Showing NP-Card for GGL.1 (NP0003305)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:32:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:46:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003305 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | GGL.1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | GGL.1 is found in Microbacterium sp. Based on a literature review very few articles have been published on 1-[(13-methyltetradecanoyl)oxy]-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl 13-methyltetradecanoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003305 (GGL.1)
Mrv1652307012117083D
144145 0 0 0 0 999 V2000
-3.4893 -7.0229 4.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7520 -6.0193 3.3504 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7837 -6.5235 2.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0764 -4.6551 3.9200 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2808 -4.6376 4.7999 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5362 -3.2714 5.3317 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7984 -2.2236 4.2729 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9909 -2.5385 3.4378 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2190 -1.4495 2.4265 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1115 -1.2204 1.4648 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3637 -0.1559 0.4501 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6027 1.1801 1.1001 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8614 2.2753 0.1099 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7682 2.5227 -0.8759 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4838 2.9061 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3773 2.9711 0.9795 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3797 3.1983 -1.0757 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1861 3.5465 -0.4011 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0584 3.8705 -1.3755 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7979 2.6392 -2.2741 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1960 2.9521 -3.1891 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6318 1.9294 -3.9781 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0143 1.8289 -3.6839 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6148 0.7070 -4.1789 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0992 0.8454 -3.7826 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1259 0.9500 -2.3993 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4194 1.0951 -1.9061 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5821 2.3462 -1.2970 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9335 2.6042 -1.1798 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1875 3.8215 -0.3098 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6063 4.9717 -0.8071 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7156 1.4547 -0.5846 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3351 0.6948 -1.5880 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7400 0.5439 0.1248 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4044 -0.5360 0.7127 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7569 0.0253 -0.9115 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6315 -0.4136 -0.2088 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5344 0.6822 -5.7091 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9388 -0.6077 -6.1219 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0888 0.8206 -6.0796 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3880 -0.2158 -5.4189 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5496 2.1181 -5.4544 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3726 3.1357 -5.9169 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1278 4.1700 -0.7228 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8141 5.3389 -0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4197 6.3412 -1.3748 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1146 5.4814 0.0166 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8722 5.7839 1.4837 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1523 5.8322 2.2541 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0079 4.6360 2.2467 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5574 3.3562 2.8374 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3062 2.7388 2.3058 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0684 1.3656 2.9604 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7470 0.8621 2.3912 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3559 -0.4755 2.9262 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3007 -1.5904 2.6129 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 -1.8000 1.1169 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3731 -2.9457 0.8381 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5292 -3.2066 -0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7901 -4.1818 1.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5385 -7.5643 4.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4299 -6.4613 5.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3485 -7.7284 4.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7806 -5.9075 2.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2592 -7.0835 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4941 -7.2245 2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2702 -5.6551 1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2283 -3.9392 3.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2012 -4.3754 4.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0622 -5.2884 5.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1719 -5.1031 4.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6135 -2.9482 5.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3595 -3.2322 6.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8985 -2.0875 3.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0010 -1.2728 4.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9182 -3.5198 2.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9141 -2.5370 4.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2000 -1.5746 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3686 -0.4889 3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8741 -2.1808 0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1908 -0.9389 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4638 -0.1147 -0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2345 -0.4794 -0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5324 1.0254 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7956 1.3723 1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8192 2.0368 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0754 3.2248 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0720 3.3951 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6171 1.6126 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4306 4.4178 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9393 2.7070 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3942 4.7295 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5835 1.8139 -1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7243 2.4278 -2.