Showing NP-Card for ritterazine X (NP0039217)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 21:42:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:12:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0039217 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | ritterazine X | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S,3'S,3''S,3'aS,4'S,4''S,5'R,5'''S,6''R,6'aS,7''R,8''R,9''S,10''R,12''S,15''R,18''S,24''S,25''S,29''R,32''S)-4',6''-dihydroxy-5'''-(hydroxymethyl)-3',3'',4',5,5,5''',7'',9'',24''-nonamethyl-3'a,4',6',6'a-tetrahydro-3'H-trispiro[oxolane-2,2'-cyclopenta[b]furan-5',28''-[11]oxa-[21,35]diazanonacyclo[18.15.0.0³,¹⁸.0⁴,¹⁵.0⁷,¹⁴.0⁸,¹².0²²,³⁴.0²⁴,³².0²⁵,²⁹]Pentatriacontane-10'',2'''-oxolane]-1''(20''),13'',21'',34''-tetraen-27''-one belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. ritterazine X is found in Ritterella tokioka. It was first documented in 2002 (PMID: 33651529). Based on a literature review a significant number of articles have been published on (2S,3'S,3''S,3'aS,4'S,4''S,5'R,5'''S,6''R,6'aS,7''R,8''R,9''S,10''R,12''S,15''R,18''S,24''S,25''S,29''R,32''S)-4',6''-dihydroxy-5'''-(hydroxymethyl)-3',3'',4',5,5,5''',7'',9'',24''-nonamethyl-3'a,4',6',6'a-tetrahydro-3'H-trispiro[oxolane-2,2'-cyclopenta[b]furan-5',28''-[11]oxa-[21,35]diazanonacyclo[18.15.0.0³,¹⁸.0⁴,¹⁵.0⁷,¹⁴.0⁸,¹².0²²,³⁴.0²⁴,³².0²⁵,²⁹]Pentatriacontane-10'',2'''-oxolane]-1''(20''),13'',21'',34''-tetraen-27''-one (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454) (PMID: 26389451) (PMID: 26389436). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0039217 (ritterazine X)
Mrv1652306202123423D
140152 0 0 0 0 999 V2000
-9.2546 7.1601 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1008 6.5387 -1.6090 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9595 5.0360 -1.3549 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3010 4.5378 -2.6481 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8990 4.0830 -2.2663 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0764 3.5375 -0.8429 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6532 2.1170 -0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7853 1.8439 -1.2907 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6783 1.0659 -0.4353 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3625 1.8337 -0.4915 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7581 3.2627 -0.0671 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5692 4.2046 -0.2820 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3317 3.7127 0.4790 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9688 2.2650 0.1026 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6955 1.8031 0.8249 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3870 0.3480 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8618 -0.0617 0.9337 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1354 -1.3811 0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1822 -2.2706 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0709 -1.8642 -0.0394 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3476 -0.5471 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7268 -0.0985 -0.2818 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1546 1.2701 0.3105 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4982 1.0747 1.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4657 -3.7393 0.1445 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9654 -4.0713 0.1701 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1797 -5.5897 0.1861 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6628 -5.9382 0.1167 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4680 -5.2688 1.2417 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9503 -5.5407 1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6618 -6.1350 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1291 -6.0387 0.4367 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6914 -7.3458 0.5026 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8623 -7.6802 1.8819 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9098 -8.7725 2.0155 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1246 -10.0034 1.6143 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7316 -9.7104 2.1727 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6263 -10.1080 1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5223 -10.3667 3.5503 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2784 -9.9577 4.1202 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6570 -8.2792 2.3800 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1319 -6.3541 2.5953 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6108 -5.9442 2.