Showing NP-Card for Gomphandranoside K (NP0350661)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2025-01-27 06:20:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2025-07-30 23:36:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0350661 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/3640 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Gomphandranoside K | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on Gomphandranoside K. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0350661 (Gomphandranoside K)
Mrv2104 04262306292D
111122 0 0 1 0 999 V2000
-5.2649 1.0889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7800 1.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1155 2.5100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9360 2.5963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4209 1.9288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2716 3.3499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0920 3.4362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7866 4.0174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1222 4.7711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6306 3.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9662 3.9311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4812 4.5986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8168 5.3523 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6373 5.4385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9728 6.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4879 6.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8235 7.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6440 7.6995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9795 8.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3385 8.2807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6674 6.7734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9224 7.5580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3319 6.0197 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1524 6.1059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5114 6.1059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9594 5.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3399 6.9129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5862 7.2485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9188 6.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1651 7.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0788 7.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3252 8.2551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3423 7.7702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0959 8.1058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1822 8.9263 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5147 9.4112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6010 10.2317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0665 10.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0198 11.5371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3547 10.5672 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4409 11.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0221 10.0823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7758 10.4179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9359 9.2618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6033 8.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2560 6.9497 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0407 7.2047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4976 6.6142 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4114 7.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4114 5.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3956 5.6222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2206 5.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8081 6.3366 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0124 6.2504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6331 6.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0456 5.6222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6331 4.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8081 4.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3956 4.1932 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4294 4.1932 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8419 4.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6669 4.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8419 3.4788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6669 3.4788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0794 2.7643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9044 2.7643 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3169 3.4788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3169 2.0498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1419 2.0498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9044 1.3353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3169 0.6209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0794 1.3353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6669 0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0794 -0.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6669 2.0498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4294 2.7643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3956 2.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8081 3.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6331 3.