Showing NP-Card for ritterazine U (NP0039215)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 21:42:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:12:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0039215 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | ritterazine U | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2R,2''R,3'S,3''S,3''aS,4'S,4''S,5S,6''aS,7'R,8'R,9'S,12'S,14'R,15'R,18'S,24'S,25'S,28'R,29'R,32'S)-4'',5,14'-trihydroxy-3',3'',4'',5,5''',5''',7',9',24'-nonamethyl-3''a,4'',6'',6''a-tetrahydro-3''H-trispiro[oxane-2,10'-[11]oxa-[21,35]diazanonacyclo[18.15.0.0³,¹⁸.0⁴,¹⁵.0⁷,¹⁴.0⁸,¹².0²²,³⁴.0²⁴,³².0²⁵,²⁹]Pentatriacontane-28',5''-cyclopenta[b]furan-2'',2'''-oxolane]-1'(35'),20',22'(34')-triene-6',27'-dione 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 U is found in Ritterella tokioka. It was first documented in 1997 (Fukuzawa, S., et al.). Based on a literature review a significant number of articles have been published on (2R,2''R,3'S,3''S,3''aS,4'S,4''S,5S,6''aS,7'R,8'R,9'S,12'S,14'R,15'R,18'S,24'S,25'S,28'R,29'R,32'S)-4'',5,14'-trihydroxy-3',3'',4'',5,5''',5''',7',9',24'-nonamethyl-3''a,4'',6'',6''a-tetrahydro-3''H-trispiro[oxane-2,10'-[11]oxa-[21,35]diazanonacyclo[18.15.0.0³,¹⁸.0⁴,¹⁵.0⁷,¹⁴.0⁸,¹².0²²,³⁴.0²⁴,³².0²⁵,²⁹]Pentatriacontane-28',5''-cyclopenta[b]furan-2'',2'''-oxolane]-1'(35'),20',22'(34')-triene-6',27'-dione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0039215 (ritterazine U)
Mrv1652306202123423D
141153 0 0 0 0 999 V2000
-5.5324 10.9947 -1.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6272 10.0612 -0.8002 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6211 8.6682 -1.4346 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3716 8.6747 -2.3245 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5261 7.4577 -1.9371 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5151 6.4899 -1.2768 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2169 5.6793 -2.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9715 6.1571 -3.2129 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8773 4.2090 -2.3200 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6077 4.2321 -1.4749 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8819 5.3436 -0.4422 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6058 5.6307 0.3543 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0797 4.3563 1.0263 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8576 3.2246 0.0064 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2738 1.9743 0.6787 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1742 0.7986 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6070 -0.2313 0.1553 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6681 -1.3147 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0309 -1.3631 -1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8220 -0.3389 -2.2689 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8906 0.7407 -1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7327 1.8924 -1.9352 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1384 2.8985 -0.8260 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2513 2.2562 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0021 -2.5762 -2.7485 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1595 -3.5310 -2.4328 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0344 -4.8209 -3.2535 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2244 -5.7470 -3.0197 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4178 -6.0740 -1.5288 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5480 -4.7561 -0.6955 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9035 -5.0122 0.7902 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9542 -6.0982 1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7978 -5.9891 1.9063 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7794 -7.3811 0.2189 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5306 -8.0936 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0290 -8.3055 0.1568 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9342 -8.9531 -1.2401 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7677 -8.2962 -1.9884 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6540 -6.9540 -1.2696 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8212 -6.1898 -1.6361 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7397 -10.3521 -1.0427 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4692 -10.6757 0.1555 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9859 -12.0193 0.7106 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3852 -13.1774 -0.2051 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8751 -13.1166 -0.5569 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2406 -14.1870 -1.