Showing NP-Card for Campestridin G (NP0351469)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2025-08-19 09:28:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2025-08-19 12:00:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0351469 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/4514 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Campestridin G | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on Campestridin G. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0351469 (Campestridin G)
Mrv2104 02232302392D
67 70 0 0 1 0 999 V2000
13.5330 -4.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8106 -3.9856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7945 -3.1607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5007 -2.7343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0721 -2.7623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0559 -1.9374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1044 -4.4120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3820 -4.0135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6757 -4.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6919 -5.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4143 -5.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4304 -6.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4038 -7.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9178 -6.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6353 -7.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5731 -6.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8668 -6.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1444 -6.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4382 -6.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0095 -7.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2871 -6.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6996 -5.7752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3254 -5.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3416 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0640 -6.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3658 -3.1887 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6434 -2.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9371 -3.2167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9533 -4.0415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2470 -4.4679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2632 -5.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9856 -5.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0018 -6.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2955 -6.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7242 -6.9145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5246 -4.0695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8184 -4.4959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5085 -3.2447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7861 -2.8462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2147 -2.8183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1986 -1.9934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4762 -1.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7699 -2.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0475 -1.6230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3412 -2.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0313 -0.7981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3089 -0.3997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6027 -0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8803 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1740 -0.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8641 0.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6188 -1.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4600 -0.7701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1663 -0.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7376 -0.3717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7214 0.4531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4277 0.8795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4115 1.7044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6891 2.1028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1178 2.1308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1016 2.9556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8402 1.7324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5465 2.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8564 0.9075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5788 0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1501 0.4811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
3 2 1 0 0 0 0
3 4 1 1 0 0 0
3 5 1 0 0 0 0
5 6 1 1 0 0 0
2 7 1 0 0 0 0
8 7 1 0 0 0 0
8 9 1 1 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 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
20 23 2 0 0 0 0
10 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
27 8 1 0 0 0 0
5 27 1 0 0 0 0
27 28 1 6 0 0 0
29 28 1 6 0 0 0
29 30 1 0 0 0 0
31 30 1 0 0 0 0
31 32 1 6 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
37 31 1 0 0 0 0
37 38 1 1 0 0 0
37 39 1 0 0 0 0
39 40 1 6 0 0 0
41 29 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 1 0 0 0
43 42 1 6 0 0 0
43 44 1 0 0 0 0
45 44 1 0 0 0 0
45 46 1 1 0 0 0
47 45 1 0 0 0 0
47 48 1 6 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
49 53 2 0 0 0 0
54 43 1 0 0 0 0
54 55 1 1 0 0 0
56 54 1 0 0 0 0
47 56 1 0 0 0 0
56 57 1 1 0 0 0
58 57 1 1 0 0 0
59 58 1 0 0 0 0
59 60 1 6 0 0 0
59 61 1 0 0 0 0
61 62 1 6 0 0 0
61 63 1 0 0 0 0
63 64 1 1 0 0 0
63 65 1 0 0 0 0
65 66 1 6 0 0 0
65 67 1 0 0 0 0
58 67 1 0 0 0 0
M END
3D SDF for NP0351469 (Campestridin G)
Mrv2104 02232302392D
67 70 0 0 1 0 999 V2000
