Showing NP-Card for wrightisulfate E (NP0351582)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2025-09-23 13:06:51 UTC | |||||||||||||||
| Updated at | 2026-03-29 03:35:39 UTC | |||||||||||||||
| NP-MRD ID | NP0351582 | |||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/4629 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | wrightisulfate E | |||||||||||||||
| Description | Not Available | |||||||||||||||
| Structure | MOL for NP0351582 (wrightisulfate E)
Mrv2104 03302306182D
47 50 0 0 1 0 999 V2000
5.6974 3.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0083 2.8554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8256 2.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3319 3.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1492 3.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4601 2.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9537 1.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2773 2.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5882 1.6398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7837 3.0553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5020 2.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6774 2.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3971 1.4549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0484 0.9486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0216 0.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2941 -0.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2673 -1.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5935 0.1705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7313 1.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1995 0.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5850 1.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3047 0.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4926 0.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9608 1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1486 0.8741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4327 0.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4352 0.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4372 -0.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2763 -0.7794 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9898 -1.1936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1379 -1.4928 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.6905 -0.0659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6168 1.5048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1953 1.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7271 1.9903 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3578 1.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2589 2.6210 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.0964 2.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8971 2.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7092 2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2411 1.7952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5214 2.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0532 1.9404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3335 2.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1456 2.8616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4259 3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5521 -2.2063 0.0000 Ca 0 2 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 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
2 11 1 0 0 0 0
11 12 2 0 0 0 0
13 12 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 6 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
14 19 1 0 0 0 0
11 19 1 0 0 0 0
13 20 1 6 0 0 0
13 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
25 24 1 0 0 0 0
25 26 1 1 0 0 0
25 27 1 6 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
29 32 2 0 0 0 0
25 33 1 0 0 0 0
33 34 1 1 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
35 38 2 0 0 0 0
33 39 1 0 0 0 0
39 40 1 0 0 0 0
41 40 1 0 0 0 0
41 24 1 0 0 0 0
41 42 1 1 0 0 0
43 42 1 1 0 0 0
43 21 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
45 44 1 0 0 0 0
45 12 1 0 0 0 0
45 46 1 1 0 0 0
M CHG 3 31 -1 37 -1 47 2
M END
3D SDF for NP0351582 (wrightisulfate E)
Mrv2104 03302306182D
47 50 0 0 1 0 999 V2000
5.6974 3.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0083 2.8554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8256 2.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3319 3.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1492 3.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4601 2.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9537 1.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2773 2.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5882 1.6398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7837 3.0553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5020 2.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6774 2.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3971 1.4549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0484 0.9486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0216 0.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2941 -0.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2673 -1.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5935 0.1705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7313 1.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1995 0.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5850 1.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3047 0.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4926 0.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9608 1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1486 0.8741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4327 0.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4352 0.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4372 -0.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2763 -0.7794 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9898 -1.1936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1379 -1.4928 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.6905 -0.0659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6168 1.5048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1953 1.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7271 1.9903 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3578 1.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2589 2.6210 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.0964 2.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8971 2.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7092 2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2411 1.7952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5214 2.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0532 1.9404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3335 2.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1456 2.8616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4259 3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5521 -2.2063 0.0000 Ca 0 2 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 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