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6282 -13.3882 0.6344 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2411 -11.7147 -1.0661 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8762 -10.7175 -0.1025 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1394 -9.5068 1.1052 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1508 -9.2801 2.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3104 -3.8018 -0.9027 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0216 -4.4155 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5770 -2.4315 -0.2164 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4680 7.4348 -0.5065 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8350 6.8373 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8915 7.7657 0.7590 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6541 9.8891 -2.0861 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1511 10.4620 -0.8698 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8229 11.9426 -0.8192 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3723 11.9188 -0.3900 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3301 10.7381 0.5797 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5483 11.1825 2.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0327 9.9436 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4304 9.8733 0.2289 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5608 11.9958 -1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5604 10.6163 -1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1951 11.0896 -2.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9973 10.0350 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5013 8.5175 -2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6374 8.6420 -3.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7261 7.7629 -1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0439 7.0321 -2.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6921 3.8170 -3.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6418 4.9910 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8179 6.0175 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7870 6.3904 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7787 4.0373 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1335 4.5878 1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0936 3.5876 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7272 2.2064 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8839 1.6791 1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6277 1.4995 -2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1437 2.4078 -2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9312 1.3133 0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5736 2.9057 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1352 2.0161 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9640 -3.0942 -2.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0763 -2.2488 -3.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0813 -3.0287 -2.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1032 -5.3464 -3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9826 -4.5757 -4.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1213 -5.2685 -3.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0706 -6.6710 -3.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5238 -6.6216 -1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4156 -4.2172 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2910 -4.0881 1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0247 -5.3075 1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6170 -7.5009 0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6404 -8.2667 1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3426 -9.0576 0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9418 -7.6958 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8709 -8.8075 -1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8520 -8.8929 -1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0184 -8.1900 -3.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8842 -6.1458 -2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8952 -12.0212 0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4221 -12.1924 1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 -13.1364 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1481 -14.1212 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7017 -14.0460 -2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3161 -14.1729 -1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0127 -15.1878 -1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7215 -12.5409 1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7721 -11.4908 -2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3258 -11.6326 -1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1780 -9.7204 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8239 -8.4618 2.