Showing NP-Card for wrightisulfate D (NP0351581)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2025-09-23 12:59:24 UTC | |||||||||||||||
| Updated at | 2026-03-29 03:35:35 UTC | |||||||||||||||
| NP-MRD ID | NP0351581 | |||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/4628 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | wrightisulfate D | |||||||||||||||
| Description | Not Available | |||||||||||||||
| Structure |  MOL for NP0351581 (wrightisulfate D)
Mrv2104 03302306112D
73 80 0 0 1 0 999 V2000
1.1959 1.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8360 0.5141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5557 -0.2618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2070 -0.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8899 -0.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6606 0.4873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1669 1.1386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9842 1.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4905 1.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3078 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6187 0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1123 0.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4359 0.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7468 -0.0770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9423 1.3385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8560 1.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3581 -1.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2564 -0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5367 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3488 -1.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8806 -0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6928 -0.8427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9731 -1.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2246 -0.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0367 -0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3170 -1.1331 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.0929 -0.8528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5973 -1.9091 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.5411 -1.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9443 0.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1322 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6003 0.0784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3201 0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7882 0.2237 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5079 0.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3042 1.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4704 1.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1105 0.4395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8302 -0.3364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.4815 -0.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1644 -0.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9350 0.4127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.4414 1.0640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.2586 0.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7650 1.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5822 1.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8931 0.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3868 0.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7104 0.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0213 -0.1516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2167 1.2640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1305 1.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6325 -1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0181 -0.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7378 -1.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9256 -1.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3938 -0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5817 -0.9173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3014 -1.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0499 -0.2866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2378 -0.4318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9575 -1.2077 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.6772 -1.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1815 -0.9274 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
9.7334 -1.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3302 0.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1423 0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6741 0.0039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9544 0.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4862 0.1491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7665 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5787 1.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8776 -2.6850 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
6 5 1 0 0 0 0
2 6 1 0 0 0 0
6 7 1 1 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
7 16 1 6 0 0 0
3 17 1 6 0 0 0
3 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
22 21 1 0 0 0 0
22 23 1 6 0 0 0
22 24 1 0 0 0 0
24 25 1 1 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
26 29 2 0 0 0 0
24 30 1 0 0 0 0
30 31 1 0 0 0 0
32 31 1 0 0 0 0
32 21 1 0 0 0 0
32 33 1 1 0 0 0
32 34 1 0 0 0 0
34 18 1 0 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
2 36 1 0 0 0 0
38 37 1 1 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
42 41 1 0 0 0 0
38 42 1 0 0 0 0
42 43 1 1 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 2 0 0 0 0
43 52 1 6 0 0 0
39 53 1 6 0 0 0
39 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
58 57 1 0 0 0 0
58 59 1 6 0 0 0
58 60 1 0 0 0 0
60 61 1 1 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
62 65 2 0 0 0 0
60 66 1 0 0 0 0
66 67 1 0 0 0 0
68 67 1 0 0 0 0
68 57 1 0 0 0 0
68 69 1 1 0 0 0
68 70 1 0 0 0 0
70 54 1 0 0 0 0
70 69 1 1 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
38 72 1 0 0 0 0
M CHG 3 28 -1 64 -1 73 2
M END
3D SDF for NP0351581 (wrightisulfate D)
Mrv2104 03302306112D
73 80 0 0 1 0 999 V2000
