Showing NP-Card for 17-Hydroxy sprengerinin C (NP0137763)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-05-31 16:32:29 UTC | |||||||||||||||
| Updated at | 2022-05-31 16:32:29 UTC | |||||||||||||||
| NP-MRD ID | NP0137763 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | 17-Hydroxy sprengerinin C | |||||||||||||||
| Description | 17-Hydroxy sprengerinin C belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review very few articles have been published on 17-Hydroxy sprengerinin C. | |||||||||||||||
| Structure |  MOL for NP0137763 (17-Hydroxy sprengerinin C)
Mrv1652305312218322D
82 90 0 0 1 0 999 V2000
7.7973 -1.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9311 -2.2716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6640 -1.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2507 -2.4728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7040 -3.1621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0743 -2.4249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6210 -1.7356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4446 -1.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2682 -1.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7215 -2.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5451 -2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9984 -2.9704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4518 -3.6596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6282 -3.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8046 -3.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3512 -3.0662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9810 -3.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5276 -3.1142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8979 -2.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1573 -3.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3337 -3.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8804 -3.2101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4351 -3.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0648 -3.0857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9405 -3.9013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3319 -3.4645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4563 -2.6489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2076 -4.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7452 -2.8845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4540 -3.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6399 -3.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1170 -3.1521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5942 -2.5139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3030 -3.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4082 -2.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2223 -2.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1155 -2.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8221 -2.9224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2754 -3.6117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6457 -2.8745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0990 -3.5638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5523 -4.2531 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.0056 -4.9424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3759 -4.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8292 -4.8944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1820 -4.9903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8117 -5.7275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6353 -5.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2651 -6.4168 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.0887 -6.3689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4415 -6.4648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0712 -7.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5245 -7.8913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9778 -8.5806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1542 -8.6285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3481 -7.8433 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1717 -7.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8014 -8.5326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -7.1061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8948 -7.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5420 -7.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3584 -5.0382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5348 -5.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9881 -5.7755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9051 -4.3489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7287 -4.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0815 -4.3969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7112 -5.1341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2579 -4.4448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1645 -5.8234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7942 -6.5606 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4240 -7.2979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2476 -7.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9706 -6.6086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1470 -6.6565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6003 -7.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5173 -5.9193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0640 -5.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6937 -5.9672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8876 -5.1821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3409 -5.8714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4343 -4.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 6 0 0 0