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2904 -5.3406 1.7969 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8376 -4.9589 2.2586 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4834 -5.4900 3.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6230 -3.4181 2.1808 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3748 -2.7430 3.1897 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1378 -3.0141 2.2860 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2452 -3.7257 1.2364 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7186 -3.3446 1.3282 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1346 -3.7111 2.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5396 -1.8156 1.1051 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0447 4.5647 -0.1944 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8516 4.0379 0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2586 5.6540 0.3057 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2729 5.6145 -3.5869 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2325 6.5797 -3.1286 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9546 7.9212 -3.7793 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6148 7.7365 -5.1283 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8409 6.8853 -4.7900 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.0764 7.7508 -4.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1341 5.8503 -5.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5420 6.1940 -3.5611 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0825 7.0812 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2064 6.6662 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3618 8.2216 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1730 7.0606 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9461 4.5586 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8748 3.7156 -3.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5267 3.3364 -2.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2158 4.9389 -2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6775 0.2062 -1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9683 0.7664 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0612 1.8739 -1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9980 3.2652 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3126 4.2659 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8098 5.2195 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4885 4.3749 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5061 3.7972 1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7344 2.2723 -0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1542 2.4034 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7814 1.9731 1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7255 -0.0437 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4539 -0.8728 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6546 0.6733 2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7919 2.0075 2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3172 0.3606 1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0609 -4.2689 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0359 -4.0930 -0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3879 -3.6994 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6696 -6.0444 -0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7350 -6.0362 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0470 -5.6271 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7761 -7.0282 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1050 -5.6873 2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2579 -6.5943 -0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6110 -5.4828 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7829 -8.6256 1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2390 -8.8768 3.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5637 -10.9300 1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1045 -10.0817 0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6400 -9.8060 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7556 -9.6005 0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6190 -11.1883 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5271 -11.4589 3.