13.5330 -4.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8106 -3.9856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7945 -3.1607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5007 -2.7343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0721 -2.7623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0559 -1.9374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1044 -4.4120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3820 -4.0135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6757 -4.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6919 -5.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4143 -5.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4304 -6.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4038 -7.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9178 -6.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6353 -7.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5731 -6.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8668 -6.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1444 -6.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4382 -6.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0095 -7.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2871 -6.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6996 -5.7752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3254 -5.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3416 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0640 -6.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3658 -3.1887 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6434 -2.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9371 -3.2167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9533 -4.0415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2470 -4.4679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2632 -5.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9856 -5.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0018 -6.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2955 -6.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7242 -6.9145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5246 -4.0695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8184 -4.4959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5085 -3.2447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7861 -2.8462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2147 -2.8183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1986 -1.9934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4762 -1.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7699 -2.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0475 -1.6230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3412 -2.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0313 -0.7981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3089 -0.3997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6027 -0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8803 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1740 -0.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8641 0.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6188 -1.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4600 -0.7701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1663 -0.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7376 -0.3717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7214 0.4531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4277 0.8795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4115 1.7044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6891 2.1028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1178 2.1308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1016 2.9556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8402 1.7324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5465 2.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8564 0.9075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5788 0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1501 0.4811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
3 2 1 0 0 0 0
3 4 1 1 0 0 0
3 5 1 0 0 0 0
5 6 1 1 0 0 0
2 7 1 0 0 0 0
8 7 1 0 0 0 0
8 9 1 1 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 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
20 23 2 0 0 0 0
10 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
27 8 1 0 0 0 0
5 27 1 0 0 0 0
27 28 1 6 0 0 0
29 28 1 6 0 0 0
29 30 1 0 0 0 0
31 30 1 0 0 0 0
31 32 1 6 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
37 31 1 0 0 0 0
37 38 1 1 0 0 0
37 39 1 0 0 0 0
39 40 1 6 0 0 0
41 29 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 1 0 0 0
43 42 1 6 0 0 0
43 44 1 0 0 0 0
45 44 1 0 0 0 0
45 46 1 1 0 0 0
47 45 1 0 0 0 0
47 48 1 6 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
49 53 2 0 0 0 0
54 43 1 0 0 0 0
54 55 1 1 0 0 0
56 54 1 0 0 0 0
47 56 1 0 0 0 0
56 57 1 1 0 0 0
58 57 1 1 0 0 0
59 58 1 0 0 0 0
59 60 1 6 0 0 0
59 61 1 0 0 0 0
61 62 1 6 0 0 0
61 63 1 0 0 0 0
63 64 1 1 0 0 0
63 65 1 0 0 0 0
65 66 1 6 0 0 0
65 67 1 0 0 0 0
58 67 1 0 0 0 0
M END
> <DATABASE_ID>
NP0351469
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCC(CCCCCCCCCC(=O)OC)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C45H78O22/c1-9-17-26(18-15-13-11-10-12-14-16-19-28(47)57-8)62-44-39(33(52)30(49)23(5)60-44)67-45-40(34(53)31(50)27(63-45)20-58-25(7)46)66-43-36(55)38(37(24(6)61-43)64-41(56)21(2)3)65-42-35(54)32(51)29(48)22(4)59-42/h21-24,26-27,29-40,42-45,48-55H,9-20H2,1-8H3/t22-,23+,24-,26?,27+,29-,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40+,42-,43-,44-,45-/m0/s1
> <INCHI_KEY>
UYDQVIXATWZUSM-JXUYDRQHSA-N
> <FORMULA>
C45H78O22
> <MOLECULAR_WEIGHT>
971.097
> <EXACT_MASS>
970.498474152
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
145
> <JCHEM_AVERAGE_POLARIZABILITY>
103.10902073309242
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl 11-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2-methylpropanoyl)oxy]-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}tetradecanoate
> <JCHEM_LOGP>
2.30978124
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.293023928857426
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.850917636182837
> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182608994645
> <JCHEM_POLAR_SURFACE_AREA>
314.58
> <JCHEM_REFRACTIVITY>
226.84670000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