4 6 1 0 0 0 0
6 7 1 1 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 6 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
10 16 1 0 0 0 0
16 17 1 1 0 0 0
16 18 1 0 0 0 0
6 18 1 0 0 0 0
18 19 1 6 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
4 22 1 0 0 0 0
22 23 1 1 0 0 0
22 24 1 0 0 0 0
2 24 1 0 0 0 0
24 25 1 6 0 0 0
24 26 1 0 0 0 0
26 27 1 1 0 0 0
26 28 1 1 0 0 0
26 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 6 0 0 0
32 34 1 1 0 0 0
32 35 1 0 0 0 0
35 36 1 0 0 0 0
29 36 1 0 0 0 0
29 37 1 1 0 0 0
2 37 1 0 0 0 0
12 38 1 1 0 0 0
39 38 1 6 0 0 0
39 40 1 1 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 1 0 0 0
42 44 1 6 0 0 0
44 45 1 0 0 0 0
42 46 1 0 0 0 0
46 47 1 6 0 0 0
46 48 1 1 0 0 0
49 48 1 1 0 0 0
49 50 1 6 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 1 0 0 0
53 55 1 6 0 0 0
53 56 1 0 0 0 0
56 57 1 6 0 0 0
56 58 1 1 0 0 0
56 59 1 0 0 0 0
49 59 1 0 0 0 0
59 60 1 1 0 0 0
59 61 1 1 0 0 0
46 62 1 0 0 0 0
62 63 1 1 0 0 0
62 64 1 6 0 0 0
62 65 1 0 0 0 0
39 65 1 0 0 0 0
65 66 1 6 0 0 0
65 67 1 6 0 0 0
68 67 1 6 0 0 0
68 69 1 1 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 6 0 0 0
71 73 1 1 0 0 0
71 74 1 0 0 0 0
74 75 1 1 0 0 0
74 76 1 6 0 0 0
74 77 1 0 0 0 0
77 78 1 6 0 0 0
77 79 1 1 0 0 0
77 80 1 0 0 0 0
68 80 1 0 0 0 0
80 81 1 6 0 0 0
80 82 1 6 0 0 0
M END
3D MOL for NP0137763 (17-Hydroxy sprengerinin C)
RDKit 3D
131139 0 0 0 0 0 0 0 0999 V2000
3.1086 -3.3425 -3.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3596 -4.1191 -1.8568 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5116 -3.3489 -0.7216 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6435 -2.5280 -0.7602 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9701 -2.2241 0.5415 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9413 -0.9379 0.9182 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2407 -0.3245 1.4008 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9698 0.1051 0.3145 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7645 0.9692 2.1161 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8283 1.8686 2.1865 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6833 2.9196 1.3203 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6963 2.7521 0.3342 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9079 2.6687 1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2136 4.0401 1.6137 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2204 5.0240 0.6239 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1411 4.3809 2.6343 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2188 3.5260 3.7104 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7928 4.2981 1.9065 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9290 5.2371 0.8412 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1542 0.5552 3.3895 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2611 1.5890 4.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8681 2.8053 4.2528 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4935 -0.6553 3.2478 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8829 -0.7833 2.0299 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0826 0.2605 1.6784 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7712 0.0098 1.4164 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8146 0.7160 2.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5595 0.1211 2.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0760 0.3892 0.7483 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4714 1.8504 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0146 0.1523 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3224 -0.2756 -1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6822 -0.5868 -2.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6786 -0.0335 -0.9865 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0390 -0.5225 -1.1868 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7032 -0.2933 -2.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1315 -0.6894 -2.1915 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9977 0.2922 -2.6516 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1502 0.1883 -1.8318 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8426 1.5133 -1.9803 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1247 1.3880 -2.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9274 0.3037 -2.0590 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.3285 0.2180 -2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1622 -0.9713 -2.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8206 -0.9044 -2.2562 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5374 0.0655 -0.4612 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3863 -0.8115 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2521 -0.6200 -0.6601 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2398 -1.9067 -0.1678 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0046 0.1535 -0.2409 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1886 1.6170 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5856 -0.0959 1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2599 -0.7308 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2130 -0.5346 0.3667 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4200 0.4029 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8397 -3.2590 -1.3412 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0563 -2.9897 -2.6797 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6372 -4.7463 -1.1213 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8139 -5.3856 -1.4830 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4712 -5.1516 -2.0244 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0750 -6.4198 -1.6186 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0189 -3.3461 -3.