Showing NP-Card for Holothurin B6 (NP0351682)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2025-10-13 16:51:45 UTC | |||||||||||||||
| Updated at | 2025-10-14 01:00:52 UTC | |||||||||||||||
| NP-MRD ID | NP0351682 | |||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/4750 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | Holothurin B6 | |||||||||||||||
| Description | Holothurin B6 was first documented in 2025 (PMID: 41025291). | |||||||||||||||
| Structure |  MOL for NP0351682 (Holothurin B6)
Mrv2104 04192310032D
61 67 0 0 1 0 999 V2000
0.3194 -1.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1620 -0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6180 -0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2407 -1.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0207 -0.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8007 -0.5190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2894 -1.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7520 -0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7847 -0.2426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2579 -0.9185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1814 0.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2813 0.4162 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5013 0.6849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2958 1.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0847 1.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5579 0.8064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9828 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3767 0.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8733 1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6921 1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0144 0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8332 0.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7901 1.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6371 0.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1555 -0.3556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9744 -0.4562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2966 -1.2156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1155 -1.3162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6120 -0.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4309 -0.7580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9274 -0.0992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6052 0.6602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7463 -0.1998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2428 0.4590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0686 -0.9593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8874 -1.0599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5720 -1.6181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8943 -2.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7532 -1.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4378 -2.0757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2566 -2.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9412 -2.7345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2635 -3.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7669 -4.1528 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.4258 -4.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2704 -4.8116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4515 -4.7110 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0
7.1081 -3.6562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1224 -2.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8001 -1.8745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6590 -1.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8401 -0.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5178 -0.1543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0213 -0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6990 -0.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2024 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3836 -0.6119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8870 -1.2707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0613 0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0468 -0.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7057 -1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 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 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
9 2 1 1 0 0 0
9 10 1 0 0 0 0
9 11 1 6 0 0 0
9 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
16 15 1 0 0 0 0
16 17 1 6 0 0 0
16 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
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
25 22 1 0 0 0 0
25 26 1 1 0 0 0
27 26 1 1 0 0 0
28 27 1 0 0 0 0
28 29 1 6 0 0 0
30 29 1 1 0 0 0
31 30 1 0 0 0 0
31 32 1 6 0 0 0
31 33 1 0 0 0 0
33 34 1 1 0 0 0
33 35 1 0 0 0 0
35 36 1 6 0 0 0
35 37 1 0 0 0 0
37 38 1 1 0 0 0
37 39 1 0 0 0 0
30 39 1 0 0 0 0
28 40 1 0 0 0 0
40 41 1 1 0 0 0
40 42 1 0 0 0 0
42 43 1 6 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
44 48 2 0 0 0 0
42 49 1 0 0 0 0
49 50 1 0 0 0 0
27 50 1 0 0 0 0
25 51 1 0 0 0 0
51 52 1 0 0 0 0
53 52 1 0 0 0 0
53 21 1 0 0 0 0
53 54 1 1 0 0 0
53 55 1 0 0 0 0
18 55 1 0 0 0 0
55 56 2 0 0 0 0
57 56 1 0 0 0 0
57 58 1 6 0 0 0
57 59 1 0 0 0 0
16 59 1 0 0 0 0
12 59 1 0 0 0 0
59 60 1 0 0 0 0
10 60 1 0 0 0 0
60 61 2 0 0 0 0
M END
3D SDF for NP0351682 (Holothurin B6)
Mrv2104 04192310032D
61 67 0 0 1 0 999 V2000