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0456 2.7643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8706 2.7643 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3555 3.4317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1006 4.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1401 3.1768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8546 3.5893 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8546 4.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5691 4.8268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5691 5.6518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8546 6.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2835 6.0643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2835 6.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9980 5.6518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7125 6.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9980 4.8268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7125 4.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7125 3.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2835 4.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5691 3.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5691 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8546 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8546 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5691 0.7018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5691 -0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1401 0.7018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8546 2.7643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1401 2.3518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0539 1.5313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3555 2.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0456 4.1932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0050 5.9431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0543 7.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 6 0 0 0
4 3 1 0 0 0 0
4 5 1 1 0 0 0
4 6 1 0 0 0 0
6 7 1 6 0 0 0
6 8 1 0 0 0 0
8 9 1 1 0 0 0
3 10 1 0 0 0 0
11 10 1 0 0 0 0
8 11 1 0 0 0 0
11 12 1 6 0 0 0
13 12 1 6 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 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
17 20 2 0 0 0 0
21 16 1 0 0 0 0
21 22 1 6 0 0 0
23 21 1 0 0 0 0
23 13 1 0 0 0 0
23 24 1 6 0 0 0
23 25 1 0 0 0 0
25 26 1 6 0 0 0
25 27 1 0 0 0 0
27 28 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
33 32 1 0 0 0 0
33 34 1 1 0 0 0
35 34 1 6 0 0 0
35 36 1 0 0 0 0
37 36 1 0 0 0 0
37 38 1 6 0 0 0
38 39 1 0 0 0 0
40 37 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
42 44 1 0 0 0 0
44 35 1 0 0 0 0
44 45 1 1 0 0 0
46 33 1 0 0 0 0
46 47 1 1 0 0 0
46 48 1 0 0 0 0
48 30 1 0 0 0 0
48 49 1 1 0 0 0
48 50 1 0 0 0 0
51 50 1 0 0 0 0
51 52 1 6 0 0 0
53 51 1 0 0 0 0
46 53 1 0 0 0 0
53 54 1 6 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
51 58 1 0 0 0 0
59 58 1 6 0 0 0
60 59 1 0 0 0 0
60 61 1 6 0 0 0
61 62 2 0 0 0 0
60 63 1 0 0 0 0
63 64 1 1 0 0 0
65 64 1 6 0 0 0
66 65 1 0 0 0 0
66 67 1 1 0 0 0
66 68 1 0 0 0 0
68 69 1 6 0 0 0
68 70 1 0 0 0 0
70 71 1 1 0 0 0
70 72 1 0 0 0 0
72 73 1 6 0 0 0
73 74 1 0 0 0 0
72 75 1 0 0 0 0
65 75 1 0 0 0 0
63 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
59 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
81 80 1 6 0 0 0
82 81 1 0 0 0 0
82 83 1 6 0 0 0
84 82 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 6 0 0 0
87 86 1 1 0 0 0
88 87 1 0 0 0 0
88 89 1 6 0 0 0
88 90 1 0 0 0 0
90 91 1 1 0 0 0
90 92 1 0 0 0 0
92 93 1 6 0 0 0
92 94 1 0 0 0 0
94 95 1 1 0 0 0
95 96 1 0 0 0 0
94 97 1 0 0 0 0
87 97 1 0 0 0 0
85 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 2 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
101104 2 0 0 0 0
84105 1 6 0 0 0
84106 1 0 0 0 0
106100 1 0 0 0 0
106107 1 6 0 0 0
106108 1 0 0 0 0
81108 1 0 0 0 0
79109 2 0 0 0 0
29110 2 0 0 0 0
27111 1 0 0 0 0
21111 1 0 0 0 0
M END
3D SDF for NP0350661 (Gomphandranoside K)
Mrv2104 04262306292D
111122 0 0 1 0 999 V2000
-5.2649 1.0889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7800 1.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1155 2.5100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9360 2.5963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4209 1.9288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2716 3.3499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0920 3.4362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7866 4.0174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1222 4.7711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6306 3.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9662 3.9311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4812 4.5986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8168 5.3523 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6373 5.4385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9728 6.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4879 6.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8235 7.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6440 7.6995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9795 8.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3385 8.2807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6674 6.7734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9224 7.5580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3319 6.0197 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1524 6.1059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5114 6.1059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9594 5.