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3055 -10.0599 4.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1978 -9.0079 3.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8562 -6.4024 3.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2371 -6.6379 3.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9811 -5.9176 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7526 -4.9491 2.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8634 -4.4137 1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4857 -5.1793 3.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4813 -6.5819 3.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1878 -5.1243 4.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0011 -3.0443 1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9126 -2.8496 4.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0751 -1.9264 2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7805 -3.2066 3.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5984 -3.3641 0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2468 -4.7731 2.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0678 -3.4792 2.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6219 -3.1463 3.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1721 -1.4899 0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8744 -1.2620 1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4570 4.8390 1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5322 3.2272 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1896 3.6819 1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8447 6.2599 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8885 8.1481 -3.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4466 8.7387 -3.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9313 7.1940 -5.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8601 8.6849 -5.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9259 7.1326 -4.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3659 8.3123 -5.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8996 8.4621 -3.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2828 5.1729 -6.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3556 6.3251 -6.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9850 5.2203 -5.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
21 16 2 0 0 0 0
51 52 1 1 0 0 0
36 37 1 0 0 0 0
26 91 1 6 0 0 0
37 41 1 0 0 0 0
50121 1 6 0 0 0
10 11 1 0 0 0 0
64 61 1 0 0 0 0
61 60 1 0 0 0 0
21 22 1 0 0 0 0
16 15 1 0 0 0 0
11 6 1 0 0 0 0
6 7 1 6 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
3 4 1 0 0 0 0
15 14 1 0 0 0 0
23 22 1 0 0 0 0
23 14 1 0 0 0 0
60 59 1 0 0 0 0
4 57 1 0 0 0 0
58 57 1 6 0 0 0
58 2 1 0 0 0 0
2 3 1 0 0 0 0
59 58 1 0 0 0 0
7 8 2 0 0 0 0
6 5 1 0 0 0 0
54 56 1 1 0 0 0
34 41 1 1 0 0 0
11 76 1 1 0 0 0
23 10 1 0 0 0 0
2 1 1 0 0 0 0
14 13 1 0 0 0 0
4 70 1 6 0 0 0
13 12 1 0 0 0 0
3 69 1 1 0 0 0
12 11 1 0 0 0 0
54 55 1 0 0 0 0
58 64 1 0 0 0 0
29 96 1 1 0 0 0
50 29 1 0 0 0 0
23 24 1 1 0 0 0
34 35 1 0 0 0 0
14 81 1 6 0 0 0
5 4 1 0 0 0 0
50 49 1 0 0 0 0
29 30 1 0 0 0 0
45 47 1 0 0 0 0
47 49 1 0 0 0 0
45 30 1 0 0 0 0
10 75 1 6 0 0 0
18 19 1 0 0 0 0
3 54 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
44 45 1 0 0 0 0
44 32 1 0 0 0 0
54 6 1 0 0 0 0
18 17 2 0 0 0 0
18 53 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 42 1 0 0 0 0
42 44 1 0 0 0 0
19 25 1 0 0 0 0
37 38 1 6 0 0 0
25 26 1 0 0 0 0
37 39 1 0 0 0 0
51 53 1 0 0 0 0
42 43 1 0 0 0 0
51 26 1 0 0 0 0
44113 1 6 0 0 0
17 16 1 0 0 0 0
45 46 1 1 0 0 0
35 36 1 0 0 0 0
47 48 1 0 0 0 0
21 20 1 0 0 0 0
39 40 1 0 0 0 0
20 19 2 0 0 0 0
61 62 1 1 0 0 0
51 50 1 0 0 0 0
61 63 1 0 0 0 0
35 99 1 0 0 0 0
35100 1 0 0 0 0
36101 1 0 0 0 0
36102 1 0 0 0 0
60133 1 0 0 0 0
60134 1 0 0 0 0
59131 1 0 0 0 0
59132 1 0 0 0 0
5 71 1 0 0 0 0
5 72 1 0 0 0 0
15 82 1 0 0 0 0
15 83 1 0 0 0 0
22 84 1 0 0 0 0
22 85 1 0 0 0 0
13 79 1 0 0 0 0
13 80 1 0 0 0 0
12 77 1 0 0 0 0
12 78 1 0 0 0 0
24 86 1 0 0 0 0
24 87 1 0 0 0 0
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27 92 1 0 0 0 0
27 93 1 0 0 0 0
28 94 1 0 0 0 0
28 95 1 0 0 0 0
52122 1 0 0 0 0
52123 1 0 0 0 0
52124 1 0 0 0 0
9 73 1 0 0 0 0
9 74 1 0 0 0 0
2 68 1 6 0 0 0
56130 1 0 0 0 0
1 65 1 0 0 0 0
1 66 1 0 0 0 0
1 67 1 0 0 0 0
55127 1 0 0 0 0
55128 1 0 0 0 0
55129 1 0 0 0 0
47117 1 6 0 0 0
49119 1 0 0 0 0
49120 1 0 0 0 0
31 97 1 0 0 0 0
32 98 1 6 0 0 0
42109 1 1 0 0 0