0.3194 -1.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1620 -0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6180 -0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2407 -1.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0207 -0.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8007 -0.5190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2894 -1.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7520 -0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7847 -0.2426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2579 -0.9185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1814 0.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2813 0.4162 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5013 0.6849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2958 1.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0847 1.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5579 0.8064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9828 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3767 0.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8733 1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6921 1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0144 0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8332 0.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7901 1.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6371 0.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1555 -0.3556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9744 -0.4562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2966 -1.2156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1155 -1.3162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6120 -0.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4309 -0.7580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9274 -0.0992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6052 0.6602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7463 -0.1998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2428 0.4590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0686 -0.9593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8874 -1.0599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5720 -1.6181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8943 -2.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7532 -1.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4378 -2.0757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2566 -2.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9412 -2.7345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2635 -3.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7669 -4.1528 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.4258 -4.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2704 -4.8116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4515 -4.7110 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0
7.1081 -3.6562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1224 -2.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8001 -1.8745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6590 -1.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8401 -0.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5178 -0.1543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0213 -0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6990 -0.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2024 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3836 -0.6119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8870 -1.2707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0613 0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0468 -0.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7057 -1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 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 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
9 2 1 1 0 0 0
9 10 1 0 0 0 0
9 11 1 6 0 0 0
9 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
16 15 1 0 0 0 0
16 17 1 6 0 0 0
16 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
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
25 22 1 0 0 0 0
25 26 1 1 0 0 0
27 26 1 1 0 0 0
28 27 1 0 0 0 0
28 29 1 6 0 0 0
30 29 1 1 0 0 0
31 30 1 0 0 0 0
31 32 1 6 0 0 0
31 33 1 0 0 0 0
33 34 1 1 0 0 0
33 35 1 0 0 0 0
35 36 1 6 0 0 0
35 37 1 0 0 0 0
37 38 1 1 0 0 0
37 39 1 0 0 0 0
30 39 1 0 0 0 0
28 40 1 0 0 0 0
40 41 1 1 0 0 0
40 42 1 0 0 0 0
42 43 1 6 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
44 48 2 0 0 0 0
42 49 1 0 0 0 0
49 50 1 0 0 0 0
27 50 1 0 0 0 0
25 51 1 0 0 0 0
51 52 1 0 0 0 0
53 52 1 0 0 0 0
53 21 1 0 0 0 0
53 54 1 1 0 0 0
53 55 1 0 0 0 0
18 55 1 0 0 0 0
55 56 2 0 0 0 0
57 56 1 0 0 0 0
57 58 1 6 0 0 0
57 59 1 0 0 0 0
16 59 1 0 0 0 0
12 59 1 0 0 0 0
59 60 1 0 0 0 0
10 60 1 0 0 0 0
60 61 2 0 0 0 0
M END
> <DATABASE_ID>
NP0351682
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]12CC[C@@]3(C)C4CCC5C(C)(C)[C@H](CC[C@]5(C)C4=C[C@H](O)C13C(=O)O[C@@]2(C)C(=O)CCC(C)(C)O)O[C@@H]1OC[C@@H](OS(=O)(=O)O[Na])[C@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C41H64O17S.Na/c1-19-28(44)30(46)31(47)33(54-19)56-32-29(45)22(58-59(50,51)52)18-53-34(32)55-27-13-15-38(6)21-17-26(43)41-24(40(8,57-35(41)48)25(42)12-14-36(2,3)49)11-16-39(41,7)20(21)9-10-23(38)37(27,4)5;/h17,19-20,22-24,26-34,43-47,49H,9-16,18H2,1-8H3,(H,50,51,52);/q;+1/p-1/t19-,20?,22-,23?,24-,26+,27+,28-,29+,30+,31-,32-,33+,34+,38-,39+,40-,41?;/m1./s1
> <INCHI_KEY>
XRJBLPBGBKVCHY-ZNEUXCBZSA-M
> <FORMULA>
C41H63NaO17S
> <MOLECULAR_WEIGHT>
882.99
> <EXACT_MASS>
882.36836602
$$$$
PDB for NP0351682 (Holothurin B6)HEADER PROTEIN 19-APR-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-APR-23 0 HETATM 1 O UNK 0 0.596 -2.975 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 0.302 -1.463 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.154 -0.962 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.316 -1.972 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.772 -1.470 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 -5.228 -0.969 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 -4.273 -2.926 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.270 -0.014 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 1.465 -0.453 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 2.348 -1.714 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 0.339 0.597 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 2.392 0.777 0.000 0.00 0.00 C+0 HETATM 13 H UNK 0 0.936 1.278 0.000 0.00 0.00 H+0 HETATM 14 C UNK 0 2.419 2.317 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 