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3399 6.9129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5862 7.2485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9188 6.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1651 7.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0788 7.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3252 8.2551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3423 7.7702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0959 8.1058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1822 8.9263 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5147 9.4112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6010 10.2317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0665 10.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0198 11.5371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3547 10.5672 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4409 11.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0221 10.0823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7758 10.4179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9359 9.2618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6033 8.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2560 6.9497 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0407 7.2047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4976 6.6142 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4114 7.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4114 5.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3956 5.6222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2206 5.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8081 6.3366 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0124 6.2504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6331 6.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0456 5.6222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6331 4.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8081 4.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3956 4.1932 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4294 4.1932 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8419 4.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6669 4.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8419 3.4788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6669 3.4788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0794 2.7643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9044 2.7643 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3169 3.4788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3169 2.0498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1419 2.0498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9044 1.3353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3169 0.6209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0794 1.3353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6669 0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0794 -0.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6669 2.0498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4294 2.7643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3956 2.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8081 3.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6331 3.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0456 2.7643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8706 2.7643 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3555 3.4317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1006 4.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1401 3.1768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8546 3.5893 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8546 4.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5691 4.8268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5691 5.6518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8546 6.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2835 6.0643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2835 6.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9980 5.6518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7125 6.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9980 4.8268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7125 4.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7125 3.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2835 4.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5691 3.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5691 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8546 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8546 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5691 0.7018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5691 -0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1401 0.7018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8546 2.7643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1401 2.3518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0539 1.5313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3555 2.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0456 4.1932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0050 5.9431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0543 7.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 6 0 0 0