38103 1 0 0 0 0
38104 1 0 0 0 0
38105 1 0 0 0 0
39106 1 0 0 0 0
39107 1 0 0 0 0
43110 1 0 0 0 0
43111 1 0 0 0 0
43112 1 0 0 0 0
46114 1 0 0 0 0
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48118 1 0 0 0 0
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63138 1 0 0 0 0
63139 1 0 0 0 0
63140 1 0 0 0 0
M END
3D MOL for NP0039217 (ritterazine X)
RDKit 3D
140152 0 0 0 0 0 0 0 0999 V2000
-9.2546 7.1601 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1008 6.5387 -1.6090 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9595 5.0360 -1.3549 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3010 4.5378 -2.6481 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8990 4.0830 -2.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0764 3.5375 -0.8429 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6532 2.1170 -0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7853 1.8439 -1.2907 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6783 1.0659 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3625 1.8337 -0.4915 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7581 3.2627 -0.0671 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5692 4.2046 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3317 3.7127 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9688 2.2650 0.1026 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6955 1.8031 0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3870 0.3480 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8618 -0.0617 0.9337 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1354 -1.3811 0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1822 -2.2706 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0709 -1.8642 -0.0394 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3476 -0.5471 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7268 -0.0985 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1546 1.2701 0.3105 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4982 1.0747 1.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4657 -3.7393 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9654 -4.0713 0.1701 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1797 -5.5897 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6628 -5.9382 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4680 -5.2688 1.2417 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9503 -5.5407 1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6618 -6.1350 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1291 -6.0387 0.4367 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6914 -7.3458 0.5026 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8623 -7.6802 1.8819 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9098 -8.7725 2.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1246 -10.0034 1.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7316 -9.7104 2.1727 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6263 -10.1080 1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5223 -10.3667 3.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2784 -9.9577 4.1202 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6570 -8.2792 2.3800 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1319 -6.3541 2.5953 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6108 -5.9442 2.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2904 -5.3406 1.7969 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8376 -4.9589 2.2586 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4834 -5.4900 3.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6230 -3.4181 2.1808 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3748 -2.7430 3.1897 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1378 -3.0141 2.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2452 -3.7257 1.2364 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7186 -3.3446 1.3282 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1346 -3.7111 2.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5396 -1.8156 1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
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63140 1 0
M END
3D SDF for NP0039217 (ritterazine X)
Mrv1652306202123423D
140152 0 0 0 0 999 V2000
-9.2546 7.1601 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
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36102 1 0 0 0 0
60133 1 0 0 0 0
60134 1 0 0 0 0
59131 1 0 0 0 0
59132 1 0 0 0 0