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1405 -9.0198 1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2558 -10.1765 2.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8537 -3.7766 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1099 -4.5473 0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2194 -5.3910 -0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5008 -2.5335 0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6025 -2.1048 -0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4292 7.5583 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7313 5.9519 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4158 6.5594 -1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1574 8.4028 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9533 12.4536 -1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4192 12.4532 -0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7389 11.7315 -1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0436 12.8633 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5879 10.3160 2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7492 11.8487 2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5061 11.7020 2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8384 10.5555 0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0502 9.0673 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0979 9.5588 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
52 30 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
20 19 2 0 0 0 0
52 53 1 1 0 0 0
21 16 2 0 0 0 0
26 92 1 6 0 0 0
42 43 1 0 0 0 0
30 98 1 6 0 0 0
10 11 1 0 0 0 0
49 48 1 0 0 0 0
48 45 1 0 0 0 0
60 61 1 0 0 0 0
21 22 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
16 15 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
4 58 1 0 0 0 0
59 58 1 6 0 0 0
59 2 1 0 0 0 0
2 3 1 0 0 0 0
61 62 1 0 0 0 0
7 8 2 0 0 0 0
62 65 1 0 0 0 0
55 57 1 1 0 0 0
65 59 1 0 0 0 0
11 77 1 1 0 0 0
6 5 1 0 0 0 0
62 63 1 1 0 0 0
23 10 1 0 0 0 0
62 64 1 0 0 0 0
14 13 1 0 0 0 0
2 1 1 0 0 0 0
13 12 1 0 0 0 0
4 71 1 6 0 0 0
12 11 1 0 0 0 0
3 70 1 6 0 0 0
45 44 1 0 0 0 0
55 56 1 0 0 0 0
23 24 1 1 0 0 0
29 97 1 1 0 0 0
30 29 1 0 0 0 0
44 43 1 0 0 0 0
14 82 1 6 0 0 0
59 60 1 0 0 0 0
10 76 1 6 0 0 0
30 31 1 0 0 0 0
29 39 1 0 0 0 0
34 32 1 0 0 0 0
32 31 1 0 0 0 0
34 39 1 0 0 0 0
18 19 1 0 0 0 0
5 4 1 0 0 0 0
3 55 1 0 0 0 0
39 38 1 0 0 0 0
38 37 1 0 0 0 0
36 34 1 0 0 0 0
36 37 1 0 0 0 0
55 6 1 0 0 0 0
18 54 1 0 0 0 0
19 25 1 0 0 0 0
37 41 1 0 0 0 0
42 41 1 6 0 0 0
42 50 1 0 0 0 0
50 36 1 0 0 0 0
25 26 1 0 0 0 0
45 46 1 0 0 0 0
52 54 1 0 0 0 0
45 47 1 1 0 0 0
52 26 1 0 0 0 0
34 35 1 1 0 0 0
18 17 2 0 0 0 0
50 51 1 0 0 0 0
17 16 1 0 0 0 0
36104 1 6 0 0 0
42 49 1 0 0 0 0
39 40 1 6 0 0 0
21 20 1 0 0 0 0
32 33 2 0 0 0 0
48117 1 0 0 0 0
48118 1 0 0 0 0
44111 1 0 0 0 0
44112 1 0 0 0 0
43109 1 0 0 0 0
43110 1 0 0 0 0
60132 1 0 0 0 0
60133 1 0 0 0 0
61134 1 0 0 0 0
61135 1 0 0 0 0
5 72 1 0 0 0 0
5 73 1 0 0 0 0
15 83 1 0 0 0 0
15 84 1 0 0 0 0
22 85 1 0 0 0 0
22 86 1 0 0 0 0
13 80 1 0 0 0 0
13 81 1 0 0 0 0
12 78 1 0 0 0 0
12 79 1 0 0 0 0
24 87 1 0 0 0 0
24 88 1 0 0 0 0
24 89 1 0 0 0 0
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25 91 1 0 0 0 0
54126 1 0 0 0 0
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27 93 1 0 0 0 0
27 94 1 0 0 0 0
28 95 1 0 0 0 0
28 96 1 0 0 0 0
53123 1 0 0 0 0
53124 1 0 0 0 0
53125 1 0 0 0 0
9 74 1 0 0 0 0
9 75 1 0 0 0 0
2 69 1 1 0 0 0
57131 1 0 0 0 0
63136 1 0 0 0 0
63137 1 0 0 0 0
63138 1 0 0 0 0
64139 1 0 0 0 0
64140 1 0 0 0 0
64141 1 0 0 0 0
1 66 1 0 0 0 0
1 67 1 0 0 0 0
1 68 1 0 0 0 0
56128 1 0 0 0 0
56129 1 0 0 0 0
56130 1 0 0 0 0
31 99 1 0 0 0 0
31100 1 0 0 0 0
38106 1 0 0 0 0
38107 1 0 0 0 0
37105 1 6 0 0 0
50119 1 1 0 0 0
46113 1 0 0 0 0
46114 1 0 0 0 0
46115 1 0 0 0 0
47116 1 0 0 0 0
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35102 1 0 0 0 0
35103 1 0 0 0 0
51120 1 0 0 0 0
51121 1 0 0 0 0
51122 1 0 0 0 0
40108 1 0 0 0 0
M END
3D MOL for NP0039215 (ritterazine U)
RDKit 3D
141153 0 0 0 0 0 0 0 0999 V2000
-5.5324 10.9947 -1.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6272 10.0612 -0.8002 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6211 8.6682 -1.4346 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3716 8.6747 -2.3245 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5261 7.4577 -1.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5151 6.4899 -1.2768 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2169 5.6793 -2.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9715 6.1571 -3.2129 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8773 4.2090 -2.