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1162 0.9821 -3.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1742 -0.2261 -3.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5241 1.7629 -4.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6408 -0.0153 -4.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1408 1.0733 -2.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3379 2.7867 -2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7734 3.5583 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2828 3.9046 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6149 4.8382 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4747 1.8061 0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1862 1.1138 -1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1421 1.0888 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8640 -0.9597 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2490 -0.8643 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9372 -0.8050 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1898 1.4266 -6.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2251 -1.2100 -5.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9015 0.7961 -7.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5109 -0.3690 -5.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4443 2.2636 -5.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4376 3.0407 -6.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7311 4.5885 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7010 6.3575 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4952 6.8857 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0477 5.2249 1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7092 6.7601 1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8575 6.0419 3.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2392 4.4153 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0439 4.9193 2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5030 3.4298 3.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4279 2.6233 2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1786 2.7403 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4460 3.3372 2.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9351 1.5520 4.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9029 0.7087 2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9042 0.7725 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0209 1.6226 2.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6461 -0.7744 2.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2947 -0.3780 4.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8659 -2.5213 3.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2972 -1.4622 3.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8129 -0.9179 0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4111 -2.0139 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3798 -2.6829 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6519 -4.3249 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3956 -2.6829 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5775 -2.9336 -1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1765 -5.0795 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6741 -4.0846 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0280 -4.1730 2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 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 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 2 0 0 0 0
15 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
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
24 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
19 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 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
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
42 22 1 0 0 0 0
36 27 1 0 0 0 0
1 61 1 0 0 0 0
1 62 1 0 0 0 0
1 63 1 0 0 0 0
2 64 1 6 0 0 0
3 65 1 0 0 0 0
3 66 1 0 0 0 0
3 67 1 0 0 0 0
4 68 1 0 0 0 0
4 69 1 0 0 0 0
5 70 1 0 0 0 0
5 71 1 0 0 0 0
6 72 1 0 0 0 0
6 73 1 0 0 0 0
7 74 1 0 0 0 0
7 75 1 0 0 0 0
8 76 1 0 0 0 0
8 77 1 0 0 0 0
9 78 1 0 0 0 0
9 79 1 0 0 0 0
10 80 1 0 0 0 0
10 81 1 0 0 0 0
11 82 1 0 0 0 0
11 83 1 0 0 0 0
12 84 1 0 0 0 0
12 85 1 0 0 0 0
13 86 1 0 0 0 0
13 87 1 0 0 0 0
14 88 1 0 0 0 0
14 89 1 0 0 0 0
18 90 1 0 0 0 0
18 91 1 0 0 0 0
19 92 1 6 0 0 0
20 93 1 0 0 0 0
20 94 1 0 0 0 0
22 95 1 1 0 0 0
24 96 1 1 0 0 0
25 97 1 0 0 0 0
25 98 1 0 0 0 0
27 99 1 6 0 0 0
29100 1 6 0 0 0
30101 1 0 0 0 0
30102 1 0 0 0 0
31103 1 0 0 0 0
32104 1 1 0 0 0
33105 1 0 0 0 0
34106 1 1 0 0 0
35107 1 0 0 0 0
36108 1 6 0 0 0
37109 1 0 0 0 0
38110 1 6 0 0 0
39111 1 0 0 0 0
40112 1 6 0 0 0
41113 1 0 0 0 0
42114 1 1 0 0 0
43115 1 0 0 0 0
47116 1 0 0 0 0
47117 1 0 0 0 0
48118 1 0 0 0 0
48119 1 0 0 0 0
49120 1 0 0 0 0
49121 1 0 0 0 0
50122 1 0 0 0 0
50123 1 0 0 0 0
51124 1 0 0 0 0
51125 1 0 0 0 0
52126 1 0 0 0 0
52127 1 0 0 0 0
53128 1 0 0 0 0
53129 1 0 0 0 0
54130 1 0 0 0 0
54131 1 0 0 0 0
55132 1 0 0 0 0
55133 1 0 0 0 0
56134 1 0 0 0 0
56135 1 0 0 0 0
57136 1 0 0 0 0
57137 1 0 0 0 0
58138 1 1 0 0 0
59139 1 0 0 0 0
59140 1 0 0 0 0
59141 1 0 0 0 0
60142 1 0 0 0 0
60143 1 0 0 0 0
60144 1 0 0 0 0
M END
3D MOL for NP0003305 (GGL.1)
RDKit 3D
144145 0 0 0 0 0 0 0 0999 V2000
-3.4893 -7.0229 4.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7520 -6.0193 3.3504 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7837 -6.5235 2.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0764 -4.6551 3.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2808 -4.6376 4.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5362 -3.2714 5.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7984 -2.2236 4.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9909 -2.5385 3.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2190 -1.4495 2.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1115 -1.2204 1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3637 -0.1559 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6027 1.1801 1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8614 2.2753 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7682 2.5227 -0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4838 2.9061 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3773 2.9711 0.9795 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3797 3.1983 -1.0757 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1861 3.5465 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0584 3.8705 -1.3755 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7979 2.6392 -2.