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5 72 1 0 0 0 0
15 82 1 0 0 0 0
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22 84 1 0 0 0 0
22 85 1 0 0 0 0
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55128 1 0 0 0 0
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49120 1 0 0 0 0
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42109 1 1 0 0 0
38103 1 0 0 0 0
38104 1 0 0 0 0
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39106 1 0 0 0 0
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43110 1 0 0 0 0
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62136 1 0 0 0 0
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63138 1 0 0 0 0
63139 1 0 0 0 0
63140 1 0 0 0 0
M END
> <DATABASE_ID>
NP0039217
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1(O[C@]2(O[C@@]3([H])C([H])=C4[C@]5([H])C([H])([H])C([H])([H])[C@@]6([H])C([H])([H])C7=NC8=C(N=C7C([H])([H])[C@]6(C([H])([H])[H])[C@@]5([H])C([H])([H])[C@@]([H])(O[H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@]2([H])C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@]3([H])[C@]([H])(C([H])([H])C(=O)[C@]33C([H])([H])[C@]4([H])O[C@@]5(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]([H])(C([H])([H])[H])[C@]4([H])[C@@]3(O[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C8([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H76N2O8/c1-27-44-40(61-54(27)17-15-47(5,26-57)64-54)20-34-31-12-10-29-18-36-38(23-48(29,6)33(31)21-42(58)50(34,44)8)55-37-19-30-11-13-32-35(49(30,7)24-39(37)56-36)22-43(59)52(32)25-41-45(51(52,9)60)28(2)53(62-41)16-14-46(3,4)63-53/h20,27-33,35,40-42,44-45,57-58,60H,10-19,21-26H2,1-9H3/t27-,28-,29-,30-,31+,32+,33-,35-,40-,41-,42+,44-,45-,47-,48-,49-,50+,51-,52-,53-,54+/m0/s1
> <INCHI_KEY>
ZFHSBZLNCXETTI-ZHNRSNCKSA-N
> <FORMULA>
C54H76N2O8
> <MOLECULAR_WEIGHT>
881.208
> <EXACT_MASS>
880.560167415
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
140
> <JCHEM_AVERAGE_POLARIZABILITY>
104.82234537085199
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3'S,3''S,3'aS,4'S,4''S,5'R,5'''S,6''R,6'aS,7''R,8''R,9''S,10''R,12''S,15''R,18''S,24''S,25''S,29''R,32''S)-4',6''-dihydroxy-5'''-(hydroxymethyl)-3',3'',4',5,5,5''',7'',9'',24''-nonamethyl-3'a,4',6',6'a-tetrahydro-3'H-trispiro[oxolane-2,2'-cyclopenta[b]furan-5',28''-[11]oxa-[21,35]diazanonacyclo[18.15.0.0^{3,18}.0^{4,15}.0^{7,14}.0^{8,12}.0^{22,34}.0^{24,32}.0^{25,29}]pentatriacontane-10'',2'''-oxolane]-1''(35''),13'',20'',22''(34'')-tetraen-27''-one
> <ALOGPS_LOGP>
5.87
> <JCHEM_LOGP>
5.427303384333333
> <ALOGPS_LOGS>
-6.19
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.359028248746984
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.824767921205943
> <JCHEM_PKA_STRONGEST_BASIC>
1.5235460174215256
> <JCHEM_POLAR_SURFACE_AREA>
140.46
> <JCHEM_REFRACTIVITY>
241.21770000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.67e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3'S,3''S,3'aS,4'S,4''S,5'R,5'''S,6''R,6'aS,7''R,8''R,9''S,10''R,12''S,15''R,18''S,24''S,25''S,29''R,32''S)-4',6''-dihydroxy-5'''-(hydroxymethyl)-3',3'',4',5,5,5''',7'',9'',24''-nonamethyl-3',3'a,6',6'a-tetrahydrotrispiro[oxolane-2,2'-cyclopenta[b]furan-5',28''-[11]oxa-[21,35]diazanonacyclo[18.15.0.0^{3,18}.0^{4,15}.0^{7,14}.0^{8,12}.0^{22,34}.0^{24,32}.0^{25,29}]pentatriacontane-10'',2'''-oxolane]-1''(35''),13'',20'',22''(34'')-tetraen-27''-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0039217 (ritterazine X)
RDKit 3D
140152 0 0 0 0 0 0 0 0999 V2000
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63139 1 0
63140 1 0
M END
PDB for NP0039217 (ritterazine X)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 -9.255 7.160 -0.836 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.101 6.539 -1.609 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.960 5.036 -1.355 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.301 4.538 -2.648 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.899 4.083 -2.266 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.076 3.538 -0.843 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.653 2.117 -0.909 0.00 0.00 C+0 HETATM 8 O UNK 0 -7.785 1.844 -1.291 0.00 0.00 O+0 HETATM 9 C UNK 0 -5.678 1.066 -0.435 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.362 1.834 -0.492 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.758 3.263 -0.067 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.569 4.205 -0.282 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.332 