1.1959 1.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8360 0.5141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5557 -0.2618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2070 -0.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8899 -0.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6606 0.4873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1669 1.1386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9842 1.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4905 1.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3078 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6187 0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1123 0.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4359 0.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7468 -0.0770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9423 1.3385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8560 1.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3581 -1.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2564 -0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5367 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3488 -1.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8806 -0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6928 -0.8427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9731 -1.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2246 -0.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0367 -0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3170 -1.1331 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.0929 -0.8528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5973 -1.9091 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.5411 -1.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9443 0.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1322 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6003 0.0784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3201 0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7882 0.2237 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5079 0.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3042 1.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4704 1.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1105 0.4395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8302 -0.3364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.4815 -0.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1644 -0.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9350 0.4127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.4414 1.0640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.2586 0.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7650 1.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5822 1.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8931 0.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3868 0.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7104 0.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0213 -0.1516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2167 1.2640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1305 1.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6325 -1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0181 -0.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7378 -1.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9256 -1.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3938 -0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5817 -0.9173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3014 -1.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0499 -0.2866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2378 -0.4318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9575 -1.2077 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.6772 -1.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1815 -0.9274 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
9.7334 -1.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3302 0.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1423 0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6741 0.0039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9544 0.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4862 0.1491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7665 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5787 1.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8776 -2.6850 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
6 5 1 0 0 0 0
2 6 1 0 0 0 0
6 7 1 1 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
7 16 1 6 0 0 0
3 17 1 6 0 0 0
3 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
22 21 1 0 0 0 0
22 23 1 6 0 0 0
22 24 1 0 0 0 0
24 25 1 1 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
26 29 2 0 0 0 0
24 30 1 0 0 0 0
30 31 1 0 0 0 0
32 31 1 0 0 0 0
32 21 1 0 0 0 0
32 33 1 1 0 0 0
32 34 1 0 0 0 0
34 18 1 0 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
2 36 1 0 0 0 0
38 37 1 1 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
42 41 1 0 0 0 0
38 42 1 0 0 0 0
42 43 1 1 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 2 0 0 0 0
43 52 1 6 0 0 0
39 53 1 6 0 0 0
39 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
58 57 1 0 0 0 0
58 59 1 6 0 0 0
58 60 1 0 0 0 0
60 61 1 1 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
62 65 2 0 0 0 0
60 66 1 0 0 0 0
66 67 1 0 0 0 0
68 67 1 0 0 0 0
68 57 1 0 0 0 0
68 69 1 1 0 0 0
68 70 1 0 0 0 0
70 54 1 0 0 0 0
70 69 1 1 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
38 72 1 0 0 0 0
M CHG 3 28 -1 64 -1 73 2
M END
> <DATABASE_ID>
NP0351581
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[Ca++].C[C@H](CC\C=C(/C)C(O)=O)[C@H]1CC[C@@]2(C)C3CCC4[C@H](C)[C@H](CC[C@@]44C[C@@]34CC[C@]12C)OS([O-])(=O)=O.C[C@H](CC\C=C(/C)C(O)=O)[C@H]1CC[C@@]2(C)C3CCC4[C@H](C)[C@H](CC[C@@]44C[C@@]34CC[C@]12C)OS([O-])(=O)=O
> <INCHI_IDENTIFIER>
InChI=1S/2C29H46O6S.Ca/c2*1-18(7-6-8-19(2)25(30)31)21-11-13-27(5)24-10-9-22-20(3)23(35-36(32,33)34)12-14-28(22)17-29(24,28)16-15-26(21,27)4;/h2*8,18,20-24H,6-7,9-17H2,1-5H3,(H,30,31)(H,32,33,34);/q;;+2/p-2/b2*19-8+;/t2*18-,20+,21-,22?,23+,24?,26-,27+,28-,29+;/m11./s1
> <INCHI_KEY>
DUOLECCAISKTDN-YNVUVECDSA-L
> <FORMULA>
C58H90CaO12S2
> <MOLECULAR_WEIGHT>
1083.54
> <EXACT_MASS>
1082.5499616
$$$$
PDB for NP0351581 (wrightisulfate D)HEADER PROTEIN 30-MAR-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 30-MAR-23 0 HETATM 1 C UNK 0 2.232 2.345 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 1.561 0.960 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 1.037 -0.489 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.253 -1.434 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 3.528 -0.570 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 3.100 0.910 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 4.045 2.125 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 5.570 1.915 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 6.516 3.131 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 8.041 2.920 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 8.622 1.493 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 7.676 0.278 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 10.147 1.283 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 10.727 -0.144 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 11.092 2.499 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 3.465 3.552 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 