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1960 2.9521 -3.1891 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6318 1.9294 -3.9781 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0143 1.8289 -3.6839 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6148 0.7070 -4.1789 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0992 0.8454 -3.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1259 0.9500 -2.3993 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4194 1.0951 -1.9061 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5821 2.3462 -1.2970 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9335 2.6042 -1.1798 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1875 3.8215 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6063 4.9717 -0.8071 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7156 1.4547 -0.5846 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3351 0.6948 -1.5880 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7400 0.5439 0.1248 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4044 -0.5360 0.7127 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7569 0.0253 -0.9115 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6315 -0.4136 -0.2088 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5344 0.6822 -5.7091 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9388 -0.6077 -6.1219 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0888 0.8206 -6.0796 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3880 -0.2158 -5.4189 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5496 2.1181 -5.4544 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3726 3.1357 -5.9169 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1278 4.1700 -0.7228 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8141 5.3389 -0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4197 6.3412 -1.3748 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1146 5.4814 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8722 5.7839 1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1523 5.8322 2.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0079 4.6360 2.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5574 3.3562 2.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3062 2.7388 2.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0684 1.3656 2.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7470 0.8621 2.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3559 -0.4755 2.9262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3007 -1.5904 2.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.8000 1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3731 -2.9457 0.8381 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5292 -3.2066 -0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7901 -4.1818 1.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5385 -7.5643 4.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4299 -6.4613 5.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3485 -7.7284 4.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7806 -5.9075 2.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2592 -7.0835 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4941 -7.2245 2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2702 -5.6551 1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2283 -3.9392 3.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2012 -4.3754 4.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0622 -5.2884 5.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1719 -5.1031 4.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6135 -2.9482 5.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3595 -3.2322 6.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8985 -2.0875 3.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0010 -1.2728 4.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9182 -3.5198 2.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9141 -2.5370 4.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2000 -1.5746 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3686 -0.4889 3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8741 -2.1808 0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1908 -0.9389 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4638 -0.1147 -0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2345 -0.4794 -0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5324 1.0254 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7956 1.3723 1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8192 2.0368 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0754 3.2248 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0720 3.3951 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6171 1.6126 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4306 4.4178 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9393 2.7070 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3942 4.7295 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5835 1.8139 -1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7243 2.4278 -2.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1162 0.9821 -3.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1742 -0.2261 -3.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5241 1.7629 -4.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6408 -0.0153 -4.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1408 1.0733 -2.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3379 2.7867 -2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7734 3.5583 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2828 3.9046 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6149 4.8382 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4747 1.8061 0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1862 1.1138 -1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1421 1.0888 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8640 -0.9597 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2490 -0.8643 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9372 -0.8050 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1898 1.4266 -6.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2251 -1.2100 -5.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9015 0.7961 -7.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5109 -0.3690 -5.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4443 2.2636 -5.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4376 3.0407 -6.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7311 4.5885 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7010 6.3575 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4952 6.8857 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0477 5.2249 1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7092 6.7601 1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8575 6.0419 3.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2392 4.4153 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0439 4.9193 2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5030 3.4298 3.