3.713 0.479 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.969 2.265 0.103 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.696 1.803 0.825 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.387 0.348 0.599 0.00 0.00 C+0 HETATM 17 N UNK 0 0.862 -0.062 0.934 0.00 0.00 N+0 HETATM 18 C UNK 0 1.135 -1.381 0.776 0.00 0.00 C+0 HETATM 19 C UNK 0 0.182 -2.271 0.284 0.00 0.00 C+0 HETATM 20 N UNK 0 -1.071 -1.864 -0.039 0.00 0.00 N+0 HETATM 21 C UNK 0 -1.348 -0.547 0.127 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.727 -0.099 -0.282 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.155 1.270 0.311 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.498 1.075 1.809 0.00 0.00 C+0 HETATM 25 C UNK 0 0.466 -3.739 0.145 0.00 0.00 C+0 HETATM 26 C UNK 0 1.965 -4.071 0.170 0.00 0.00 C+0 HETATM 27 C UNK 0 2.180 -5.590 0.186 0.00 0.00 C+0 HETATM 28 C UNK 0 3.663 -5.938 0.117 0.00 0.00 C+0 HETATM 29 C UNK 0 4.468 -5.269 1.242 0.00 0.00 C+0 HETATM 30 C UNK 0 5.950 -5.541 1.176 0.00 0.00 C+0 HETATM 31 C UNK 0 6.662 -6.135 0.211 0.00 0.00 C+0 HETATM 32 C UNK 0 8.129 -6.039 0.437 0.00 0.00 C+0 HETATM 33 O UNK 0 8.691 -7.346 0.503 0.00 0.00 O+0 HETATM 34 C UNK 0 8.862 -7.680 1.882 0.00 0.00 C+0 HETATM 35 C UNK 0 9.910 -8.773 2.015 0.00 0.00 C+0 HETATM 36 C UNK 0 9.125 -10.003 1.614 0.00 0.00 C+0 HETATM 37 C UNK 0 7.732 -9.710 2.173 0.00 0.00 C+0 HETATM 38 C UNK 0 6.626 -10.108 1.195 0.00 0.00 C+0 HETATM 39 C UNK 0 7.522 -10.367 3.550 0.00 0.00 C+0 HETATM 40 O UNK 0 6.278 -9.958 4.120 0.00 0.00 O+0 HETATM 41 O UNK 0 7.657 -8.279 2.380 0.00 0.00 O+0 HETATM 42 C UNK 0 9.132 -6.354 2.595 0.00 0.00 C+0 HETATM 43 C UNK 0 10.611 -5.944 2.530 0.00 0.00 C+0 HETATM 44 C UNK 0 8.290 -5.341 1.797 0.00 0.00 C+0 HETATM 45 C UNK 0 6.838 -4.959 2.259 0.00 0.00 C+0 HETATM 46 C UNK 0 6.483 -5.490 3.660 0.00 0.00 C+0 HETATM 47 C UNK 0 6.623 -3.418 2.181 0.00 0.00 C+0 HETATM 48 O UNK 0 7.375 -2.743 3.190 0.00 0.00 O+0 HETATM 49 C UNK 0 5.138 -3.014 2.286 0.00 0.00 C+0 HETATM 50 C UNK 0 4.245 -3.726 1.236 0.00 0.00 C+0 HETATM 51 C UNK 0 2.719 -3.345 1.328 0.00 0.00 C+0 HETATM 52 C UNK 0 2.135 -3.711 2.717 0.00 0.00 C+0 HETATM 53 C UNK 0 2.540 -1.816 1.105 0.00 0.00 C+0 HETATM 54 C UNK 0 -7.045 4.565 -0.194 0.00 0.00 C+0 HETATM 55 C UNK 0 -7.852 4.038 0.997 0.00 0.00 C+0 HETATM 56 O UNK 0 -6.259 5.654 0.306 0.00 0.00 O+0 HETATM 57 O UNK 0 -7.273 5.614 -3.587 0.00 0.00 O+0 HETATM 58 C UNK 0 -8.232 6.580 -3.129 0.00 0.00 C+0 HETATM 59 C UNK 0 -7.955 7.921 -3.779 0.00 0.00 C+0 HETATM 60 C UNK 0 -8.615 7.737 -5.128 0.00 0.00 C+0 HETATM 61 C UNK 0 -9.841 6.885 -4.790 0.00 0.00 C+0 HETATM 62 C UNK 0 -11.076 7.751 -4.534 0.00 0.00 C+0 HETATM 63 C UNK 0 -10.134 5.850 -5.872 0.00 0.00 C+0 HETATM 64 O UNK 0 -9.542 6.194 -3.561 0.00 0.00 O+0 HETATM 65 H UNK 0 -9.082 7.081 0.242 0.00 0.00 H+0 HETATM 66 H UNK 0 -10.206 6.666 -1.057 0.00 0.00 H+0 HETATM 67 H UNK 0 -9.362 8.222 -1.079 0.00 0.00 H+0 HETATM 68 H UNK 0 -7.173 7.061 -1.345 0.00 0.00 H+0 HETATM 69 H UNK 0 -8.946 4.559 -1.281 0.00 0.00 H+0 HETATM 70 H UNK 0 -7.875 3.716 -3.091 0.00 0.00 H+0 HETATM 71 H UNK 0 -5.527 3.336 -2.976 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.216 4.939 -2.301 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.678 0.206 -1.109 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.968 0.766 0.574 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.061 1.874 -1.551 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.998 3.265 1.004 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.313 4.266 -1.346 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.810 5.220 0.048 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.488 4.375 0.248 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.506 3.797 1.558 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.734 2.272 -0.974 0.00 0.00 H+0 HETATM 82 H UNK 0 0.154 2.403 0.476 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.781 1.973 1.905 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.725 -0.044 -1.379 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.454 -0.873 -0.006 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.655 0.673 2.379 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.792 2.007 2.297 0.00 0.00 H+0 HETATM 88 H UNK 0 -4.317 0.361 1.941 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.061 -4.269 0.948 0.00 0.00 H+0 HETATM 90 H UNK 0 0.036 -4.093 -0.801 0.00 0.00 H+0 HETATM 91 H UNK 0 2.388 -3.699 -0.777 0.00 0.00 H+0 