4 3 1 0 0 0 0
4 5 1 1 0 0 0
4 6 1 0 0 0 0
6 7 1 6 0 0 0
6 8 1 0 0 0 0
8 9 1 1 0 0 0
3 10 1 0 0 0 0
11 10 1 0 0 0 0
8 11 1 0 0 0 0
11 12 1 6 0 0 0
13 12 1 6 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 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
17 20 2 0 0 0 0
21 16 1 0 0 0 0
21 22 1 6 0 0 0
23 21 1 0 0 0 0
23 13 1 0 0 0 0
23 24 1 6 0 0 0
23 25 1 0 0 0 0
25 26 1 6 0 0 0
25 27 1 0 0 0 0
27 28 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
33 32 1 0 0 0 0
33 34 1 1 0 0 0
35 34 1 6 0 0 0
35 36 1 0 0 0 0
37 36 1 0 0 0 0
37 38 1 6 0 0 0
38 39 1 0 0 0 0
40 37 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
42 44 1 0 0 0 0
44 35 1 0 0 0 0
44 45 1 1 0 0 0
46 33 1 0 0 0 0
46 47 1 1 0 0 0
46 48 1 0 0 0 0
48 30 1 0 0 0 0
48 49 1 1 0 0 0
48 50 1 0 0 0 0
51 50 1 0 0 0 0
51 52 1 6 0 0 0
53 51 1 0 0 0 0
46 53 1 0 0 0 0
53 54 1 6 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
51 58 1 0 0 0 0
59 58 1 6 0 0 0
60 59 1 0 0 0 0
60 61 1 6 0 0 0
61 62 2 0 0 0 0
60 63 1 0 0 0 0
63 64 1 1 0 0 0
65 64 1 6 0 0 0
66 65 1 0 0 0 0
66 67 1 1 0 0 0
66 68 1 0 0 0 0
68 69 1 6 0 0 0
68 70 1 0 0 0 0
70 71 1 1 0 0 0
70 72 1 0 0 0 0
72 73 1 6 0 0 0
73 74 1 0 0 0 0
72 75 1 0 0 0 0
65 75 1 0 0 0 0
63 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
59 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
81 80 1 6 0 0 0
82 81 1 0 0 0 0
82 83 1 6 0 0 0
84 82 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 6 0 0 0
87 86 1 1 0 0 0
88 87 1 0 0 0 0
88 89 1 6 0 0 0
88 90 1 0 0 0 0
90 91 1 1 0 0 0
90 92 1 0 0 0 0
92 93 1 6 0 0 0
92 94 1 0 0 0 0
94 95 1 1 0 0 0
95 96 1 0 0 0 0
94 97 1 0 0 0 0
87 97 1 0 0 0 0
85 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 2 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
101104 2 0 0 0 0
84105 1 6 0 0 0
84106 1 0 0 0 0
106100 1 0 0 0 0
106107 1 6 0 0 0
106108 1 0 0 0 0
81108 1 0 0 0 0
79109 2 0 0 0 0
29110 2 0 0 0 0
27111 1 0 0 0 0
21111 1 0 0 0 0
M END
> <DATABASE_ID>
NP0350661
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]12C[C@H](OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](C=C)[C@@H]3C3=COC[C@@]4([H])[C@]3([H])C[C@]3([H])C(=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@]43[H])C(=O)O[C@H]3C[C@]4([H])C(=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@]4([H])[C@H]3C)C(=O)OC)[C@H](C)[C@@]1([H])[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(=O)OC
> <INCHI_IDENTIFIER>
InChI=1S/C66H90O37/c1-6-22-41(32(19-90-59(22)100-63-51(79)47(75)43(71)35(10-67)96-63)58(86)95-34-9-26-30(56(84)88-5)17-92-61(40(26)21(34)3)102-65-53(81)49(77)45(73)37(12-69)98-65)27-14-89-15-28-23(27)7-24-31(18-93-62(42(24)28)103-66-54(82)50(78)46(74)38(13-70)99-66)57(85)94-33-8-25-29(55(83)87-4)16-91-60(39(25)20(33)2)101-64-52(80)48(76)44(72)36(11-68)97-64/h6,14,16-26,28,33-54,59-82H,1,7-13,15H2,2-5H3/t20-,21-,22+,23+,24+,25+,26+,28-,33-,34-,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47-,48-,49-,50-,51+,52+,53+,54+,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1
> <INCHI_KEY>
YNPIAZIJERLAGE-XAFLIIJWSA-N
> <FORMULA>
C66H90O37
> <MOLECULAR_WEIGHT>
1475.409
> <EXACT_MASS>
1474.516093838
> <JCHEM_ACCEPTOR_COUNT>
33
> <JCHEM_ATOM_COUNT>
193
> <JCHEM_AVERAGE_POLARIZABILITY>
144.63240105444794
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,4aS,6S,7R,7aS)-4-(methoxycarbonyl)-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl (1S,2S,3S,7S,9S)-10-[(2S,3R,4R)-5-({[(1S,4aS,6S,7R,7aS)-4-(methoxycarbonyl)-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12-dioxatricyclo[7.4.0.0^{2,7}]trideca-5,10-diene-6-carboxylate
> <JCHEM_LOGP>
-5.820814391666668
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.092368624207806
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.673130453225127
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786843683158685
> <JCHEM_POLAR_SURFACE_AREA>
548.8700000000003
> <JCHEM_REFRACTIVITY>
330.27850000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,6S,7R,7aS)-4-(methoxycarbonyl)-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl (1S,2S,3S,7S,9S)-10-[(2S,3R,4R)-5-({[(1S,4aS,6S,7R,7aS)-4-(methoxycarbonyl)-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12-dioxatricyclo[7.4.0.0^{2,7}]trideca-5,10-diene-6-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0350661 (Gomphandranoside K)HEADER PROTEIN 26-APR-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-APR-23 0 HETATM 1 O UNK 0 -9.828 2.033 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -8.923 3.279 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -9.549 4.685 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -11.081 4.846 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 -11.986 3.600 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 -11.707 6.253 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -13.238 6.414 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 -10.802 7.499 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 -11.428 8.906 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 -8.644 5.931 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 -9.270 7.338 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 -8.365 8.584 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 -8.991 9.991 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 -10.523 10.152 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 -11.149 11.559 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -10.244 12.805 