0.024 0.00 0.00 H+0 HETATM 83 H UNK 0 2.660 -2.264 1.181 0.00 0.00 H+0 HETATM 84 H UNK 0 2.486 -3.990 0.970 0.00 0.00 H+0 HETATM 85 H UNK 0 2.966 -3.339 2.538 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.735 -4.296 2.985 0.00 0.00 H+0 HETATM 87 H UNK 0 0.064 -5.621 1.061 0.00 0.00 H+0 HETATM 88 H UNK 0 1.629 -5.836 1.795 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.054 -6.806 2.858 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.140 -7.917 1.098 0.00 0.00 H+0 HETATM 91 H UNK 0 2.719 -6.880 3.451 0.00 0.00 H+0 HETATM 92 H UNK 0 2.623 -7.624 5.033 0.00 0.00 H+0 HETATM 93 H UNK 0 2.202 -8.562 3.595 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.697 -0.658 -3.219 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.012 -0.439 -3.679 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.085 1.683 -2.972 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.523 1.179 -5.551 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.209 0.788 -5.253 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.798 3.118 -4.947 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.970 2.918 -6.489 0.00 0.00 H+0 HETATM 101 H UNK 0 0.134 3.724 -5.539 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.258 5.266 -5.890 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.024 7.646 -4.717 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.129 8.098 -9.260 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.445 9.725 -9.135 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.370 8.919 -8.926 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.597 9.906 -10.172 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.425 11.685 -9.577 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.038 10.709 -8.223 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.459 12.369 -7.961 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.127 11.810 -8.188 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.713 11.560 -6.199 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.378 9.931 -6.375 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.426 7.545 -7.545 0.00 0.00 H+0 HETATM 115 H UNK 0 0.498 9.873 -7.846 0.00 0.00 H+0 HETATM 116 H UNK 0 1.391 8.972 -6.628 0.00 0.00 H+0 HETATM 117 H UNK 0 0.230 10.199 -6.128 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.860 8.552 -4.695 0.00 0.00 H+0 HETATM 119 H UNK 0 1.045 6.190 -6.797 0.00 0.00 H+0 HETATM 120 H UNK 0 1.831 7.134 -5.514 0.00 0.00 H+0 HETATM 121 H UNK 0 1.692 5.391 -5.389 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.956 6.677 -2.958 0.00 0.00 H+0 HETATM 123 H UNK 0 1.026 7.325 -2.068 0.00 0.00 H+0 HETATM 124 H UNK 0 1.460 4.835 -3.276 0.00 0.00 H+0 HETATM 125 H UNK 0 0.456 5.033 -1.872 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.478 4.066 -2.957 0.00 0.00 H+0 HETATM 127 H UNK 0 1.381 2.137 -4.655 0.00 0.00 H+0 HETATM 128 H UNK 0 1.670 1.084 -3.278 0.00 0.00 H+0 HETATM 129 H UNK 0 2.109 2.772 -3.180 0.00 0.00 H+0 HETATM 130 H UNK 0 0.876 2.900 -1.076 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.885 2.852 -1.024 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.711 -9.615 8.789 