3.892 2.767 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 4.775 1.505 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 5.568 2.825 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 6.303 1.317 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 7.230 2.547 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 8.759 2.359 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 9.360 0.942 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 10.889 0.754 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 10.808 2.292 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 12.389 1.100 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 11.490 -0.664 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 13.019 -0.852 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 13.620 -2.269 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 15.149 -2.457 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 16.076 -1.227 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 17.604 -1.415 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 18.531 -0.185 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 17.930 1.232 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 20.060 -0.373 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 20.987 0.857 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 20.661 -1.791 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 22.190 -1.978 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 19.734 -3.020 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 20.336 -4.438 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 18.206 -2.833 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 15.751 -3.875 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 17.279 -4.062 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 14.824 -5.104 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 15.425 -6.522 0.000 0.00 0.00 O+0 HETATM 44 S UNK 0 14.498 -7.752 0.000 0.00 0.00 S+0 HETATM 45 O UNK 0 15.728 -8.679 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 13.571 -8.982 0.000 0.00 0.00 O+0 HETATM 47 Na UNK 0 12.043 -8.794 0.000 0.00 0.00 Na+0 HETATM 48 O UNK 0 13.268 -6.825 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 13.295 -4.917 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 12.693 -3.499 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 10.563 -1.894 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 9.035 -1.706 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 8.433 -0.288 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 7.506 -1.518 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 6.905 -0.100 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 5.978 -1.330 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 4.449 -1.142 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 3.522 -2.372 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 3.848 0.275 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 3.821 -1.264 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 5.051 -2.191 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 9 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 7 8 CONECT 6 5 CONECT 7 5 CONECT 8 5 CONECT 9 2 10 11 12 CONECT 10 9 60 CONECT 11 9 CONECT 12 9 13 14 59 CONECT 13 12 CONECT 14 12 15 CONECT 15 14 16 CONECT 16 15 17 18 59 CONECT 17 16 CONECT 18 16 19 55 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 53 CONECT 22 21 23 24 25 CONECT 23 22 CONECT 24 22 CONECT 25 22 26 51 CONECT 26 25 27 CONECT 27 26 28 50 CONECT 28 27 29 40 CONECT 29 28 30 CONECT 30 29 31 39 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 35 CONECT 34 33 CONECT 35 33 36 37 CONECT 36 35 CONECT 37 35 38 39 CONECT 38 37 CONECT 39 37 30 CONECT 40 28 41 42 CONECT 41 40 CONECT 42 40 43 49 CONECT 43 42 44 CONECT 44 43 45 46 48 CONECT 45 44 CONECT 46 44 47 CONECT 47 46 CONECT 48 44 CONECT 49 42 50 CONECT 50 49 27 CONECT 51 25 52 CONECT 52 51 53 CONECT 53 52 21 54 55 CONECT 54 53 CONECT 55 53 18 56 CONECT 56 55 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 16 12 60 CONECT 60 59 10 61 CONECT 61 60 MASTER 0 0 0 0 0 0 0 0 61 0 134 0 END SMILES for NP0351682 (Holothurin B6)[H][C@]12CC[C@@]3(C)C4CCC5C(C)(C)[C@H](CC[C@]5(C)C4=C[C@H](O)C13C(=O)O[C@@]2(C)C(=O)CCC(C)(C)O)O[C@@H]1OC[C@@H](OS(=O)(=O)O[Na])[C@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O INCHI for NP0351682 (Holothurin B6)InChI=1S/C41H64O17S.Na/c1-19-28(44)30(46)31(47)33(54-19)56-32-29(45)22(58-59(50,51)52)18-53-34(32)55-27-13-15-38(6)21-17-26(43)41-24(40(8,57-35(41)48)25(42)12-14-36(2,3)49)11-16-39(41,7)20(21)9-10-23(38)37(27,4)5;/h17,19-20,22-24,26-34,43-47,49H,9-16,18H2,1-8H3,(H,50,51,52);/q;+1/p-1/t19-,20?,22-,23?,24-,26+,27+,28-,29+,30+,31-,32-,33+,34+,38-,39+,40-,41?;/m1./s1 3D Structure for NP0351682 (Holothurin B6) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C41H63NaO17S | |||||||||||||||
| Average Mass | 882.9900 Da | |||||||||||||||
| Monoisotopic Mass | 882.36837 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | [H][C@]12CC[C@@]3(C)C4CCC5C(C)(C)[C@H](CC[C@]5(C)C4=C[C@H](O)C13C(=O)O[C@@]2(C)C(=O)CCC(C)(C)O)O[C@@H]1OC[C@@H](OS(=O)(=O)O[Na])[C@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O | |||||||||||||||
| InChI Identifier | InChI=1S/C41H64O17S.Na/c1-19-28(44)30(46)31(47)33(54-19)56-32-29(45)22(58-59(50,51)52)18-53-34(32)55-27-13-15-38(6)21-17-26(43)41-24(40(8,57-35(41)48)25(42)12-14-36(2,3)49)11-16-39(41,7)20(21)9-10-23(38)37(27,4)5;/h17,19-20,22-24,26-34,43-47,49H,9-16,18H2,1-8H3,(H,50,51,52);/q;+1/p-1/t19-,20?,22-,23?,24-,26+,27+,28-,29+,30+,31-,32-,33+,34+,38-,39+,40-,41?;/m1./s1 | |||||||||||||||
| InChI Key | XRJBLPBGBKVCHY-ZNEUXCBZSA-M | |||||||||||||||
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| Classification | Not classified | |||||||||||||||
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| State | Not Available | |||||||||||||||
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| External Links | Not Available | |||||||||||||||
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