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6077 4.2321 -1.4749 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8819 5.3436 -0.4422 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6058 5.6307 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0797 4.3563 1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8576 3.2246 0.0064 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2738 1.9743 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1742 0.7986 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6070 -0.2313 0.1553 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6681 -1.3147 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0309 -1.3631 -1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8220 -0.3389 -2.2689 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8906 0.7407 -1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7327 1.8924 -1.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1384 2.8985 -0.8260 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2513 2.2562 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0021 -2.5762 -2.7485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1595 -3.5310 -2.4328 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0344 -4.8209 -3.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2244 -5.7470 -3.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4178 -6.0740 -1.5288 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5480 -4.7561 -0.6955 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9035 -5.0122 0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9542 -6.0982 1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7978 -5.9891 1.9063 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7794 -7.3811 0.2189 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5306 -8.0936 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0290 -8.3055 0.1568 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9342 -8.9531 -1.2401 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7677 -8.2962 -1.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6540 -6.9540 -1.2696 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8212 -6.1898 -1.6361 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7397 -10.3521 -1.0427 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4692 -10.6757 0.1555 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9859 -12.0193 0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3852 -13.1774 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8751 -13.1166 -0.5569 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2406 -14.1870 -1.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6282 -13.3882 0.6344 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2411 -11.7147 -1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8762 -10.7175 -0.1025 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1394 -9.5068 1.1052 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1508 -9.2801 2.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3104 -3.8018 -0.9027 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0216 -4.4155 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5770 -2.4315 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2910 -4.0881 1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0247 -5.3075 1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6170 -7.5009 0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6404 -8.2667 1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3426 -9.0576 0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9418 -7.6958 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8709 -8.8075 -1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8520 -8.8929 -1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0184 -8.1900 -3.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8952 -12.0212 0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.7017 -14.0460 -2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0502 9.0673 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0979 9.5588 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
52 30 1 0
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16 15 1 0
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51122 1 0
40108 1 0
M END
3D SDF for NP0039215 (ritterazine U)
Mrv1652306202123423D
141153 0 0 0 0 999 V2000
-5.5324 10.9947 -1.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6272 10.0612 -0.8002 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6211 8.6682 -1.4346 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3716 8.6747 -2.3245 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5261 7.4577 -1.9371 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5151 6.4899 -1.2768 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2169 5.6793 -2.