0.668 -1.984 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.479 -0.760 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.002 -2.208 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.518 -2.479 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.511 -1.302 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.027 -1.573 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.550 -3.021 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.019 -0.396 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -7.535 -0.667 0.000 0.00 0.00 O+0 HETATM 26 S UNK 0 -8.058 -2.115 0.000 0.00 0.00 S+0 HETATM 27 O UNK 0 -9.507 -1.592 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 -8.582 -3.564 0.000 0.00 0.00 O-1 HETATM 29 O UNK 0 -6.610 -2.638 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -5.496 1.053 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.980 1.324 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.987 0.146 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.464 1.595 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.471 0.417 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.948 1.866 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 0.568 2.137 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 27.011 2.206 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 26.340 0.820 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 25.816 -0.628 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 27.032 -1.573 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 28.307 -0.709 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 27.879 0.770 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 28.824 1.986 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 30.349 1.776 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 31.295 2.991 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 32.820 2.781 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 33.401 1.354 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 32.455 0.138 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 34.926 1.144 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 35.506 -0.283 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 35.871 2.359 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 28.244 3.413 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 25.447 -2.123 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 24.300 -0.899 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 23.777 -2.347 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 22.261 -2.619 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 21.268 -1.441 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 19.753 -1.712 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 19.229 -3.161 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 18.760 -0.535 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 17.244 -0.806 0.000 0.00 0.00 O+0 HETATM 62 S UNK 0 16.721 -2.254 0.000 0.00 0.00 S+0 HETATM 63 O UNK 0 16.197 -3.703 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 15.272 -1.731 0.000 0.00 0.00 O-1 HETATM 65 O UNK 0 18.169 -2.778 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 19.283 0.913 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 20.799 1.185 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 21.792 0.007 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 22.315 1.456 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 23.308 0.278 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 23.831 1.727 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 25.347 1.998 0.000 0.00 0.00 C+0 HETATM 73 Ca UNK 0 -9.105 -5.012 0.000 0.00 0.00 Ca+2 CONECT 1 2 CONECT 2 1 3 6 36 CONECT 3 2 4 17 18 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 2 7 CONECT 7 6 8 16 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 15 CONECT 14 13 CONECT 15 13 CONECT 16 7 CONECT 17 3 CONECT 18 3 19 34 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 32 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 30 CONECT 25 24 26 CONECT 26 25 27 28 29 CONECT 27 26 CONECT 28 26 CONECT 29 26 CONECT 30 24 31 CONECT 31 30 32 CONECT 32 31 21 33 34 CONECT 33 32 34 CONECT 34 32 18 33 35 CONECT 35 34 36 CONECT 36 35 2 CONECT 37 38 CONECT 38 37 39 42 72 CONECT 39 38 40 53 54 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 38 43 CONECT 43 42 44 52 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 51 CONECT 50 49 CONECT 51 49 CONECT 52 43 CONECT 53 39 CONECT 54 39 55 70 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 68 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 66 CONECT 61 60 62 CONECT 62 61 63 64 65 CONECT 63 62 CONECT 64 62 CONECT 65 62 CONECT 66 60 67 CONECT 67 66 68 CONECT 68 67 57 69 70 CONECT 69 68 70 CONECT 70 68 54 69 71 CONECT 71 70 72 CONECT 72 71 38 MASTER 0 0 0 0 0 0 0 0 73 0 160 0 END SMILES for NP0351581 (wrightisulfate D)[Ca++].C[C@H](CC\C=C(/C)C(O)=O)[C@H]1CC[C@@]2(C)C3CCC4[C@H](C)[C@H](CC[C@@]44C[C@@]34CC[C@]12C)OS([O-])(=O)=O.C[C@H](CC\C=C(/C)C(O)=O)[C@H]1CC[C@@]2(C)C3CCC4[C@H](C)[C@H](CC[C@@]44C[C@@]34CC[C@]12C)OS([O-])(=O)=O INCHI for NP0351581 (wrightisulfate D)InChI=1S/2C29H46O6S.Ca/c2*1-18(7-6-8-19(2)25(30)31)21-11-13-27(5)24-10-9-22-20(3)23(35-36(32,33)34)12-14-28(22)17-29(24,28)16-15-26(21,27)4;/h2*8,18,20-24H,6-7,9-17H2,1-5H3,(H,30,31)(H,32,33,34);/q;;+2/p-2/b2*19-8+;/t2*18-,20+,21-,22?,23+,24?,26-,27+,28-,29+;/m11./s1 3D Structure for NP0351581 (wrightisulfate D) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C58H90CaO12S2 | |||||||||||||||
| Average Mass | 1083.5400 Da | |||||||||||||||
| Monoisotopic Mass | 1082.54996 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | [Ca++].C[C@H](CC\C=C(/C)C(O)=O)[C@H]1CC[C@@]2(C)C3CCC4[C@H](C)[C@H](CC[C@@]44C[C@@]34CC[C@]12C)OS([O-])(=O)=O.C[C@H](CC\C=C(/C)C(O)=O)[C@H]1CC[C@@]2(C)C3CCC4[C@H](C)[C@H](CC[C@@]44C[C@@]34CC[C@]12C)OS([O-])(=O)=O | |||||||||||||||
| InChI Identifier | InChI=1S/2C29H46O6S.Ca/c2*1-18(7-6-8-19(2)25(30)31)21-11-13-27(5)24-10-9-22-20(3)23(35-36(32,33)34)12-14-28(22)17-29(24,28)16-15-26(21,27)4;/h2*8,18,20-24H,6-7,9-17H2,1-5H3,(H,30,31)(H,32,33,34);/q;;+2/p-2/b2*19-8+;/t2*18-,20+,21-,22?,23+,24?,26-,27+,28-,29+;/m11./s1 | |||||||||||||||
| InChI Key | DUOLECCAISKTDN-YNVUVECDSA-L | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
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| Predicted Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||
| Not Available | ||||||||||||||||
| Species | ||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||
| Chemical Taxonomy | ||||||||||||||||
| Classification | Not classified | |||||||||||||||
| Physical Properties | ||||||||||||||||
| State | Not Available | |||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||
| External Links | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References | ||||||||||||||||