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4279 2.6233 2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1786 2.7403 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4460 3.3372 2.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9351 1.5520 4.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9029 0.7087 2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9042 0.7725 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0209 1.6226 2.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6461 -0.7744 2.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2947 -0.3780 4.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8659 -2.5213 3.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2972 -1.4622 3.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8129 -0.9179 0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4111 -2.0139 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3798 -2.6829 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6519 -4.3249 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3956 -2.6829 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5775 -2.9336 -1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1765 -5.0795 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6741 -4.0846 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0280 -4.1730 2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
29 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
24 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
19 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
42 22 1 0
36 27 1 0
1 61 1 0
1 62 1 0
1 63 1 0
2 64 1 6
3 65 1 0
3 66 1 0
3 67 1 0
4 68 1 0
4 69 1 0
5 70 1 0
5 71 1 0
6 72 1 0
6 73 1 0
7 74 1 0
7 75 1 0
8 76 1 0
8 77 1 0
9 78 1 0
9 79 1 0
10 80 1 0
10 81 1 0
11 82 1 0
11 83 1 0
12 84 1 0
12 85 1 0
13 86 1 0
13 87 1 0
14 88 1 0
14 89 1 0
18 90 1 0
18 91 1 0
19 92 1 6
20 93 1 0
20 94 1 0
22 95 1 1
24 96 1 1
25 97 1 0
25 98 1 0
27 99 1 6
29100 1 6
30101 1 0
30102 1 0
31103 1 0
32104 1 1
33105 1 0
34106 1 1
35107 1 0
36108 1 6
37109 1 0
38110 1 6
39111 1 0
40112 1 6
41113 1 0
42114 1 1
43115 1 0
47116 1 0
47117 1 0
48118 1 0
48119 1 0
49120 1 0
49121 1 0
50122 1 0
50123 1 0
51124 1 0
51125 1 0
52126 1 0
52127 1 0
53128 1 0
53129 1 0
54130 1 0
54131 1 0
55132 1 0
55133 1 0
56134 1 0
56135 1 0
57136 1 0
57137 1 0
58138 1 1
59139 1 0
59140 1 0
59141 1 0
60142 1 0
60143 1 0
60144 1 0
M END
3D SDF for NP0003305 (GGL.1)
Mrv1652307012117083D
144145 0 0 0 0 999 V2000
-3.4893 -7.0229 4.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7520 -6.0193 3.3504 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7837 -6.5235 2.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0764 -4.6551 3.9200 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2808 -4.6376 4.7999 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5362 -3.2714 5.3317 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7984 -2.2236 4.2729 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9909 -2.5385 3.4378 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2190 -1.4495 2.4265 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1115 -1.2204 1.4648 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3637 -0.1559 0.4501 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6027 1.1801 1.1001 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8614 2.2753 0.1099 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7682 2.5227 -0.8759 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4838 2.9061 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3773 2.9711 0.9795 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3797 3.1983 -1.0757 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1861 3.5465 -0.4011 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0584 3.8705 -1.3755 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7979 2.6392 -2.2741 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1960 2.9521 -3.1891 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6318 1.9294 -3.9781 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0143 1.8289 -3.6839 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6148 0.7070 -4.1789 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0992 0.8454 -3.7826 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1259 0.9500 -2.3993 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4194 1.0951 -1.9061 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5821 2.3462 -1.2970 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9335 2.6042 -1.1798 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1875 3.8215 -0.3098 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6063 4.9717 -0.8071 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7156 1.4547 -0.5846 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3351 0.6948 -1.5880 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7400 0.5439 0.1248 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4044 -0.5360 0.7127 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7569 0.0253 -0.9115 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6315 -0.4136 -0.2088 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5344 0.6822 -5.7091 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9388 -0.6077 -6.1219 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0888 0.8206 -6.0796 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3880 -0.2158 -5.4189 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5496 2.1181 -5.4544 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3726 3.1357 -5.9169 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1278 4.1700 -0.7228 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8141 5.3389 -0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4197 6.3412 -1.3748 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1146 5.4814 0.0166 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8722 5.7839 1.4837 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1523 5.8322 2.2541 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0079 4.6360 2.2467 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5574 3.3562 2.8374 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3062 2.7388 2.3058 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0684 1.3656 2.9604 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7470 0.8621 2.3912 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3559 -0.4755 2.9262 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3007 -1.5904 2.6129 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 -1.8000 1.1169 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3731 -2.9457 0.8381 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5292 -3.2066 -0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7901 -4.1818 1.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5385 -7.5643 4.