methyl 11-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2-methylpropanoyl)oxy]-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}tetradecanoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0351469 (Campestridin G)HEADER PROTEIN 23-FEB-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 23-FEB-23 0 HETATM 1 C UNK 0 25.262 -8.183 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 23.913 -7.440 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 23.883 -5.900 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 25.201 -5.104 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 22.535 -5.156 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 22.504 -3.617 0.000 0.00 0.00 O+0 HETATM 7 O UNK 0 22.595 -8.236 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 21.246 -7.492 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 19.928 -8.288 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 19.958 -9.828 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 21.307 -10.571 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 21.337 -12.111 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 21.287 -13.220 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 18.513 -12.798 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 17.986 -13.116 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 16.003 -12.216 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 14.685 -13.011 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 13.336 -12.268 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 12.018 -13.064 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 10.669 -12.320 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 9.351 -13.116 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 8.003 -12.372 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 10.639 -10.780 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 19.274 -10.780 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 19.304 -12.320 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 20.653 -13.064 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 21.216 -5.952 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 19.868 -5.208 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 18.549 -6.004 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 18.579 -7.544 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 17.261 -8.340 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 17.291 -9.880 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 18.640 -10.624 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 18.670 -12.163 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 17.352 -12.959 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 20.018 -12.907 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 15.913 -7.596 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 14.594 -8.392 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 15.882 -6.057 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 14.534 -5.313 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 17.201 -5.261 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 17.171 -3.721 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 15.822 -2.977 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 14.504 -3.773 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 13.155 -3.030 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 11.837 -3.826 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 13.125 -1.490 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 11.777 -0.746 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 10.458 -1.542 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 9.110 -0.798 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 7.791 -1.594 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 9.080 0.741 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 10.488 -3.082 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 15.792 -1.438 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 17.110 -0.642 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 14.444 -0.694 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 14.413 0.846 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 15.732 1.642 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 15.702 3.182 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 14.353 3.925 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 17.020 3.977 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 16.990 5.517 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 18.368 3.234 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 19.687 4.030 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 18.399 1.694 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 19.747 0.950 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 17.080 0.898 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 27 CONECT 6 5 CONECT 7 2 8 CONECT 8 7 9 27 CONECT 9 8 10 CONECT 10 9 11 24 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 23 CONECT 21 20 22 CONECT 22 21 CONECT 23 20 CONECT 24 10 25 CONECT 25 24 26 CONECT 26 25 CONECT 27 8 5 28 CONECT 28 27 29 CONECT 29 28 30 41 CONECT 30 29 31 CONECT 31 30 32 37 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 CONECT 37 31 38 39 CONECT 38 37 CONECT 39 37 40 41 CONECT 40 39 CONECT 41 29 39 42 CONECT 42 41 43 CONECT 43 42 44 54 CONECT 44 43 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 56 CONECT 48 47 49 CONECT 49 48 50 53 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 CONECT 53 49 CONECT 54 43 55 56 CONECT 55 54 CONECT 56 54 47 57 CONECT 57 56 58 CONECT 58 57 59 67 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 63 CONECT 62 61 CONECT 63 61 64 65 CONECT 64 63 CONECT 65 63 66 67 CONECT 66 65 CONECT 67 65 58 MASTER 0 0 0 0 0 0 0 0 67 0 140 0 END SMILES for NP0351469 (Campestridin G)CCCC(CCCCCCCCCC(=O)OC)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O INCHI for NP0351469 (Campestridin G)InChI=1S/C45H78O22/c1-9-17-26(18-15-13-11-10-12-14-16-19-28(47)57-8)62-44-39(33(52)30(49)23(5)60-44)67-45-40(34(53)31(50)27(63-45)20-58-25(7)46)66-43-36(55)38(37(24(6)61-43)64-41(56)21(2)3)65-42-35(54)32(51)29(48)22(4)59-42/h21-24,26-27,29-40,42-45,48-55H,9-20H2,1-8H3/t22-,23+,24-,26?,27+,29-,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40+,42-,43-,44-,45-/m0/s1 3D Structure for NP0351469 (Campestridin G) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C45H78O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 971.0970 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 970.49847 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | methyl 11-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2-methylpropanoyl)oxy]-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}tetradecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | methyl 11-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2-methylpropanoyl)oxy]-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}tetradecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCC(CCCCCCCCCC(=O)OC)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C45H78O22/c1-9-17-26(18-15-13-11-10-12-14-16-19-28(47)57-8)62-44-39(33(52)30(49)23(5)60-44)67-45-40(34(53)31(50)27(63-45)20-58-25(7)46)66-43-36(55)38(37(24(6)61-43)64-41(56)21(2)3)65-42-35(54)32(51)29(48)22(4)59-42/h21-24,26-27,29-40,42-45,48-55H,9-20H2,1-8H3/t22-,23+,24-,26?,27+,29-,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40+,42-,43-,44-,45-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UYDQVIXATWZUSM-JXUYDRQHSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