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4195 -2.2965 -3.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6097 -3.8914 -3.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4257 -4.7266 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3985 -1.6986 -1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6143 -0.2987 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7686 -0.8922 2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8077 -0.3895 0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0091 1.3889 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7427 2.8801 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9406 1.9022 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7149 2.4618 0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2037 4.0204 2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0354 4.6271 -0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2875 5.4522 2.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0887 4.0721 4.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9554 4.5640 2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3462 4.8973 0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0017 0.3145 4.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9996 1.1743 5.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2939 1.6647 3.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1473 3.5067 4.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2603 -1.7242 2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5714 -1.0751 1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8457 1.8017 2.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1147 0.4915 3.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2132 0.6687 2.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5296 -0.9428 2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1348 2.2810 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9493 2.4284 1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5479 1.9365 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5245 -0.4203 -2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8571 -0.0030 -2.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8277 -1.6761 -2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5303 1.0657 -1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0694 -1.6086 -0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6761 0.7467 -2.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2734 -1.0012 -3.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3573 -1.6948 -2.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2187 2.2983 -2.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1077 1.8740 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9347 1.0420 -3.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6544 2.3631 -2.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9545 0.5938 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5247 1.0024 -3.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5363 -0.7842 -3.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.7325 -1.1101 1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5935 -1.7423 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7028 -2.5063 -0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9934 1.8359 -1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2271 2.0860 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4207 2.0904 0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6499 0.8703 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3975 -0.7253 1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6366 1.4485 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0745 -0.2220 -0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7725 -3.0077 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9235 -2.5094 -2.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3847 -4.8979 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1324 -5.8935 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8529 -5.1565 -3.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5236 -7.1031 -2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
37 36 1 0
36 35 1 0
35 34 1 0
34 33 1 0
33 32 1 0
32 31 2 0
31 55 1 0
55 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 1
29 54 1 0
54 53 1 0
53 52 1 0
52 50 1 0
50 51 1 6
50 48 1 0
48 49 1 1
48 46 1 0
46 47 1 0
46 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
39 38 1 6
26 25 1 0
25 24 1 0
24 23 1 0
23 20 1 0
20 21 1 0
21 22 1 0
20 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
9 7 1 0
7 8 1 0
7 6 1 0
6 5 1 0
5 4 1 0
4 3 1 0
3 2 1 0
2 1 1 0
2 60 1 0
60 61 1 0
60 58 1 0
58 59 1 0
58 56 1 0
56 57 1 0
48 37 1 0
45 39 1 0
6 24 1 0
56 4 1 0
38 37 1 0
18 11 1 0
50 35 1 0
54 34 1 0
29 31 1 0
37100 1 6
36 98 1 0
36 99 1 0
35 97 1 1
34 96 1 1
33 94 1 0
33 95 1 0
32 93 1 0
55124 1 0
55125 1 0
26 85 1 6
27 86 1 0
27 87 1 0
28 88 1 0
28 89 1 0
30 90 1 0
30 91 1 0
30 92 1 0
54123 1 6
53121 1 0
53122 1 0
52119 1 0
52120 1 0
51116 1 0
51117 1 0
51118 1 0
49115 1 0
46111 1 1
47112 1 0
47113 1 0
47114 1 0
40101 1 0
40102 1 0
41103 1 0
41104 1 0
42105 1 1
43106 1 0
43107 1 0
43108 1 0
44109 1 0
44110 1 0
24 84 1 1
20 80 1 1
21 81 1 0
21 82 1 0
22 83 1 0
9 70 1 6
11 71 1 6
13 72 1 0
13 73 1 0
14 74 1 1
15 75 1 0
16 76 1 1
17 77 1 0
18 78 1 1
19 79 1 0
7 68 1 1
8 69 1 0
6 67 1 6
4 66 1 6
2 65 1 1
1 62 1 0
1 63 1 0
1 64 1 0
60130 1 6
61131 1 0
58128 1 1
59129 1 0
56126 1 1
57127 1 0
M END
3D SDF for NP0137763 (17-Hydroxy sprengerinin C)
Mrv1652305312218322D
82 90 0 0 1 0 999 V2000