0.00 0.00 H+0 HETATM 133 H UNK 0 1.001 -10.050 8.524 0.00 0.00 H+0 HETATM 134 H UNK 0 1.123 -8.692 10.509 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.112 -7.591 9.897 0.00 0.00 H+0 HETATM 136 H UNK 0 3.296 -8.975 8.828 0.00 0.00 H+0 HETATM 137 H UNK 0 3.481 -7.809 10.158 0.00 0.00 H+0 HETATM 138 H UNK 0 3.933 -7.375 8.494 0.00 0.00 H+0 HETATM 139 H UNK 0 1.881 -5.716 10.219 0.00 0.00 H+0 HETATM 140 H UNK 0 2.419 -5.345 8.564 0.00 0.00 H+0 HETATM 141 H UNK 0 0.707 -5.518 8.897 0.00 0.00 H+0 CONECT 1 2 64 65 66 CONECT 2 57 3 1 67 CONECT 3 25 4 2 68 CONECT 4 5 3 56 69 CONECT 5 6 4 70 71 CONECT 6 7 25 5 72 CONECT 7 73 8 21 6 CONECT 8 9 7 74 75 CONECT 9 10 8 76 77 CONECT 10 11 19 9 78 CONECT 11 12 10 79 80 CONECT 12 11 13 17 CONECT 13 14 12 CONECT 14 15 13 55 CONECT 15 14 27 16 CONECT 16 17 15 CONECT 17 18 16 12 CONECT 18 17 19 81 82 CONECT 19 18 10 21 20 CONECT 20 19 83 84 85 CONECT 21 19 86 7 22 CONECT 22 21 23 87 88 CONECT 23 25 22 24 89 CONECT 24 23 90 CONECT 25 23 6 3 26 CONECT 26 25 91 92 93 CONECT 27 15 28 94 95 CONECT 28 96 27 53 29 CONECT 29 28 30 97 98 CONECT 30 29 31 99 100 CONECT 31 101 52 32 30 CONECT 32 31 47 33 CONECT 33 32 34 102 CONECT 34 33 46 35 103 CONECT 35 34 36 CONECT 36 37 35 44 43 CONECT 37 36 38 104 105 CONECT 38 39 37 106 107 CONECT 39 42 38 41 40 CONECT 40 39 108 109 110 CONECT 41 39 111 CONECT 42 43 39 112 113 CONECT 43 42 36 CONECT 44 36 46 45 114 CONECT 45 44 115 116 117 CONECT 46 47 34 44 118 CONECT 47 49 32 46 48 CONECT 48 47 119 120 121 CONECT 49 47 51 50 122 CONECT 50 49 123 CONECT 51 52 49 124 125 CONECT 52 126 31 51 53 CONECT 53 54 55 28 52 CONECT 54 53 127 128 129 CONECT 55 14 53 130 131 CONECT 56 4 57 CONECT 57 58 56 2 63 CONECT 58 57 59 132 133 CONECT 59 58 60 134 135 CONECT 60 63 61 62 59 CONECT 61 60 136 137 138 CONECT 62 60 139 140 141 CONECT 63 60 57 CONECT 64 1 CONECT 65 1 CONECT 66 1 CONECT 67 2 CONECT 68 3 CONECT 69 4 CONECT 70 5 CONECT 71 5 CONECT 72 6 CONECT 73 7 CONECT 74 8 CONECT 75 8 CONECT 76 9 CONECT 77 9 CONECT 78 10 CONECT 79 11 CONECT 80 11 CONECT 81 18 CONECT 82 18 CONECT 83 20 CONECT 84 20 CONECT 85 20 CONECT 86 21 CONECT 87 22 CONECT 88 22 CONECT 89 23 CONECT 90 24 CONECT 91 26 CONECT 92 26 CONECT 93 26 CONECT 94 27 CONECT 95 27 CONECT 96 28 CONECT 97 29 CONECT 98 29 CONECT 99 30 CONECT 100 30 CONECT 101 31 CONECT 102 33 CONECT 103 34 CONECT 104 37 CONECT 105 37 CONECT 106 38 CONECT 107 38 CONECT 108 40 CONECT 109 40 CONECT 110 40 CONECT 111 41 CONECT 112 42 CONECT 113 42 CONECT 114 44 CONECT 115 45 CONECT 116 45 CONECT 117 45 CONECT 118 46 CONECT 119 48 CONECT 120 48 CONECT 121 48 CONECT 122 49 CONECT 123 50 CONECT 124 51 CONECT 125 51 CONECT 126 52 CONECT 127 54 CONECT 128 54 CONECT 129 54 CONECT 130 55 CONECT 131 55 CONECT 132 58 CONECT 133 58 CONECT 134 59 CONECT 135 59 CONECT 136 61 CONECT 137 61 CONECT 138 61 CONECT 139 62 CONECT 140 62 CONECT 141 62 MASTER 0 0 0 0 0 0 0 0 141 0 306 0 END SMILES for NP0039218 (ritterazine