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -10.870 14.211 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -12.402 14.372 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -13.028 15.779 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 -9.965 15.457 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 -8.713 12.644 0.000 0.00 0.00 C+0 HETATM 22 H UNK 0 -9.188 14.108 0.000 0.00 0.00 H+0 HETATM 23 C UNK 0 -8.086 11.237 0.000 0.00 0.00 C+0 HETATM 24 H UNK 0 -9.618 11.398 0.000 0.00 0.00 H+0 HETATM 25 C UNK 0 -6.555 11.398 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.524 10.253 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.234 12.904 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -4.828 13.530 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -3.582 12.625 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.175 13.252 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.014 14.783 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.607 15.410 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 0.639 14.504 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 2.046 15.131 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 2.207 16.662 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 0.961 17.568 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 1.122 19.099 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.124 20.004 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 0.037 21.536 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 2.529 19.725 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 2.690 21.257 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 3.775 18.820 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 5.181 19.447 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 3.614 17.289 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 4.859 16.384 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 0.478 12.973 0.000 0.00 0.00 C+0 HETATM 47 H UNK 0 1.943 13.449 0.000 0.00 0.00 H+0 HETATM 48 C UNK 0 -0.929 12.346 0.000 0.00 0.00 C+0 HETATM 49 H UNK 0 -0.768 13.878 0.000 0.00 0.00 H+0 HETATM 50 C UNK 0 -0.768 10.815 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 0.738 10.495 0.000 0.00 0.00 C+0 HETATM 52 H UNK 0 2.278 10.495 0.000 0.00 0.00 H+0 HETATM 53 C UNK 0 1.508 11.828 0.000 0.00 0.00 C+0 HETATM 54 H UNK 0 -0.023 11.667 0.000 0.00 0.00 H+0 HETATM 55 C UNK 0 3.048 11.828 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 3.818 10.495 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 3.048 9.161 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 1.508 9.161 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 0.738 7.827 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.802 7.827 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.572 9.161 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.112 9.161 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.572 6.494 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 -3.112 6.494 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -3.882 5.160 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.422 5.160 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 -6.192 6.494 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 -6.192 3.826 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 -7.732 3.826 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 -5.422 2.493 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -6.192 1.159 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -3.882 2.493 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -3.112 1.159 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 -3.882 -0.175 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 -3.112 3.826 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 -0.802 5.160 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 0.738 5.160 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 1.508 6.494 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 3.048 6.494 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 3.818 5.160 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 5.358 5.160 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 6.264 6.406 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 5.788 7.871 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 7.728 5.930 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 9.062 6.700 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 9.062 8.240 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 10.396 9.010 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 10.396 10.550 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 9.062 11.320 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 11.729 11.320 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 11.729 12.860 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 13.063 10.550 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 14.397 11.320 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 13.063 9.010 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 14.397 8.240 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 14.397 6.700 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 11.729 8.240 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 10.396 5.930 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 10.396 4.390 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 9.062 3.620 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 9.062 2.080 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 