7.7973 -1.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9311 -2.2716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6640 -1.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2507 -2.4728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7040 -3.1621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0743 -2.4249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6210 -1.7356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4446 -1.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2682 -1.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7215 -2.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5451 -2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9984 -2.9704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4518 -3.6596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6282 -3.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8046 -3.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3512 -3.0662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9810 -3.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5276 -3.1142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8979 -2.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1573 -3.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3337 -3.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8804 -3.2101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4351 -3.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0648 -3.0857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9405 -3.9013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3319 -3.4645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4563 -2.6489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2076 -4.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7452 -2.8845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4540 -3.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6399 -3.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1170 -3.1521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5942 -2.5139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3030 -3.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4082 -2.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2223 -2.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1155 -2.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8221 -2.9224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2754 -3.6117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6457 -2.8745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0990 -3.5638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5523 -4.2531 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.0056 -4.9424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3759 -4.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8292 -4.8944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1820 -4.9903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8117 -5.7275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6353 -5.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2651 -6.4168 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.0887 -6.3689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4415 -6.4648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0712 -7.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5245 -7.8913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9778 -8.5806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1542 -8.6285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3481 -7.8433 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1717 -7.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8014 -8.5326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -7.1061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8948 -7.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5420 -7.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3584 -5.0382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5348 -5.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9881 -5.7755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9051 -4.3489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7287 -4.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0815 -4.3969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7112 -5.1341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2579 -4.4448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1645 -5.8234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7942 -6.5606 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4240 -7.2979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2476 -7.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9706 -6.6086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1470 -6.6565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6003 -7.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5173 -5.9193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0640 -5.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6937 -5.9672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8876 -5.1821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3409 -5.8714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4343 -4.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 6 0 0 0
4 6 1 0 0 0 0
6 7 1 1 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 6 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
10 16 1 0 0 0 0
16 17 1 1 0 0 0
16 18 1 0 0 0 0
6 18 1 0 0 0 0
18 19 1 6 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
4 22 1 0 0 0 0
22 23 1 1 0 0 0
22 24 1 0 0 0 0
2 24 1 0 0 0 0
24 25 1 6 0 0 0
24 26 1 0 0 0 0
26 27 1 1 0 0 0
26 28 1 1 0 0 0
26 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 6 0 0 0
32 34 1 1 0 0 0
32 35 1 0 0 0 0
35 36 1 0 0 0 0
29 36 1 0 0 0 0
29 37 1 1 0 0 0
2 37 1 0 0 0 0
12 38 1 1 0 0 0
39 38 1 6 0 0 0
39 40 1 1 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 1 0 0 0
42 44 1 6 0 0 0
44 45 1 0 0 0 0
42 46 1 0 0 0 0
46 47 1 6 0 0 0
46 48 1 1 0 0 0
49 48 1 1 0 0 0
49 50 1 6 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 1 0 0 0