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4299 -6.4613 5.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3485 -7.7284 4.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7806 -5.9075 2.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2592 -7.0835 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4941 -7.2245 2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2702 -5.6551 1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2283 -3.9392 3.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2012 -4.3754 4.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0622 -5.2884 5.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1719 -5.1031 4.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6135 -2.9482 5.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3595 -3.2322 6.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8985 -2.0875 3.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0010 -1.2728 4.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9182 -3.5198 2.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9141 -2.5370 4.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2000 -1.5746 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3686 -0.4889 3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8741 -2.1808 0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1908 -0.9389 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4638 -0.1147 -0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2345 -0.4794 -0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5324 1.0254 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7956 1.3723 1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8192 2.0368 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0754 3.2248 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0720 3.3951 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6171 1.6126 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4306 4.4178 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9393 2.7070 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3942 4.7295 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5835 1.8139 -1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7243 2.4278 -2.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1162 0.9821 -3.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1742 -0.2261 -3.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5241 1.7629 -4.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6408 -0.0153 -4.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1408 1.0733 -2.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3379 2.7867 -2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7734 3.5583 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2828 3.9046 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6149 4.8382 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4747 1.8061 0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1862 1.1138 -1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1421 1.0888 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8640 -0.9597 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2490 -0.8643 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9372 -0.8050 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1898 1.4266 -6.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2251 -1.2100 -5.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9015 0.7961 -7.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5109 -0.3690 -5.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4443 2.2636 -5.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4376 3.0407 -6.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7311 4.5885 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7010 6.3575 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4952 6.8857 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0477 5.2249 1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7092 6.7601 1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8575 6.0419 3.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2392 4.4153 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0439 4.9193 2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5030 3.4298 3.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4279 2.6233 2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1786 2.7403 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4460 3.3372 2.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9351 1.5520 4.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9029 0.7087 2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9042 0.7725 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0209 1.6226 2.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6461 -0.7744 2.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2947 -0.3780 4.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8659 -2.5213 3.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2972 -1.4622 3.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8129 -0.9179 0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4111 -2.0139 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3798 -2.6829 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6519 -4.3249 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3956 -2.6829 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5775 -2.9336 -1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1765 -5.0795 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6741 -4.0846 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0280 -4.1730 2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 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 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 2 0 0 0 0
15 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
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
24 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
19 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 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
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
42 22 1 0 0 0 0
36 27 1 0 0 0 0
1 61 1 0 0 0 0
1 62 1 0 0 0 0
1 63 1 0 0 0 0
2 64 1 6 0 0 0
3 65 1 0 0 0 0
3 66 1 0 0 0 0
3 67 1 0 0 0 0
4 68 1 0 0 0 0
4 69 1 0 0 0 0
5 70 1 0 0 0 0
5 71 1 0 0 0 0
6 72 1 0 0 0 0
6 73 1 0 0 0 0
7 74 1 0 0 0 0
7 75 1 0 0 0 0
8 76 1 0 0 0 0
8 77 1 0 0 0 0
9 78 1 0 0 0 0
9 79 1 0 0 0 0
10 80 1 0 0 0 0
10 81 1 0 0 0 0
11 82 1 0 0 0 0
11 83 1 0 0 0 0
12 84 1 0 0 0 0
12 85 1 0 0 0 0
13 86 1 0 0 0 0
13 87 1 0 0 0 0
14 88 1 0 0 0 0
14 89 1 0 0 0 0
18 90 1 0 0 0 0
18 91 1 0 0 0 0
19 92 1 6 0 0 0
20 93 1 0 0 0 0
20 94 1 0 0 0 0
22 95 1 1 0 0 0
24 96 1 1 0 0 0
25 97 1 0 0 0 0
25 98 1 0 0 0 0
27 99 1 6 0 0 0
29100 1 6 0 0 0
30101 1 0 0 0 0
30102 1 0 0 0 0
31103 1 0 0 0 0
32104 1 1 0 0 0
33105 1 0 0 0 0
34106 1 1 0 0 0
35107 1 0 0 0 0
36108 1 6 0 0 0
37109 1 0 0 0 0
38110 1 6 0 0 0
39111 1 0 0 0 0
40112 1 6 0 0 0
41113 1 0 0 0 0
42114 1 1 0 0 0
43115 1 0 0 0 0