10.396 1.310 0.000 0.00 0.00 O+0 HETATM 103 C UNK 0 10.396 -0.230 0.000 0.00 0.00 C+0 HETATM 104 O UNK 0 7.728 1.310 0.000 0.00 0.00 O+0 HETATM 105 H UNK 0 9.062 5.160 0.000 0.00 0.00 H+0 HETATM 106 C UNK 0 7.728 4.390 0.000 0.00 0.00 C+0 HETATM 107 H UNK 0 7.567 2.858 0.000 0.00 0.00 H+0 HETATM 108 C UNK 0 6.264 3.914 0.000 0.00 0.00 C+0 HETATM 109 O UNK 0 3.818 7.827 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 -3.743 11.094 0.000 0.00 0.00 O+0 HETATM 111 C UNK 0 -7.568 13.674 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 10 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 8 CONECT 7 6 CONECT 8 6 9 11 CONECT 9 8 CONECT 10 3 11 CONECT 11 10 8 12 CONECT 12 11 13 CONECT 13 12 14 23 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 21 CONECT 17 16 18 20 CONECT 18 17 19 CONECT 19 18 CONECT 20 17 CONECT 21 16 22 23 111 CONECT 22 21 CONECT 23 21 13 24 25 CONECT 24 23 CONECT 25 23 26 27 CONECT 26 25 CONECT 27 25 28 111 CONECT 28 27 29 CONECT 29 28 30 110 CONECT 30 29 31 48 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 46 CONECT 34 33 35 CONECT 35 34 36 44 CONECT 36 35 37 CONECT 37 36 38 40 CONECT 38 37 39 CONECT 39 38 CONECT 40 37 41 42 CONECT 41 40 CONECT 42 40 43 44 CONECT 43 42 CONECT 44 42 35 45 CONECT 45 44 CONECT 46 33 47 48 53 CONECT 47 46 CONECT 48 46 30 49 50 CONECT 49 48 CONECT 50 48 51 CONECT 51 50 52 53 58 CONECT 52 51 CONECT 53 51 46 54 55 CONECT 54 53 CONECT 55 53 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 51 59 CONECT 59 58 60 78 CONECT 60 59 61 63 CONECT 61 60 62 CONECT 62 61 CONECT 63 60 64 76 CONECT 64 63 65 CONECT 65 64 66 75 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 70 CONECT 69 68 CONECT 70 68 71 72 CONECT 71 70 CONECT 72 70 73 75 CONECT 73 72 74 CONECT 74 73 CONECT 75 72 65 CONECT 76 63 77 CONECT 77 76 78 CONECT 78 77 59 79 CONECT 79 78 80 109 CONECT 80 79 81 CONECT 81 80 82 108 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 105 106 CONECT 85 84 86 98 CONECT 86 85 87 CONECT 87 86 88 97 CONECT 88 87 89 90 CONECT 89 88 CONECT 90 88 91 92 CONECT 91 90 CONECT 92 90 93 94 CONECT 93 92 CONECT 94 92 95 97 CONECT 95 94 96 CONECT 96 95 CONECT 97 94 87 CONECT 98 85 99 CONECT 99 98 100 CONECT 100 99 101 106 CONECT 101 100 102 104 CONECT 102 101 103 CONECT 103 102 CONECT 104 101 CONECT 105 84 CONECT 106 84 100 107 108 CONECT 107 106 CONECT 108 106 81 CONECT 109 79 CONECT 110 29 CONECT 111 27 21 MASTER 0 0 0 0 0 0 0 0 111 0 244 0 END SMILES for NP0350661 (Gomphandranoside K)[H][C@]12C[C@H](OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](C=C)[C@@H]3C3=COC[C@@]4([H])[C@]3([H])C[C@]3([H])C(=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@]43[H])C(=O)O[C@H]3C[C@]4([H])C(=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@]4([H])[C@H]3C)C(=O)OC)[C@H](C)[C@@]1([H])[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(=O)OC INCHI for NP0350661 (Gomphandranoside K)InChI=1S/C66H90O37/c1-6-22-41(32(19-90-59(22)100-63-51(79)47(75)43(71)35(10-67)96-63)58(86)95-34-9-26-30(56(84)88-5)17-92-61(40(26)21(34)3)102-65-53(81)49(77)45(73)37(12-69)98-65)27-14-89-15-28-23(27)7-24-31(18-93-62(42(24)28)103-66-54(82)50(78)46(74)38(13-70)99-66)57(85)94-33-8-25-29(55(83)87-4)16-91-60(39(25)20(33)2)101-64-52(80)48(76)44(72)36(11-68)97-64/h6,14,16-26,28,33-54,59-82H,1,7-13,15H2,2-5H3/t20-,21-,22+,23+,24+,25+,26+,28-,33-,34-,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47-,48-,49-,50-,51+,52+,53+,54+,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1 3D Structure for NP0350661 (Gomphandranoside K) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C66H90O37 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1475.4090 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1474.51609 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,4aS,6S,7R,7aS)-4-(methoxycarbonyl)-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl (1S,2S,3S,7S,9S)-10-[(2S,3R,4R)-5-({[(1S,4aS,6S,7R,7aS)-4-(methoxycarbonyl)-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12-dioxatricyclo[7.4.0.0^{2,7}]trideca-5,10-diene-6-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,4aS,6S,7R,7aS)-4-(methoxycarbonyl)-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl (1S,2S,3S,7S,9S)-10-[(2S,3R,4R)-5-({[(1S,4aS,6S,7R,7aS)-4-(methoxycarbonyl)-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12-dioxatricyclo[7.4.0.0^{2,7}]trideca-5,10-diene-6-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@]12C[C@H](OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](C=C)[C@@H]3C3=COC[C@@]4([H])[C@]3([H])C[C@]3([H])C(=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@]43[H])C(=O)O[C@H]3C[C@]4([H])C(=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@]4([H])[C@H]3C)C(=O)OC)[C@H](C)[C@@]1([H])[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(=O)OC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C66H90O37/c1-6-22-41(32(19-90-59(22)100-63-51(79)47(75)43(71)35(10-67)96-63)58(86)95-34-9-26-30(56(84)88-5)17-92-61(40(26)21(34)3)102-65-53(81)49(77)45(73)37(12-69)98-65)27-14-89-15-28-23(27)7-24-31(18-93-62(42(24)28)103-66-54(82)50(78)46(74)38(13-70)99-66)57(85)94-33-8-25-29(55(83)87-4)16-91-60(39(25)20(33)2)101-64-52(80)48(76)44(72)36(11-68)97-64/h6,14,16-26,28,33-54,59-82H,1,7-13,15H2,2-5H3/t20-,21-,22+,23+,24+,25+,26+,28-,33-,34-,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47-,48-,49-,50-,51+,52+,53+,54+,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YNPIAZIJERLAGE-XAFLIIJWSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