53 55 1 6 0 0 0
53 56 1 0 0 0 0
56 57 1 6 0 0 0
56 58 1 1 0 0 0
56 59 1 0 0 0 0
49 59 1 0 0 0 0
59 60 1 1 0 0 0
59 61 1 1 0 0 0
46 62 1 0 0 0 0
62 63 1 1 0 0 0
62 64 1 6 0 0 0
62 65 1 0 0 0 0
39 65 1 0 0 0 0
65 66 1 6 0 0 0
65 67 1 6 0 0 0
68 67 1 6 0 0 0
68 69 1 1 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 6 0 0 0
71 73 1 1 0 0 0
71 74 1 0 0 0 0
74 75 1 1 0 0 0
74 76 1 6 0 0 0
74 77 1 0 0 0 0
77 78 1 6 0 0 0
77 79 1 1 0 0 0
77 80 1 0 0 0 0
68 80 1 0 0 0 0
80 81 1 6 0 0 0
80 82 1 6 0 0 0
M END
> <DATABASE_ID>
NP0137763
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@]([H])(CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1(O)[C@]([H])(C)[C@@]1(CC[C@@]([H])(C)CO1)O2)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])OC[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O[C@]1([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C44H70O17/c1-19-8-13-43(55-17-19)21(3)44(53)29(61-43)15-26-24-7-6-22-14-23(9-11-41(22,4)25(24)10-12-42(26,44)5)57-40-37(60-39-34(51)32(49)30(47)20(2)56-39)35(52)36(28(16-45)58-40)59-38-33(50)31(48)27(46)18-54-38/h6,19-21,23-40,45-53H,7-18H2,1-5H3/t19-,20+,21-,23+,24-,25+,26+,27-,28-,29+,30+,31+,32-,33-,34-,35+,36-,37-,38+,39+,40-,41+,42+,43-,44-/m1/s1
> <INCHI_KEY>
MXFOMMHAIRXMFQ-CISCJPSASA-N
> <FORMULA>
C44H70O17
> <MOLECULAR_WEIGHT>
871.027
> <EXACT_MASS>
870.461300794
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
131
> <JCHEM_AVERAGE_POLARIZABILITY>
93.70733947371951
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1'R,2R,2'S,4'S,5R,7'S,8'S,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-8'-oloxy]-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <JCHEM_LOGP>
0.6276840016666669
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.342178685072259
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.870977205952785
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806620519013
> <JCHEM_POLAR_SURFACE_AREA>
255.90999999999994
> <JCHEM_REFRACTIVITY>
210.93590000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1'R,2R,2'S,4'S,5R,7'S,8'S,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-8'-oloxy]-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0137763 (17-Hydroxy sprengerinin C)HEADER PROTEIN 31-MAY-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 31-MAY-22 0 HETATM 1 H UNK 0 14.555 -2.721 0.000 0.00 0.00 H+0 HETATM 2 C UNK 0 14.805 -4.240 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 16.173 -3.533 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 17.268 -4.616 0.000 0.00 0.00 C+0 HETATM 5 H UNK 0 18.114 -5.903 0.000 0.00 0.00 H+0 HETATM 6 C UNK 0 18.805 -4.526 0.000 0.00 0.00 C+0 HETATM 7 H UNK 0 17.959 -3.240 0.000 0.00 0.00 H+0 HETATM 8 C UNK 0 19.497 -3.150 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 21.034 -3.061 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 21.880 -4.347 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 23.418 -4.258 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 24.264 -5.545 0.000 0.00 0.00 C+0 HETATM 13 H UNK 0 25.110 -6.831 0.000 0.00 0.00 H+0 HETATM 14 C UNK 0 23.573 -6.921 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 22.035 -7.010 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 21.189 -5.724 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 20.498 -7.100 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 19.652 -5.813 0.000 0.00 0.00 C+0 HETATM 19 H UNK 0 20.343 -4.437 0.000 0.00 0.00 H+0 HETATM 20 C UNK 0 18.960 -7.189 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 17.423 -7.279 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 16.577 -5.992 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 15.746 -7.289 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 15.054 -5.760 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 14.822 -7.282 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 13.686 -6.467 0.000 0.00 0.00 C+0 HETATM 27 H UNK 0 13.918 -4.945 0.000 0.00 0.00 H+0 HETATM 28 C UNK 0 13.454 -7.989 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 12.591 -5.384 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 12.048 -6.825 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 10.528 -7.075 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 9.552 -5.884 0.000 0.00 0.00 C+0 HETATM 33 H UNK 0 8.576 -4.693 0.000 0.00 0.00 H+0 HETATM 34 C UNK 0 8.032 -6.134 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 10.095 -4.443 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 11.615 -4.193 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 13.282 -4.008 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 25.801 -5.455 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 26.647 -6.742 0.000 0.00 0.00 C+0 HETATM 40 H UNK 0 27.339 -5.366 0.000 0.00 0.00 H+0 HETATM 41 O UNK 0 28.185 -6.652 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 29.031 -7.939 0.000 0.00 0.00 C+0 HETATM 43 H UNK 0 29.877 -9.226 0.000 0.00 0.00 H+0 HETATM 44 C UNK 0 30.568 -7.850 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 31.415 -9.136 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 28.340 -9.315 0.000 0.00 0.00 C+0 HETATM 47 H UNK 0 27.649 -10.691 0.000 0.00 0.00 H+0 HETATM 48 O UNK 0 29.186 -10.602 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 28.495 -11.978 0.000 0.00 0.00 C+0 HETATM 50 H UNK 0 30.032 -11.889 0.000 0.00 0.00 H+0 HETATM 51 O UNK 0 26.957 -12.068 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 26.266 -13.444 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 27.112 -14.730 0.000 0.00 0.00 C+0 HETATM 54 H UNK 0 27.959 -16.017 0.000 0.00 0.00 H+0 HETATM 55 O UNK 0 26.421 -16.107 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 28.650 -14.641 0.000 0.00 0.00 C+0 HETATM 57 H UNK 0 30.187 -14.551 0.000 0.00 0.00 H+0 HETATM 58 O UNK 0 29.496 -15.928 