HETATM 92 H UNK 0 1.670 -6.044 -0.672 0.00 0.00 H+0 HETATM 93 H UNK 0 1.735 -6.036 1.083 0.00 0.00 H+0 HETATM 94 H UNK 0 4.047 -5.627 -0.864 0.00 0.00 H+0 HETATM 95 H UNK 0 3.776 -7.028 0.171 0.00 0.00 H+0 HETATM 96 H UNK 0 4.105 -5.687 2.188 0.00 0.00 H+0 HETATM 97 H UNK 0 6.258 -6.594 -0.680 0.00 0.00 H+0 HETATM 98 H UNK 0 8.611 -5.483 -0.374 0.00 0.00 H+0 HETATM 99 H UNK 0 10.783 -8.626 1.373 0.00 0.00 H+0 HETATM 100 H UNK 0 10.239 -8.877 3.056 0.00 0.00 H+0 HETATM 101 H UNK 0 9.564 -10.930 1.997 0.00 0.00 H+0 HETATM 102 H UNK 0 9.104 -10.082 0.520 0.00 0.00 H+0 HETATM 103 H UNK 0 5.640 -9.806 1.564 0.00 0.00 H+0 HETATM 104 H UNK 0 6.756 -9.601 0.232 0.00 0.00 H+0 HETATM 105 H UNK 0 6.619 -11.188 1.018 0.00 0.00 H+0 HETATM 106 H UNK 0 7.527 -11.459 3.481 0.00 0.00 H+0 HETATM 107 H UNK 0 8.306 -10.060 4.252 0.00 0.00 H+0 HETATM 108 H UNK 0 6.198 -9.008 3.903 0.00 0.00 H+0 HETATM 109 H UNK 0 8.856 -6.402 3.652 0.00 0.00 H+0 HETATM 110 H UNK 0 11.237 -6.638 3.099 0.00 0.00 H+0 HETATM 111 H UNK 0 10.981 -5.918 1.499 0.00 0.00 H+0 HETATM 112 H UNK 0 10.753 -4.949 2.966 0.00 0.00 H+0 HETATM 113 H UNK 0 8.863 -4.414 1.662 0.00 0.00 H+0 HETATM 114 H UNK 0 5.486 -5.179 3.985 0.00 0.00 H+0 HETATM 115 H UNK 0 6.481 -6.582 3.699 0.00 0.00 H+0 HETATM 116 H UNK 0 7.188 -5.124 4.414 0.00 0.00 H+0 HETATM 117 H UNK 0 7.001 -3.044 1.220 0.00 0.00 H+0 HETATM 118 H UNK 0 6.913 -2.850 4.039 0.00 0.00 H+0 HETATM 119 H UNK 0 5.075 -1.926 2.162 0.00 0.00 H+0 HETATM 120 H UNK 0 4.781 -3.207 3.302 0.00 0.00 H+0 HETATM 121 H UNK 0 4.598 -3.364 0.257 0.00 0.00 H+0 HETATM 122 H UNK 0 2.247 -4.773 2.950 0.00 0.00 H+0 HETATM 123 H UNK 0 1.068 -3.479 2.794 0.00 0.00 H+0 HETATM 124 H UNK 0 2.622 -3.146 3.518 0.00 0.00 H+0 HETATM 125 H UNK 0 3.172 -1.490 0.269 0.00 0.00 H+0 HETATM 126 H UNK 0 2.874 -1.262 1.991 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.457 4.839 1.437 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.532 3.227 0.724 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.190 3.682 1.794 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.845 6.260 0.792 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.888 8.148 -3.873 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.447 8.739 -3.242 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.931 7.194 -5.794 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.860 8.685 -5.616 0.00 0.00 H+0 HETATM 135 H UNK 0 -11.926 7.133 -4.222 0.00 0.00 H+0 HETATM 136 H UNK 0 -11.366 8.312 -5.428 0.00 0.00 H+0 HETATM 137 H UNK 0 -10.900 8.462 -3.720 0.00 0.00 H+0 HETATM 138 H UNK 0 -9.283 5.173 -6.006 0.00 0.00 H+0 HETATM 139 H UNK 0 -10.356 6.325 -6.833 0.00 0.00 H+0 HETATM 140 H UNK 0 -10.985 5.220 -5.589 0.00 0.00 H+0 CONECT 1 2 65 66 67 CONECT 2 58 3 1 68 CONECT 3 4 2 69 54 CONECT 4 3 57 70 5 CONECT 5 6 4 71 72 CONECT 6 11 7 5 54 CONECT 7 6 9 8 CONECT 8 7 CONECT 9 7 10 73 74 CONECT 10 11 9 23 75 CONECT 11 10 6 76 12 CONECT 12 13 11 77 78 CONECT 13 14 12 79 80 CONECT 14 15 23 13 81 CONECT 15 16 14 82 83 CONECT 16 21 15 17 CONECT 17 18 16 CONECT 18 19 17 53 CONECT 19 18 25 20 CONECT 20 21 19 CONECT 21 16 22 20 CONECT 22 21 23 84 85 CONECT 23 22 14 10 24 CONECT 24 23 86 87 88 CONECT 25 19 26 89 90 CONECT 26 27 91 25 51 CONECT 27 26 28 92 93 CONECT 28 27 29 94 95 CONECT 29 28 96 50 30 CONECT 30 29 45 31 CONECT 31 30 32 97 CONECT 32 31 44 33 98 CONECT 33 32 34 CONECT 34 41 35 33 42 CONECT 35 34 36 99 100 CONECT 36 37 35 101 102 CONECT 37 36 41 38 39 CONECT 38 37 103 104 105 CONECT 39 37 40 106 107 CONECT 40 39 108 CONECT 41 37 34 CONECT 42 34 44 43 109 CONECT 43 42 110 111 112 CONECT 44 45 32 42 113 CONECT 45 47 30 44 46 CONECT 46 45 114 115 116 CONECT 47 45 49 48 117 CONECT 48 47 118 CONECT 49 50 47 119 120 CONECT 50 121 29 49 51 CONECT 51 52 53 26 50 CONECT 52 51 122 123 124 CONECT 53 18 51 125 126 CONECT 54 56 55 3 6 CONECT 55 54 127 128 129 CONECT 56 54 130 CONECT 57 4 58 CONECT 58 57 2 59 64 CONECT 59 60 58 131 132 CONECT 60 61 59 133 134 CONECT 61 64 60 62 63 CONECT 62 61 135 136 137 CONECT 63 61 138 139 140 CONECT 64 61 58 CONECT 65 1 CONECT 66 1 CONECT 67 1 CONECT 68 2 CONECT 69 3 CONECT 70 4 CONECT 71 5 CONECT 72 5 CONECT 73 9 CONECT 74 9 CONECT 75 10 CONECT 76 11 CONECT 77 12 CONECT 78 12 CONECT 79 13 CONECT 80 13 CONECT 81 14 CONECT 82 15 CONECT 83 15 CONECT 84 22 CONECT 85 22 CONECT 86 24 CONECT 87 24 CONECT 88 24 CONECT 89 25 CONECT 90 25 CONECT 91 26 CONECT 92 27 CONECT 93 27 CONECT 94 28 CONECT 95 28 CONECT 96 29 CONECT 97 