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9715 6.1571 -3.2129 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8773 4.2090 -2.3200 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6077 4.2321 -1.4749 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8819 5.3436 -0.4422 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6058 5.6307 0.3543 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0797 4.3563 1.0263 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8576 3.2246 0.0064 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2738 1.9743 0.6787 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1742 0.7986 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6070 -0.2313 0.1553 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0309 -1.3631 -1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8220 -0.3389 -2.2689 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7327 1.8924 -1.9352 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1384 2.8985 -0.8260 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2513 2.2562 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0021 -2.5762 -2.7485 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.4178 -6.0740 -1.5288 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.9035 -5.0122 0.7902 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9542 -6.0982 1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7978 -5.9891 1.9063 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.3852 -13.1774 -0.2051 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8751 -13.1166 -0.5569 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2406 -14.1870 -1.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.2411 -11.7147 -1.0661 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.1394 -9.5068 1.1052 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.3104 -3.8018 -0.9027 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.3301 10.7381 0.5797 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.0327 9.9436 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5608 11.9958 -1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4156 -4.2172 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2910 -4.0881 1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0247 -5.3075 1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6404 -8.2667 1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3426 -9.0576 0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9418 -7.6958 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
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36104 1 6 0 0 0
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21 20 1 0 0 0 0
32 33 2 0 0 0 0
48117 1 0 0 0 0
48118 1 0 0 0 0
44111 1 0 0 0 0
44112 1 0 0 0 0
43109 1 0 0 0 0
43110 1 0 0 0 0
60132 1 0 0 0 0
60133 1 0 0 0 0
61134 1 0 0 0 0
61135 1 0 0 0 0
5 72 1 0 0 0 0
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63136 1 0 0 0 0
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64139 1 0 0 0 0
64140 1 0 0 0 0
64141 1 0 0 0 0
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56128 1 0 0 0 0
56129 1 0 0 0 0
56130 1 0 0 0 0
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31100 1 0 0 0 0
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51121 1 0 0 0 0
51122 1 0 0 0 0
40108 1 0 0 0 0
M END
> <DATABASE_ID>
NP0039215
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1(C([H])([H])[H])[C@]2([H])[C@@]([H])(O[C@]3(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]2([H])C([H])([H])[H])C([H])([H])[C@]11C(=O)C([H])([H])[C@@]2([H])[C@@]1([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@]3([H])C([H])([H])C(=O)[C@]3(C([H])([H])[H])[C@]5([H])[C@@]([H])(O[C@@]6(OC([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]5([H])C([H])([H])[H])C([H])([H])[C@@]43O[H])C([H])([H])[C@]21C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H76N2O9/c1-27-43-40(63-53(27)17-15-46(5,59)26-62-53)25-52(61)32-13-11-30-19-36-38(23-48(30,7)34(32)20-41(57)49(43,52)8)56-35-18-29-10-12-31-33(47(29,6)22-37(35)55-36)21-42(58)51(31)24-39-44(50(51,9)60)28(2)54(64-39)16-14-45(3,4)65-54/h27-34,39-40,43-44,59-61H,10-26H2,1-9H3/t27-,28-,29-,30-,31+,32+,33-,34-,39-,40-,43-,44-,46-,47-,48-,49+,50-,51-,52+,53+,54+/m0/s1
> <INCHI_KEY>
XCBOGMXPSZYSDQ-CZDBGKGPSA-N
> <FORMULA>
C54H76N2O9
> <MOLECULAR_WEIGHT>
897.207
> <EXACT_MASS>
896.555082035
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
141
> <JCHEM_AVERAGE_POLARIZABILITY>
105.90261110140861
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,2''R,3'S,3''S,3''aS,4'S,4''S,5S,6''aS,7'R,8'R,9'S,12'S,14'R,15'R,18'S,24'S,25'S,28'R,29'R,32'S)-4'',5,14'-trihydroxy-3',3'',4'',5,5''',5''',7',9',24'-nonamethyl-3''a,4'',6'',6''a-tetrahydro-3''H-trispiro[oxane-2,10'-[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-28',5''-cyclopenta[b]furan-2'',2'''-oxolane]-1'(35'),20',22'(34')-triene-6',27'-dione
> <ALOGPS_LOGP>
5.60
> <JCHEM_LOGP>
5.086363070333334
> <ALOGPS_LOGS>
-5.96
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.085728603718724
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.58383666219418
> <JCHEM_PKA_STRONGEST_BASIC>
1.5235320957661413
> <JCHEM_POLAR_SURFACE_AREA>
157.53
> <JCHEM_REFRACTIVITY>