2 11 1 0 0 0 0
11 12 2 0 0 0 0
13 12 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 6 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
14 19 1 0 0 0 0
11 19 1 0 0 0 0
13 20 1 6 0 0 0
13 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
25 24 1 0 0 0 0
25 26 1 1 0 0 0
25 27 1 6 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
29 32 2 0 0 0 0
25 33 1 0 0 0 0
33 34 1 1 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
35 38 2 0 0 0 0
33 39 1 0 0 0 0
39 40 1 0 0 0 0
41 40 1 0 0 0 0
41 24 1 0 0 0 0
41 42 1 1 0 0 0
43 42 1 1 0 0 0
43 21 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
45 44 1 0 0 0 0
45 12 1 0 0 0 0
45 46 1 1 0 0 0
M CHG 3 31 -1 37 -1 47 2
M END
> <DATABASE_ID>
NP0351582
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[Ca++].C[C@H](CC\C=C(/C)C(O)=O)C1=C2[C@H](C)C[C@@]34C[C@@]33CC[C@H](OS([O-])(=O)=O)[C@@](C)(COS([O-])(=O)=O)C3CCC4[C@]2(C)[C@H](C1)OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C32H48O12S2.Ca/c1-18(8-7-9-19(2)28(34)35)22-14-26(43-21(4)33)30(6)24-11-10-23-29(5,17-42-45(36,37)38)25(44-46(39,40)41)12-13-31(23)16-32(24,31)15-20(3)27(22)30;/h9,18,20,23-26H,7-8,10-17H2,1-6H3,(H,34,35)(H,36,37,38)(H,39,40,41);/q;+2/p-2/b19-9+;/t18-,20-,23?,24?,25+,26+,29+,30-,31-,32+;/m1./s1
> <INCHI_KEY>
MQJWRATZHQIKCT-SUQVPKTNSA-L
> <FORMULA>
C32H46CaO12S2
> <MOLECULAR_WEIGHT>
726.91
> <EXACT_MASS>
726.2056602
$$$$
PDB for NP0351582 (wrightisulfate E)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 10.635 6.757 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 11.216 5.330 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 12.741 5.119 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 13.686 6.335 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 15.212 6.125 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 15.792 4.698 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 14.847 3.482 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 17.318 4.487 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 17.898 3.061 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 18.263 5.703 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 10.270 4.114 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 8.731 4.164 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 8.208 2.716 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 9.424 1.771 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 9.374 0.232 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 8.016 -0.495 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 7.966 -2.034 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 6.708 0.318 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 10.698 2.635 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 7.839 1.221 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 6.692 2.445 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 6.169 0.996 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 4.653 0.725 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 3.660 1.903 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 2.144 1.632 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 2.674 0.186 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 0.812 0.858 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 0.816 -0.682 0.000 0.00 0.00 O+0 HETATM 29 S UNK 0 -0.516 -1.455 0.000 0.00 0.00 S+0 HETATM 30 O UNK 0 -1.848 -2.228 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 0.257 -2.787 0.000 0.00 0.00 O-1 HETATM 32 O UNK 0 -1.289 -0.123 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 1.151 2.809 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -0.365 2.538 0.000 0.00 0.00 O+0 HETATM 35 S UNK 0 -1.357 3.715 0.000 0.00 0.00 S+0 HETATM 36 O UNK 0 -2.535 2.722 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 -2.350 4.893 0.000 0.00 0.00 O-1 HETATM 38 O UNK 0 -0.180 4.708 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 1.675 4.257 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 3.191 4.528 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 4.183 3.351 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 4.707 4.799 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 5.699 3.622 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 6.222 5.071 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 7.738 5.342 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 8.262 6.790 0.000 0.00 0.00 C+0 HETATM 47 Ca UNK 0 1.031 -4.118 0.000 0.00 0.00 Ca+2 CONECT 1 2 CONECT 2 1 3 11 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 CONECT 9 8 CONECT 10 8 CONECT 11 2 12 19 CONECT 12 11 13 45 CONECT 13 12 14 20 21 CONECT 14 13 15 19 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 CONECT 19 14 11 CONECT 20 13 CONECT 21 13 22 43 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 41 CONECT 25 24 26 27 33 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 CONECT 29 28 30 31 32 CONECT 30 29 CONECT 31 29 CONECT 32 29 CONECT 33 25 34 39 CONECT 34 33 35 CONECT 35 34 36 37 38 CONECT 36 35 CONECT 37 35 CONECT 38 35 CONECT 39 33 40 CONECT 40 39 41 CONECT 41 40 24 42 43 CONECT 42 41 43 CONECT 43 42 21 41 44 CONECT 44 43 45 CONECT 45 44 12 46 CONECT 46 45 MASTER 0 0 0 0 0 0 0 0 47 0 100 0 END SMILES for NP0351582 (wrightisulfate E)[Ca++].C[C@H](CC\C=C(/C)C(O)=O)C1=C2[C@H](C)C[C@@]34C[C@@]33CC[C@H](OS([O-])(=O)=O)[C@@](C)(COS([O-])(=O)=O)C3CCC4[C@]2(C)[C@H](C1)OC(C)=O INCHI for NP0351582 (wrightisulfate E)InChI=1S/C32H48O12S2.Ca/c1-18(8-7-9-19(2)28(34)35)22-14-26(43-21(4)33)30(6)24-11-10-23-29(5,17-42-45(36,37)38)25(44-46(39,40)41)12-13-31(23)16-32(24,31)15-20(3)27(22)30;/h9,18,20,23-26H,7-8,10-17H2,1-6H3,(H,34,35)(H,36,37,38)(H,39,40,41);/q;+2/p-2/b19-9+;/t18-,20-,23?,24?,25+,26+,29+,30-,31-,32+;/m1./s1 3D Structure for NP0351582 (wrightisulfate E) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C32H46CaO12S2 | |||||||||||||||
| Average Mass | 726.9100 Da | |||||||||||||||
| Monoisotopic Mass | 726.20566 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)C1=C2[C@H](C)C[C@@]34C[C@@]33CC[C@H](OS([O-])(=O)=O)[C@@](C)(COS([O-])(=O)=O)C3CCC4[C@]2(C)[C@H](C1)OC(C)=O | |||||||||||||||
| InChI Identifier | InChI=1S/C32H48O12S2.Ca/c1-18(8-7-9-19(2)28(34)35)22-14-26(43-21(4)33)30(6)24-11-10-23-29(5,17-42-45(36,37)38)25(44-46(39,40)41)12-13-31(23)16-32(24,31)15-20(3)27(22)30;/h9,18,20,23-26H,7-8,10-17H2,1-6H3,(H,34,35)(H,36,37,38)(H,39,40,41);/q;+2/p-2/b19-9+;/t18-,20-,23?,24?,25+,26+,29+,30-,31-,32+;/m1./s1 | |||||||||||||||
| InChI Key | MQJWRATZHQIKCT-SUQVPKTNSA-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 | ||||||||||||||||