47116 1 0 0 0 0
47117 1 0 0 0 0
48118 1 0 0 0 0
48119 1 0 0 0 0
49120 1 0 0 0 0
49121 1 0 0 0 0
50122 1 0 0 0 0
50123 1 0 0 0 0
51124 1 0 0 0 0
51125 1 0 0 0 0
52126 1 0 0 0 0
52127 1 0 0 0 0
53128 1 0 0 0 0
53129 1 0 0 0 0
54130 1 0 0 0 0
54131 1 0 0 0 0
55132 1 0 0 0 0
55133 1 0 0 0 0
56134 1 0 0 0 0
56135 1 0 0 0 0
57136 1 0 0 0 0
57137 1 0 0 0 0
58138 1 1 0 0 0
59139 1 0 0 0 0
59140 1 0 0 0 0
59141 1 0 0 0 0
60142 1 0 0 0 0
60143 1 0 0 0 0
60144 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003305
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C45H84O15/c1-31(2)23-19-15-11-7-5-9-13-17-21-25-36(47)55-28-33(58-37(48)26-22-18-14-10-6-8-12-16-20-24-32(3)4)29-56-44-43(54)41(52)39(50)35(60-44)30-57-45-42(53)40(51)38(49)34(27-46)59-45/h31-35,38-46,49-54H,5-30H2,1-4H3/t33-,34+,35-,38+,39-,40+,41-,42-,43+,44-,45+/m1/s1
> <INCHI_KEY>
XUDTZIRAIGIFLQ-UHFFFAOYSA-N
> <FORMULA>
C45H84O15
> <MOLECULAR_WEIGHT>
865.152
> <EXACT_MASS>
864.581022005
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
144
> <JCHEM_AVERAGE_POLARIZABILITY>
96.81422084182095
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-[(13-methyltetradecanoyl)oxy]-3-{[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl 13-methyltetradecanoate
> <ALOGPS_LOGP>
5.23
> <JCHEM_LOGP>
7.257186023333334
> <ALOGPS_LOGS>
-4.83
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.432924895860126
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.910700359940154
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401
> <JCHEM_POLAR_SURFACE_AREA>
231.12999999999997
> <JCHEM_REFRACTIVITY>
223.2187000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.28e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(13-methyltetradecanoyl)oxy]-3-{[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl 13-methyltetradecanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003305 (GGL.1)
RDKit 3D
144145 0 0 0 0 0 0 0 0999 V2000
-3.4893 -7.0229 4.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7520 -6.0193 3.3504 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7837 -6.5235 2.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0764 -4.6551 3.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2808 -4.6376 4.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5362 -3.2714 5.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7984 -2.2236 4.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9909 -2.5385 3.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2190 -1.4495 2.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1115 -1.2204 1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3637 -0.1559 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6027 1.1801 1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8614 2.2753 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7682 2.5227 -0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4838 2.9061 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3773 2.9711 0.9795 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3797 3.1983 -1.0757 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1861 3.5465 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0584 3.8705 -1.3755 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7979 2.6392 -2.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1960 2.9521 -3.1891 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6318 1.9294 -3.9781 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0143 1.8289 -3.6839 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6148 0.7070 -4.1789 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0992 0.8454 -3.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1259 0.9500 -2.3993 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4194 1.0951 -1.9061 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5821 2.3462 -1.2970 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9335 2.6042 -1.1798 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1875 3.8215 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6063 4.9717 -0.8071 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7156 1.4547 -0.5846 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3351 0.6948 -1.5880 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7400 0.5439 0.1248 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4044 -0.5360 0.7127 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7569 0.0253 -0.9115 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6315 -0.4136 -0.2088 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5344 0.6822 -5.7091 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9388 -0.6077 -6.1219 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0888 0.8206 -6.0796 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3880 -0.2158 -5.4189 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5496 2.1181 -5.4544 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3726 3.1357 -5.9169 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1278 4.1700 -0.7228 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8141 5.3389 -0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4197 6.3412 -1.3748 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1146 5.4814 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8722 5.7839 1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1523 5.8322 2.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0079 4.6360 2.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5574 3.3562 2.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3062 2.7388 2.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0684 1.3656 2.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7470 0.8621 2.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3559 -0.4755 2.9262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3007 -1.5904 2.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.8000 1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3731 -2.9457 0.8381 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5292 -3.2066 -0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7901 -4.1818 1.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5385 -7.5643 4.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4299 -6.4613 5.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3485 -7.7284 4.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7806 -5.9075 2.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2592 -7.0835 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4941 -7.2245 2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2702 -5.6551 1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2283 -3.9392 3.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2012 -4.3754 4.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0622 -5.2884 5.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1719 -5.1031 4.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6135 -2.9482 5.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3595 -3.2322 6.