241.10690000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.81e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,2''R,3'S,3''S,3''aS,4'S,4''S,5S,6''aS,7'R,8'R,9'S,12'S,14'R,15'R,18'S,24'S,25'S,28'R,29'R,32'S)-4'',5,14'-trihydroxy-3',3'',4'',5,5''',5''',7',9',24'-nonamethyl-3'',3''a,6'',6''a-tetrahydrotrispiro[oxane-2,10'-[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-28',5''-cyclopenta[b]furan-2'',2'''-oxolane]-1'(35'),20',22'(34')-triene-6',27'-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0039215 (ritterazine U)
RDKit 3D
141153 0 0 0 0 0 0 0 0999 V2000
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51122 1 0
40108 1 0
M END
PDB for NP0039215 (ritterazine U)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -5.532 10.995 -1.611 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.627 10.061 -0.800 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.621 8.668 -1.435 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.372 8.675 -2.325 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.526 7.458 -1.937 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.515 6.490 -1.277 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.217 5.679 -2.374 0.00 0.00 C+0 HETATM 8 O UNK 0 -4.971 6.157 -3.213 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.877 4.209 -2.320 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.608 4.232 -1.475 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.882 5.344 -0.442 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.606 5.631 0.354 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.080 4.356 1.026 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.858 3.225 0.006 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.274 1.974 0.679 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.174 0.799 -0.255 0.00 0.00 C+0 HETATM 17 N UNK 0 0.607 -0.231 0.155 0.00 0.00 N+0 HETATM 18 C UNK 0 0.668 -1.315 -0.658 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.031 -1.363 -1.863 0.00 0.00 C+0 HETATM 20 N UNK 0 -0.822 -0.339 -2.269 0.00 0.00 N+0 HETATM 21 C UNK 0 -0.891 0.741 -1.451 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.733 1.892 -1.935 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.138 2.898 -0.826 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.251 2.256 0.041 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.002 -2.576 -2.749 0.00 0.00 C+0 HETATM 26 C UNK 0 1.159 -3.531 -2.433 0.00 0.00 C+0 HETATM 27 C UNK 0 1.034 -4.821 -3.253 0.00 0.00 C+0 HETATM 28 C UNK 0 2.224 -5.747 -3.020 0.00 0.00 C+0 HETATM 29 C UNK 0 2.418 -6.074 -1.529 0.00 0.00 C+0 HETATM 30 C UNK 0 2.548 -4.756 -0.696 0.00 0.00 C+0 HETATM 31 C UNK 0 2.904 -5.012 0.790 0.00 0.00 C+0 HETATM 32 C UNK 0 3.954 -6.098 1.017 0.00 0.00 C+0 HETATM 33 O UNK 0 4.798 -5.989 1.906 0.00 0.00 O+0 HETATM 34 C UNK 0 3.779 -7.381 0.219 0.00 0.00 C+0 HETATM 35 C UNK 0 2.531 -8.094 0.787 0.00 0.00 C+0 HETATM 36 C UNK 0 5.029 -8.306 0.157 0.00 0.00 C+0 HETATM 37 C UNK 0 4.934 -8.953 -1.240 0.00 0.00 C+0 HETATM 38 C UNK 0 3.768 -8.296 -1.988 0.00 0.00 C+0 HETATM 39 C UNK 0 3.654 -6.954 -1.270 0.00 0.00 C+0 HETATM 40 O UNK 0 4.821 -6.190 -1.636 0.00 0.00 O+0 HETATM 41 O UNK 0 4.740 -10.352 -1.043 0.00 0.00 O+0 HETATM 42 C UNK 0 5.469 -10.676 0.156 0.00 0.00 C+0 HETATM 43 C UNK 0 4.986 -12.019 0.711 0.00 0.00 C+0 HETATM 44 C UNK 0 5.385 -13.177 -0.205 0.00 0.00 C+0 HETATM 45 C UNK 0 6.875 -13.117 -0.557 0.00 0.00 C+0 HETATM 46 C UNK 0 7.241 -14.187 -1.580 0.00 0.00 C+0 HETATM 47 O UNK 0 7.628 -13.388 0.634 0.00 0.00 O+0 HETATM 48 C UNK 0 7.241 -11.715 -1.066 0.00 0.00 C+0 HETATM 49 O UNK 0 6.876 -10.717 -0.103 0.00 0.00 O+0 HETATM 50 C UNK 0 5.139 -9.507 1.105 0.00 0.00 C+0 HETATM 51 C UNK 0 6.151 -9.280 2.224 0.00 0.00 C+0 HETATM 52 C UNK 0 1.310 -3.802 -0.903 0.00 0.00 C+0 HETATM 53 C UNK 0 0.022 -4.415 -0.296 0.00 0.00 C+0 HETATM 54 C UNK 0 1.577 -2.432 -0.216 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.468 7.435 -0.506 0.00 0.00 C+0 HETATM 56 C UNK 0 -5.835 6.837 -0.159 0.00 0.00 C+0 HETATM 57 O UNK 0 -3.892 7.766 0.759 0.00 0.00 O+0 HETATM 58 O UNK 0 -2.654 9.889 -2.086 0.00 0.00 O+0 HETATM 59 C UNK 0 -3.151 10.462 -0.870 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.823 11.943 -0.819 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.372 11.919 -0.390 0.00 0.00 C+0 HETATM 62 C UNK 0 -1.330 10.738 0.580 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.548 11.182 2.027 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.033 9.944 0.460 0.00 0.00 C+0 HETATM 65 O UNK 0 -2.430 9.873 0.229 0.00 0.00 O+0 HETATM 66 H UNK 0 -5.561 11.996 -1.170 0.00 0.00 H+0 HETATM 67 H UNK 0 -6.560 10.616 -1.624 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.195 11.090 -2.649 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.997 10.035 0.231 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.501 8.518 -2.073 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.637 8.642 -3.387 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.726 