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 29.341 -13.265 0.000 0.00 0.00 C+0 HETATM 60 H UNK 0 27.804 -13.354 0.000 0.00 0.00 H+0 HETATM 61 O UNK 0 30.878 -13.175 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 26.802 -9.405 0.000 0.00 0.00 C+0 HETATM 63 H UNK 0 25.265 -9.494 0.000 0.00 0.00 H+0 HETATM 64 O UNK 0 26.111 -10.781 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 25.956 -8.118 0.000 0.00 0.00 C+0 HETATM 66 H UNK 0 27.494 -8.029 0.000 0.00 0.00 H+0 HETATM 67 O UNK 0 24.419 -8.208 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 23.728 -9.584 0.000 0.00 0.00 C+0 HETATM 69 H UNK 0 22.881 -8.297 0.000 0.00 0.00 H+0 HETATM 70 O UNK 0 24.574 -10.870 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 23.883 -12.247 0.000 0.00 0.00 C+0 HETATM 72 H UNK 0 23.191 -13.623 0.000 0.00 0.00 H+0 HETATM 73 C UNK 0 24.729 -13.533 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 22.345 -12.336 0.000 0.00 0.00 C+0 HETATM 75 H UNK 0 20.808 -12.426 0.000 0.00 0.00 H+0 HETATM 76 O UNK 0 21.654 -13.712 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 21.499 -11.049 0.000 0.00 0.00 C+0 HETATM 78 H UNK 0 20.653 -9.763 0.000 0.00 0.00 H+0 HETATM 79 O UNK 0 19.962 -11.139 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 22.190 -9.673 0.000 0.00 0.00 C+0 HETATM 81 H UNK 0 23.036 -10.960 0.000 0.00 0.00 H+0 HETATM 82 O UNK 0 21.344 -8.386 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 24 37 CONECT 3 2 4 CONECT 4 3 5 6 22 CONECT 5 4 CONECT 6 4 7 8 18 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 CONECT 10 9 11 16 CONECT 11 10 12 CONECT 12 11 13 14 38 CONECT 13 12 CONECT 14 12 15 CONECT 15 14 16 CONECT 16 15 10 17 18 CONECT 17 16 CONECT 18 16 6 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 CONECT 22 21 4 23 24 CONECT 23 22 CONECT 24 22 2 25 26 CONECT 25 24 CONECT 26 24 27 28 29 CONECT 27 26 CONECT 28 26 CONECT 29 26 30 36 37 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 34 35 CONECT 33 32 CONECT 34 32 CONECT 35 32 36 CONECT 36 35 29 CONECT 37 29 2 CONECT 38 12 39 CONECT 39 38 40 41 65 CONECT 40 39 CONECT 41 39 42 CONECT 42 41 43 44 46 CONECT 43 42 CONECT 44 42 45 CONECT 45 44 CONECT 46 42 47 48 62 CONECT 47 46 CONECT 48 46 49 CONECT 49 48 50 51 59 CONECT 50 49 CONECT 51 49 52 CONECT 52 51 53 CONECT 53 52 54 55 56 CONECT 54 53 CONECT 55 53 CONECT 56 53 57 58 59 CONECT 57 56 CONECT 58 56 CONECT 59 56 49 60 61 CONECT 60 59 CONECT 61 59 CONECT 62 46 63 64 65 CONECT 63 62 CONECT 64 62 CONECT 65 62 39 66 67 CONECT 66 65 CONECT 67 65 68 CONECT 68 67 69 70 80 CONECT 69 68 CONECT 70 68 71 CONECT 71 70 72 73 74 CONECT 72 71 CONECT 73 71 CONECT 74 71 75 76 77 CONECT 75 74 CONECT 76 74 CONECT 77 74 78 79 80 CONECT 78 77 CONECT 79 77 CONECT 80 77 68 81 82 CONECT 81 80 CONECT 82 80 MASTER 0 0 0 0 0 0 0 0 82 0 180 0 END SMILES for NP0137763 (17-Hydroxy sprengerinin C)[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@]([H])(CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1(O)[C@]([H])(C)[C@@]1(CC[C@@]([H])(C)CO1)O2)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])OC[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O[C@]1([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O INCHI for NP0137763 (17-Hydroxy sprengerinin C)InChI=1S/C44H70O17/c1-19-8-13-43(55-17-19)21(3)44(53)29(61-43)15-26-24-7-6-22-14-23(9-11-41(22,4)25(24)10-12-42(26,44)5)57-40-37(60-39-34(51)32(49)30(47)20(2)56-39)35(52)36(28(16-45)58-40)59-38-33(50)31(48)27(46)18-54-38/h6,19-21,23-40,45-53H,7-18H2,1-5H3/t19-,20+,21-,23+,24-,25+,26+,27-,28-,29+,30+,31+,32-,33-,34-,35+,36-,37-,38+,39+,40-,41+,42+,43-,44-/m1/s1 3D Structure for NP0137763 (17-Hydroxy sprengerinin C) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C44H70O17 | |||||||||||||||
| Average Mass | 871.0270 Da | |||||||||||||||
| Monoisotopic Mass | 870.46130 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | 1029017-75-1 | |||||||||||||||
| SMILES | [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@]([H])(CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1(O)[C@]([H])(C)[C@@]1(CC[C@@]([H])(C)CO1)O2)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])OC[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O[C@]1([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O | |||||||||||||||
| InChI Identifier | InChI=1S/C44H70O17/c1-19-8-13-43(55-17-19)21(3)44(53)29(61-43)15-26-24-7-6-22-14-23(9-11-41(22,4)25(24)10-12-42(26,44)5)57-40-37(60-39-34(51)32(49)30(47)20(2)56-39)35(52)36(28(16-45)58-40)59-38-33(50)31(48)27(46)18-54-38/h6,19-21,23-40,45-53H,7-18H2,1-5H3/t19-,20+,21-,23+,24-,25+,26+,27-,28-,29+,30+,31+,32-,33-,34-,35+,36-,37-,38+,39+,40-,41+,42+,43-,44-/m1/s1 | |||||||||||||||
| InChI Key | MXFOMMHAIRXMFQ-CISCJPSASA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Predicted Spectra | ||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||
| Not Available | ||||||||||||||||
| Species | ||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||
| Chemical Taxonomy | ||||||||||||||||
| Description | Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. | |||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||
| Class | Steroids and steroid derivatives | |||||||||||||||
| Sub Class | Steroidal glycosides | |||||||||||||||
| Direct Parent | Steroidal saponins | |||||||||||||||
| Alternative Parents | ||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic 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 | 57620828 | |||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||
| BiGG ID | Not Available | |||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||
| METLIN ID | Not Available | |||||||||||||||
| PubChem Compound | 71522133 | |||||||||||||||
| PDB ID | Not Available | |||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References | Not Available | |||||||||||||||