Y)[H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@]([H])(C3=C([H])[C@]4([H])O[C@@]5(OC([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]([H])(C([H])([H])[H])[C@]4([H])[C@@]13C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])C3=C(N=C4C(=N3)C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(C4([H])[H])C([H])([H])C([H])([H])[C@@]4([H])[C@@]5([H])C([H])([H])[C@]6([H])O[C@]7(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]([H])(C([H])([H])[H])[C@]6([H])[C@@]5(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]34[H])C([H])([H])[C@]21C([H])([H])[H] INCHI for NP0039218 (ritterazine Y)InChI=1S/C54H78N2O7/c1-27-45-41(61-53(27)17-15-48(5,59)26-60-53)20-35-31-12-10-29-18-37-39(24-49(29,6)33(31)22-43(57)51(35,45)8)55-38-19-30-11-13-32-34(50(30,7)25-40(38)56-37)23-44(58)52(9)36(32)21-42-46(52)28(2)54(62-42)16-14-47(3,4)63-54/h20,27-34,36,41-46,57-59H,10-19,21-26H2,1-9H3/t27-,28-,29-,30-,31+,32+,33-,34-,36+,41-,42-,43+,44+,45-,46-,48-,49-,50-,51+,52+,53+,54+/m0/s1 3D Structure for NP0039218 (ritterazine Y) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H78N2O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 867.2250 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 866.58090 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,5S,5'S,6'S,8'R,9'R,10'R,11'S,14'S,17'R,20'S,26'S,27'S,29'R,30'S,31'R,32'S,33'R,35'S,37'R,38'R,41'S)-5,5',5'',5'',9',11',26',30',32'-nonamethyldispiro[oxane-2,12'-[13,34]dioxa-[2,23]diazundecacyclo[22.18.0.0^{3,22}.0^{5,20}.0^{6,17}.0^{9,16}.0^{10,14}.0^{26,41}.0^{27,38}.0^{30,37}.0^{31,35}]dotetracontane-33',2''-oxolane]-1',3'(22'),15',23'-tetraene-5,8',29'-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,5S,5'S,6'S,8'R,9'R,10'R,11'S,14'S,17'R,20'S,26'S,27'S,29'R,30'S,31'R,32'S,33'R,35'S,37'R,38'R,41'S)-5,5',5'',5'',9',11',26',30',32'-nonamethyldispiro[oxane-2,12'-[13,34]dioxa-[2,23]diazundecacyclo[22.18.0.0^{3,22}.0^{5,20}.0^{6,17}.0^{9,16}.0^{10,14}.0^{26,41}.0^{27,38}.0^{30,37}.0^{31,35}]dotetracontane-33',2''-oxolane]-1',3'(22'),15',23'-tetraene-5,8',29'-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@]([H])(C3=C([H])[C@]4([H])O[C@@]5(OC([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]([H])(C([H])([H])[H])[C@]4([H])[C@@]13C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])C3=C(N=C4C(=N3)C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(C4([H])[H])C([H])([H])C([H])([H])[C@@]4([H])[C@@]5([H])C([H])([H])[C@]6([H])O[C@]7(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]([H])(C([H])([H])[H])[C@]6([H])[C@@]5(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]34[H])C([H])([H])[C@]21C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H78N2O7/c1-27-45-41(61-53(27)17-15-48(5,59)26-60-53)20-35-31-12-10-29-18-37-39(24-49(29,6)33(31)22-43(57)51(35,45)8)55-38-19-30-11-13-32-34(50(30,7)25-40(38)56-37)23-44(58)52(9)36(32)21-42-46(52)28(2)54(62-42)16-14-47(3,4)63-54/h20,27-34,36,41-46,57-59H,10-19,21-26H2,1-9H3/t27-,28-,29-,30-,31+,32+,33-,34-,36+,41-,42-,43+,44+,45-,46-,48-,49-,50-,51+,52+,53+,54+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OQFYYRHPDXZIHN-NCETVMEESA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8899636 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10724303 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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