7.763 -1.256 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.044 7.032 -2.825 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.692 3.817 -3.323 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.711 3.686 -1.847 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.793 4.582 -2.130 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.642 4.991 0.266 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.818 6.018 -0.302 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.787 6.390 1.121 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.779 4.037 1.808 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.134 4.588 1.531 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.094 3.588 -0.700 0.00 0.00 H+0 HETATM 83 H UNK 0 0.727 2.206 1.063 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.884 1.679 1.541 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.628 1.500 -2.434 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.144 2.408 -2.705 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.931 1.313 0.495 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.574 2.906 0.858 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.135 2.016 -0.559 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.964 -3.094 -2.652 0.00 0.00 H+0 HETATM 91 H UNK 0 0.076 -2.249 -3.793 0.00 0.00 H+0 HETATM 92 H UNK 0 2.081 -3.029 -2.767 0.00 0.00 H+0 HETATM 93 H UNK 0 0.103 -5.346 -3.012 0.00 0.00 H+0 HETATM 94 H UNK 0 0.983 -4.576 -4.322 0.00 0.00 H+0 HETATM 95 H UNK 0 3.121 -5.269 -3.430 0.00 0.00 H+0 HETATM 96 H UNK 0 2.071 -6.671 -3.589 0.00 0.00 H+0 HETATM 97 H UNK 0 1.524 -6.622 -1.216 0.00 0.00 H+0 HETATM 98 H UNK 0 3.416 -4.217 -1.108 0.00 0.00 H+0 HETATM 99 H UNK 0 3.291 -4.088 1.235 0.00 0.00 H+0 HETATM 100 H UNK 0 2.025 -5.308 1.369 0.00 0.00 H+0 HETATM 101 H UNK 0 1.617 -7.501 0.687 0.00 0.00 H+0 HETATM 102 H UNK 0 2.640 -8.267 1.864 0.00 0.00 H+0 HETATM 103 H UNK 0 2.343 -9.058 0.305 0.00 0.00 H+0 HETATM 104 H UNK 0 5.942 -7.696 0.199 0.00 0.00 H+0 HETATM 105 H UNK 0 5.871 -8.807 -1.794 0.00 0.00 H+0 HETATM 106 H UNK 0 2.852 -8.893 -1.920 0.00 0.00 H+0 HETATM 107 H UNK 0 4.018 -8.190 -3.049 0.00 0.00 H+0 HETATM 108 H UNK 0 4.884 -6.146 -2.607 0.00 0.00 H+0 HETATM 109 H UNK 0 3.895 -12.021 0.823 0.00 0.00 H+0 HETATM 110 H UNK 0 5.422 -12.192 1.702 0.00 0.00 H+0 HETATM 111 H UNK 0 4.781 -13.136 -1.120 0.00 0.00 H+0 HETATM 112 H UNK 0 5.148 -14.121 0.301 0.00 0.00 H+0 HETATM 113 H UNK 0 6.702 -14.046 -2.523 0.00 0.00 H+0 HETATM 114 H UNK 0 8.316 -14.173 -1.791 0.00 0.00 H+0 HETATM 115 H UNK 0 7.013 -15.188 -1.196 0.00 0.00 H+0 HETATM 116 H UNK 0 7.721 -12.541 1.110 0.00 0.00 H+0 HETATM 117 H UNK 0 6.772 -11.491 -2.031 0.00 0.00 H+0 HETATM 118 H UNK 0 8.326 -11.633 -1.196 0.00 0.00 H+0 HETATM 119 H UNK 0 4.178 -9.720 1.577 0.00 0.00 H+0 HETATM 120 H UNK 0 5.824 -8.462 2.873 0.00 0.00 H+0 HETATM 121 H UNK 0 7.141 -9.020 1.834 0.00 0.00 H+0 HETATM 122 H UNK 0 6.256 -10.177 2.843 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.854 -3.777 -0.449 0.00 0.00 H+0 HETATM 124 H UNK 0 0.110 -4.547 0.787 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.219 -5.391 -0.725 0.00 0.00 H+0 HETATM 126 H UNK 0 1.501 -2.534 0.873 0.00 0.00 H+0 HETATM 127 H UNK 0 2.603 -2.105 -0.434 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.429 7.558 0.416 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.731 5.952 0.478 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.416 6.559 -1.042 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.157 8.403 0.626 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.953 12.454 -1.778 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.419 12.453 -0.055 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.739 11.732 -1.266 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.044 12.863 0.054 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.588 10.316 2.697 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.749 11.849 2.368 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.506 11.702 2.142 0.00 0.00 H+0 HETATM 139 H UNK 0 0.838 10.556 0.715 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.050 9.067 1.118 0.00 0.00 H+0 HETATM 141 H UNK 0 0.098 9.559 -0.557 0.00 0.00 H+0 CONECT 1 2 66 67 68 CONECT 2 59 3 1 69 CONECT 3 4 2 70 55 CONECT 4 3 58 71 5 CONECT 5 6 4 72 73 CONECT 6 11 7 5 55 CONECT 7 6 9 8 CONECT 8 7 CONECT 9 7 10 74 75 CONECT 10 11 9 23 76 CONECT 11 10 6 77 12 CONECT 12 13 11 78 79 CONECT 13 14 12 80 81 CONECT 14 15 23 13 82 CONECT 15 16 14 83 84 CONECT 16 21 15 17 CONECT 17 18 16 CONECT 18 19 54 17 CONECT 19 20 18 25 CONECT 20 19 21 CONECT 21 16 22 20 CONECT 22 21 23 85 86 CONECT 23 22 14 10 24 CONECT 24 23 87 88 89 CONECT 25 19 26 90 91 CONECT 26 27 92 25 52 CONECT 27 26 28 93 94 CONECT 28 27 29 95 96 CONECT 29 28 97 30 39 CONECT 30 52 98 29 31 CONECT 31 30 32 99 100 CONECT 32 34 31 33 CONECT 