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8985 -2.0875 3.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0010 -1.2728 4.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9182 -3.5198 2.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9141 -2.5370 4.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2000 -1.5746 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3686 -0.4889 3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8741 -2.1808 0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1908 -0.9389 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4638 -0.1147 -0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2345 -0.4794 -0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5324 1.0254 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7956 1.3723 1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8192 2.0368 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0754 3.2248 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0720 3.3951 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6171 1.6126 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4306 4.4178 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9393 2.7070 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3942 4.7295 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5835 1.8139 -1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7243 2.4278 -2.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1162 0.9821 -3.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1742 -0.2261 -3.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5241 1.7629 -4.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6408 -0.0153 -4.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1408 1.0733 -2.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3379 2.7867 -2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7734 3.5583 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2828 3.9046 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6149 4.8382 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4747 1.8061 0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1862 1.1138 -1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1421 1.0888 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8640 -0.9597 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2490 -0.8643 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9372 -0.8050 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1898 1.4266 -6.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2251 -1.2100 -5.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9015 0.7961 -7.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5109 -0.3690 -5.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4443 2.2636 -5.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4376 3.0407 -6.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7311 4.5885 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7010 6.3575 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4952 6.8857 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0477 5.2249 1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7092 6.7601 1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8575 6.0419 3.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2392 4.4153 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0439 4.9193 2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5030 3.4298 3.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4279 2.6233 2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1786 2.7403 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4460 3.3372 2.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9351 1.5520 4.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9029 0.7087 2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9042 0.7725 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0209 1.6226 2.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6461 -0.7744 2.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2947 -0.3780 4.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8659 -2.5213 3.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2972 -1.4622 3.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8129 -0.9179 0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4111 -2.0139 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3798 -2.6829 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6519 -4.3249 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3956 -2.6829 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5775 -2.9336 -1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1765 -5.0795 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6741 -4.0846 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0280 -4.1730 2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
29 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
24 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
19 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
42 22 1 0
36 27 1 0
1 61 1 0
1 62 1 0
1 63 1 0
2 64 1 6
3 65 1 0
3 66 1 0
3 67 1 0
4 68 1 0
4 69 1 0
5 70 1 0
5 71 1 0
6 72 1 0
6 73 1 0
7 74 1 0
7 75 1 0
8 76 1 0
8 77 1 0
9 78 1 0
9 79 1 0
10 80 1 0
10 81 1 0
11 82 1 0
11 83 1 0
12 84 1 0
12 85 1 0
13 86 1 0
13 87 1 0
14 88 1 0
14 89 1 0
18 90 1 0
18 91 1 0
19 92 1 6
20 93 1 0
20 94 1 0
22 95 1 1
24 96 1 1
25 97 1 0
25 98 1 0
27 99 1 6
29100 1 6
30101 1 0
30102 1 0
31103 1 0
32104 1 1
33105 1 0
34106 1 1
35107 1 0
36108 1 6
37109 1 0
38110 1 6
39111 1 0
40112 1 6
41113 1 0
42114 1 1
43115 1 0
47116 1 0
47117 1 0
48118 1 0
48119 1 0
49120 1 0
49121 1 0
50122 1 0
50123 1 0
51124 1 0
51125 1 0
52126 1 0
52127 1 0
53128 1 0
53129 1 0
54130 1 0
54131 1 0
55132 1 0
55133 1 0
56134 1 0
56135 1 0
57136 1 0
57137 1 0
58138 1 1
59139 1 0
59140 1 0
59141 1 0
60142 1 0
60143 1 0
60144 1 0
M END
PDB for NP0003305 (GGL.1)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -3.489 -7.023 4.451 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.752 -6.019 3.350 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.784 -6.524 2.390 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.076 -4.655 3.920 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.281 -4.638 4.800 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.536 -3.271 5.332 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.798 -2.224 4.273 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.991 -2.539 3.438 0.00 0.00 C+0 HETATM 9 C UNK 0 -7.219 -1.450 2.426 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.112 -1.220 1.465 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.364 -0.156 0.450 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.603 1.180 1.100 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.861 2.275 0.110 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.768 2.523 -0.876 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.484 2.906 -0.263 0.00 0.00 C+0 HETATM 16 O UNK 0 -4.377 2.971 0.980 0.00 