31 CONECT 98 32 CONECT 99 35 CONECT 100 35 CONECT 101 36 CONECT 102 36 CONECT 103 38 CONECT 104 38 CONECT 105 38 CONECT 106 39 CONECT 107 39 CONECT 108 40 CONECT 109 42 CONECT 110 43 CONECT 111 43 CONECT 112 43 CONECT 113 44 CONECT 114 46 CONECT 115 46 CONECT 116 46 CONECT 117 47 CONECT 118 48 CONECT 119 49 CONECT 120 49 CONECT 121 50 CONECT 122 52 CONECT 123 52 CONECT 124 52 CONECT 125 53 CONECT 126 53 CONECT 127 55 CONECT 128 55 CONECT 129 55 CONECT 130 56 CONECT 131 59 CONECT 132 59 CONECT 133 60 CONECT 134 60 CONECT 135 62 CONECT 136 62 CONECT 137 62 CONECT 138 63 CONECT 139 63 CONECT 140 63 MASTER 0 0 0 0 0 0 0 0 140 0 304 0 END SMILES for NP0039217 (ritterazine X)[H]OC([H])([H])[C@]1(O[C@]2(O[C@@]3([H])C([H])=C4[C@]5([H])C([H])([H])C([H])([H])[C@@]6([H])C([H])([H])C7=NC8=C(N=C7C([H])([H])[C@]6(C([H])([H])[H])[C@@]5([H])C([H])([H])[C@@]([H])(O[H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@]2([H])C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@]3([H])[C@]([H])(C([H])([H])C(=O)[C@]33C([H])([H])[C@]4([H])O[C@@]5(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]([H])(C([H])([H])[H])[C@]4([H])[C@@]3(O[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C8([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H] INCHI for NP0039217 (ritterazine X)InChI=1S/C54H76N2O8/c1-27-44-40(61-54(27)17-15-47(5,26-57)64-54)20-34-31-12-10-29-18-36-38(23-48(29,6)33(31)21-42(58)50(34,44)8)55-37-19-30-11-13-32-35(49(30,7)24-39(37)56-36)22-43(59)52(32)25-41-45(51(52,9)60)28(2)53(62-41)16-14-46(3,4)63-53/h20,27-33,35,40-42,44-45,57-58,60H,10-19,21-26H2,1-9H3/t27-,28-,29-,30-,31+,32+,33-,35-,40-,41-,42+,44-,45-,47-,48-,49-,50+,51-,52-,53-,54+/m0/s1 3D Structure for NP0039217 (ritterazine X) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H76N2O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 881.2080 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 880.56017 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3'S,3''S,3'aS,4'S,4''S,5'R,5'''S,6''R,6'aS,7''R,8''R,9''S,10''R,12''S,15''R,18''S,24''S,25''S,29''R,32''S)-4',6''-dihydroxy-5'''-(hydroxymethyl)-3',3'',4',5,5,5''',7'',9'',24''-nonamethyl-3'a,4',6',6'a-tetrahydro-3'H-trispiro[oxolane-2,2'-cyclopenta[b]furan-5',28''-[11]oxa-[21,35]diazanonacyclo[18.15.0.0^{3,18}.0^{4,15}.0^{7,14}.0^{8,12}.0^{22,34}.0^{24,32}.0^{25,29}]pentatriacontane-10'',2'''-oxolane]-1''(35''),13'',20'',22''(34'')-tetraen-27''-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3'S,3''S,3'aS,4'S,4''S,5'R,5'''S,6''R,6'aS,7''R,8''R,9''S,10''R,12''S,15''R,18''S,24''S,25''S,29''R,32''S)-4',6''-dihydroxy-5'''-(hydroxymethyl)-3',3'',4',5,5,5''',7'',9'',24''-nonamethyl-3',3'a,6',6'a-tetrahydrotrispiro[oxolane-2,2'-cyclopenta[b]furan-5',28''-[11]oxa-[21,35]diazanonacyclo[18.15.0.0^{3,18}.0^{4,15}.0^{7,14}.0^{8,12}.0^{22,34}.0^{24,32}.0^{25,29}]pentatriacontane-10'',2'''-oxolane]-1''(35''),13'',20'',22''(34'')-tetraen-27''-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@]1(O[C@]2(O[C@@]3([H])C([H])=C4[C@]5([H])C([H])([H])C([H])([H])[C@@]6([H])C([H])([H])C7=NC8=C(N=C7C([H])([H])[C@]6(C([H])([H])[H])[C@@]5([H])C([H])([H])[C@@]([H])(O[H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@]2([H])C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@]3([H])[C@]([H])(C([H])([H])C(=O)[C@]33C([H])([H])[C@]4([H])O[C@@]5(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]([H])(C([H])([H])[H])[C@]4([H])[C@@]3(O[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C8([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H76N2O8/c1-27-44-40(61-54(27)17-15-47(5,26-57)64-54)20-34-31-12-10-29-18-36-38(23-48(29,6)33(31)21-42(58)50(34,44)8)55-37-19-30-11-13-32-35(49(30,7)24-39(37)56-36)22-43(59)52(32)25-41-45(51(52,9)60)28(2)53(62-41)16-14-46(3,4)63-53/h20,27-33,35,40-42,44-45,57-58,60H,10-19,21-26H2,1-9H3/t27-,28-,29-,30-,31+,32+,33-,35-,40-,41-,42+,44-,45-,47-,48-,49-,50+,51-,52-,53-,54+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZFHSBZLNCXETTI-ZHNRSNCKSA-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 prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Fatty Acyls | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Eicosanoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Prostaglandins and related compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 8804863 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10629501 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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