33 32 CONECT 34 32 39 36 35 CONECT 35 34 101 102 103 CONECT 36 34 37 50 104 CONECT 37 38 36 41 105 CONECT 38 39 37 106 107 CONECT 39 29 34 38 40 CONECT 40 39 108 CONECT 41 37 42 CONECT 42 43 41 50 49 CONECT 43 42 44 109 110 CONECT 44 45 43 111 112 CONECT 45 48 44 46 47 CONECT 46 45 113 114 115 CONECT 47 45 116 CONECT 48 49 45 117 118 CONECT 49 48 42 CONECT 50 42 36 51 119 CONECT 51 50 120 121 122 CONECT 52 30 53 54 26 CONECT 53 52 123 124 125 CONECT 54 18 52 126 127 CONECT 55 57 56 3 6 CONECT 56 55 128 129 130 CONECT 57 55 131 CONECT 58 4 59 CONECT 59 58 2 65 60 CONECT 60 61 59 132 133 CONECT 61 60 62 134 135 CONECT 62 61 65 63 64 CONECT 63 62 136 137 138 CONECT 64 62 139 140 141 CONECT 65 62 59 CONECT 66 1 CONECT 67 1 CONECT 68 1 CONECT 69 2 CONECT 70 3 CONECT 71 4 CONECT 72 5 CONECT 73 5 CONECT 74 9 CONECT 75 9 CONECT 76 10 CONECT 77 11 CONECT 78 12 CONECT 79 12 CONECT 80 13 CONECT 81 13 CONECT 82 14 CONECT 83 15 CONECT 84 15 CONECT 85 22 CONECT 86 22 CONECT 87 24 CONECT 88 24 CONECT 89 24 CONECT 90 25 CONECT 91 25 CONECT 92 26 CONECT 93 27 CONECT 94 27 CONECT 95 28 CONECT 96 28 CONECT 97 29 CONECT 98 30 CONECT 99 31 CONECT 100 31 CONECT 101 35 CONECT 102 35 CONECT 103 35 CONECT 104 36 CONECT 105 37 CONECT 106 38 CONECT 107 38 CONECT 108 40 CONECT 109 43 CONECT 110 43 CONECT 111 44 CONECT 112 44 CONECT 113 46 CONECT 114 46 CONECT 115 46 CONECT 116 47 CONECT 117 48 CONECT 118 48 CONECT 119 50 CONECT 120 51 CONECT 121 51 CONECT 122 51 CONECT 123 53 CONECT 124 53 CONECT 125 53 CONECT 126 54 CONECT 127 54 CONECT 128 56 CONECT 129 56 CONECT 130 56 CONECT 131 57 CONECT 132 60 CONECT 133 60 CONECT 134 61 CONECT 135 61 CONECT 136 63 CONECT 137 63 CONECT 138 63 CONECT 139 64 CONECT 140 64 CONECT 141 64 MASTER 0 0 0 0 0 0 0 0 141 0 306 0 END SMILES for NP0039215 (ritterazine U)[H]O[C@@]1(C([H])([H])[H])[C@]2([H])[C@@]([H])(O[C@]3(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]2([H])C([H])([H])[H])C([H])([H])[C@]11C(=O)C([H])([H])[C@@]2([H])[C@@]1([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@]3([H])C([H])([H])C(=O)[C@]3(C([H])([H])[H])[C@]5([H])[C@@]([H])(O[C@@]6(OC([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]5([H])C([H])([H])[H])C([H])([H])[C@@]43O[H])C([H])([H])[C@]21C([H])([H])[H] INCHI for NP0039215 (ritterazine U)InChI=1S/C54H76N2O9/c1-27-43-40(63-53(27)17-15-46(5,59)26-62-53)25-52(61)32-13-11-30-19-36-38(23-48(30,7)34(32)20-41(57)49(43,52)8)56-35-18-29-10-12-31-33(47(29,6)22-37(35)55-36)21-42(58)51(31)24-39-44(50(51,9)60)28(2)54(64-39)16-14-45(3,4)65-54/h27-34,39-40,43-44,59-61H,10-26H2,1-9H3/t27-,28-,29-,30-,31+,32+,33-,34-,39-,40-,43-,44-,46-,47-,48-,49+,50-,51-,52+,53+,54+/m0/s1 3D Structure for NP0039215 (ritterazine U) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H76N2O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 897.2070 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 896.55508 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,2''R,3'S,3''S,3''aS,4'S,4''S,5S,6''aS,7'R,8'R,9'S,12'S,14'R,15'R,18'S,24'S,25'S,28'R,29'R,32'S)-4'',5,14'-trihydroxy-3',3'',4'',5,5''',5''',7',9',24'-nonamethyl-3''a,4'',6'',6''a-tetrahydro-3''H-trispiro[oxane-2,10'-[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-28',5''-cyclopenta[b]furan-2'',2'''-oxolane]-1'(35'),20',22'(34')-triene-6',27'-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,2''R,3'S,3''S,3''aS,4'S,4''S,5S,6''aS,7'R,8'R,9'S,12'S,14'R,15'R,18'S,24'S,25'S,28'R,29'R,32'S)-4'',5,14'-trihydroxy-3',3'',4'',5,5''',5''',7',9',24'-nonamethyl-3'',3''a,6'',6''a-tetrahydrotrispiro[oxane-2,10'-[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-28',5''-cyclopenta[b]furan-2'',2'''-oxolane]-1'(35'),20',22'(34')-triene-6',27'-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@@]1(C([H])([H])[H])[C@]2([H])[C@@]([H])(O[C@]3(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]2([H])C([H])([H])[H])C([H])([H])[C@]11C(=O)C([H])([H])[C@@]2([H])[C@@]1([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@]3([H])C([H])([H])C(=O)[C@]3(C([H])([H])[H])[C@]5([H])[C@@]([H])(O[C@@]6(OC([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]5([H])C([H])([H])[H])C([H])([H])[C@@]43O[H])C([H])([H])[C@]21C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H76N2O9/c1-27-43-40(63-53(27)17-15-46(5,59)26-62-53)25-52(61)32-13-11-30-19-36-38(23-48(30,7)34(32)20-41(57)49(43,52)8)56-35-18-29-10-12-31-33(47(29,6)22-37(35)55-36)21-42(58)51(31)24-39-44(50(51,9)60)28(2)54(64-39)16-14-45(3,4)65-54/h27-34,39-40,43-44,59-61H,10-26H2,1-9H3/t27-,28-,29-,30-,31+,32+,33-,34-,39-,40-,43-,44-,46-,47-,48-,49+,50-,51-,52+,53+,54+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XCBOGMXPSZYSDQ-CZDBGKGPSA-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 | 8685348 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10509947 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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