0.00 O+0 HETATM 17 O UNK 0 -3.380 3.198 -1.076 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.186 3.547 -0.401 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.058 3.870 -1.375 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.798 2.639 -2.274 0.00 0.00 C+0 HETATM 21 O UNK 0 0.196 2.952 -3.189 0.00 0.00 O+0 HETATM 22 C UNK 0 0.632 1.929 -3.978 0.00 0.00 C+0 HETATM 23 O UNK 0 2.014 1.829 -3.684 0.00 0.00 O+0 HETATM 24 C UNK 0 2.615 0.707 -4.179 0.00 0.00 C+0 HETATM 25 C UNK 0 4.099 0.845 -3.783 0.00 0.00 C+0 HETATM 26 O UNK 0 4.126 0.950 -2.399 0.00 0.00 O+0 HETATM 27 C UNK 0 5.419 1.095 -1.906 0.00 0.00 C+0 HETATM 28 O UNK 0 5.582 2.346 -1.297 0.00 0.00 O+0 HETATM 29 C UNK 0 6.934 2.604 -1.180 0.00 0.00 C+0 HETATM 30 C UNK 0 7.188 3.821 -0.310 0.00 0.00 C+0 HETATM 31 O UNK 0 6.606 4.972 -0.807 0.00 0.00 O+0 HETATM 32 C UNK 0 7.716 1.455 -0.585 0.00 0.00 C+0 HETATM 33 O UNK 0 8.335 0.695 -1.588 0.00 0.00 O+0 HETATM 34 C UNK 0 6.740 0.544 0.125 0.00 0.00 C+0 HETATM 35 O UNK 0 7.404 -0.536 0.713 0.00 0.00 O+0 HETATM 36 C UNK 0 5.757 0.025 -0.912 0.00 0.00 C+0 HETATM 37 O UNK 0 4.632 -0.414 -0.209 0.00 0.00 O+0 HETATM 38 C UNK 0 2.534 0.682 -5.709 0.00 0.00 C+0 HETATM 39 O UNK 0 2.939 -0.608 -6.122 0.00 0.00 O+0 HETATM 40 C UNK 0 1.089 0.821 -6.080 0.00 0.00 C+0 HETATM 41 O UNK 0 0.388 -0.216 -5.419 0.00 0.00 O+0 HETATM 42 C UNK 0 0.550 2.118 -5.454 0.00 0.00 C+0 HETATM 43 O UNK 0 1.373 3.136 -5.917 0.00 0.00 O+0 HETATM 44 O UNK 0 0.128 4.170 -0.723 0.00 0.00 O+0 HETATM 45 C UNK 0 0.814 5.339 -0.741 0.00 0.00 C+0 HETATM 46 O UNK 0 0.420 6.341 -1.375 0.00 0.00 O+0 HETATM 47 C UNK 0 2.115 5.481 0.017 0.00 0.00 C+0 HETATM 48 C UNK 0 1.872 5.784 1.484 0.00 0.00 C+0 HETATM 49 C UNK 0 3.152 5.832 2.254 0.00 0.00 C+0 HETATM 50 C UNK 0 4.008 4.636 2.247 0.00 0.00 C+0 HETATM 51 C UNK 0 3.557 3.356 2.837 0.00 0.00 C+0 HETATM 52 C UNK 0 2.306 2.739 2.306 0.00 0.00 C+0 HETATM 53 C UNK 0 2.068 1.366 2.960 0.00 0.00 C+0 HETATM 54 C UNK 0 0.747 0.862 2.391 0.00 0.00 C+0 HETATM 55 C UNK 0 0.356 -0.476 2.926 0.00 0.00 C+0 HETATM 56 C UNK 0 1.301 -1.590 2.613 0.00 0.00 C+0 HETATM 57 C UNK 0 1.429 -1.800 1.117 0.00 0.00 C+0 HETATM 58 C UNK 0 2.373 -2.946 0.838 0.00 0.00 C+0 HETATM 59 C UNK 0 2.529 -3.207 -0.635 0.00 0.00 C+0 HETATM 60 C UNK 0 1.790 -4.182 1.508 0.00 0.00 C+0 HETATM 61 H UNK 0 -2.539 -7.564 4.300 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.430 -6.461 5.404 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.348 -7.728 4.589 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.781 -5.907 2.794 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.259 -7.083 1.579 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.494 -7.224 2.840 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.270 -5.655 1.896 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.228 -3.939 3.081 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.201 -4.375 4.560 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.062 -5.288 5.692 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.172 -5.103 4.324 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.614 -2.948 5.867 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.359 -3.232 6.071 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.899 -2.087 3.654 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.001 -1.273 4.811 0.00 0.00 H+0 HETATM 76 H UNK 0 -6.918 -3.520 2.920 0.00 0.00 H+0 HETATM 77 H UNK 0 -7.914 -2.537 4.089 0.00 0.00 H+0 HETATM 78 H UNK 0 -8.200 -1.575 1.893 0.00 0.00 H+0 HETATM 79 H UNK 0 -7.369 -0.489 3.012 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.874 -2.181 0.923 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.191 -0.939 2.041 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.464 -0.115 -0.217 0.00 0.00 H+0 HETATM 83 H UNK 0 -7.234 -0.479 -0.171 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.532 1.025 1.739 0.00 0.00 H+0 HETATM 85 H UNK 0 -5.796 1.372 1.815 0.00 0.00 H+0 HETATM 86 H UNK 0 -7.819 2.037 -0.434 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.075 3.225 0.675 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.072 3.395 -1.517 0.00 0.00 H+0 HETATM 89 H UNK 0 -5.617 1.613 -1.517 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.431 4.418 0.225 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.939 2.707 0.269 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.394 4.729 -1.978 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.584 1.814 -1.603 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.724 2.428 -2.845 0.00 0.00 H+0 HETATM 95 H UNK 0 0.116 0.982 -3.732 0.00 0.00 H+0 HETATM 96 H UNK 0 2.174 -0.226 -3.813 0.00 0.00 H+0 HETATM 97 H UNK 0 4.524 1.763 -4.230 0.00 0.00 H+0 HETATM 98 H UNK 0 4.641 -0.015 -4.185 0.00 0.00 H+0 HETATM 99 H UNK 0 6.141 1.073 -2.746 0.00 0.00 H+0 HETATM 100 H UNK 0 7.338 2.787 -2.215 0.00 0.00 H+0 HETATM 101 H UNK 0 6.773 3.558 0.708 0.00 0.00 H+0 HETATM 102 H UNK 0 8.283 3.905 -0.174 0.00 0.00 H+0 HETATM 103 H UNK 0 5.615 4.838 -0.823 0.00 0.00 H+0 HETATM 104 H UNK 0 8.475 1.806 0.149 0.00 0.00 H+0 HETATM 105 H UNK 0 9.186 1.114 -1.871 0.00 0.00 H+0 HETATM 106 H UNK 0 6.142 1.089 0.894 0.00 0.00 H+0 HETATM 107 H UNK 0 6.864 -0.960 1.425 0.00 0.00 H+0 HETATM 108 H UNK 0 6.249 -0.864 -1.370 0.00 0.00 H+0 HETATM 109 H UNK 0 4.937 -0.805 0.664 0.00 0.00 H+0 HETATM 110 H UNK 0 3.190 1.427 -6.158 0.00 0.00 H+0 HETATM 111 H UNK 0 2.225 -1.210 -5.755 0.00 0.00 H+0 HETATM 112 H UNK 0 0.902 0.796 -7.155 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.511 -0.369 -5.835 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.444 2.264 -5.870 0.00 0.00 H+0 HETATM 115 H UNK 0 1.438 3.041 -6.899 0.00 0.00 H+0 HETATM 116 H UNK 0 2.731 4.588 -0.162 0.00 0.00 H+0 HETATM 117 H UNK 0 2.701 6.357 -0.385 0.00 0.00 H+0 HETATM 118 H UNK 0 1.495 6.886 1.538 0.00 0.00 H+0 HETATM 119 H UNK 0 1.048 5.225 1.876 0.00 0.00 H+0 HETATM 120 H UNK 0 3.709 6.760 1.916 0.00 0.00 H+0 HETATM 121 H UNK 0 2.857 6.042 3.332 0.00 0.00 H+0 HETATM 122 H UNK 0 4.239 4.415 1.145 0.00 0.00 H+0 HETATM 123 H UNK 0 5.044 4.919 2.636 0.00 0.00 H+0 HETATM 124 H UNK 0 3.503 3.430 3.981 0.00 0.00 H+0 HETATM 125 H UNK 0 4.428 2.623 2.719 0.00 0.00 H+0 HETATM 126 H UNK 0 2.179 2.740 1.238 0.00 0.00 H+0 HETATM 127 H UNK 0 1.446 3.337 2.754 0.00 0.00 H+0 HETATM 128 H UNK 0 1.935 1.552 4.038 0.00 0.00 H+0 HETATM 129 H UNK 0 2.903 0.709 2.696 0.00 0.00 H+0 HETATM 130 H UNK 0 0.904 0.773 1.297 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.021 1.623 2.604 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.646 -0.774 2.530 0.00 0.00 H+0 HETATM 133 H UNK 0 0.295 -0.378 4.034 0.00 0.00 H+0 HETATM 134 H UNK 0 0.866 -2.521 3.028 0.00 0.00 H+0 HETATM 135 H UNK 0 2.297 -1.462 3.093 0.00 0.00 H+0 HETATM 136 H UNK 0 1.813 -0.918 0.578 0.00 0.00 H+0 HETATM 137 H UNK 0 0.411 -2.014 0.732 0.00 0.00 H+0 HETATM 138 H UNK 0 3.380 -2.683 1.230 0.00 0.00 H+0 HETATM 139 H UNK 0 2.652 -4.325 -0.746 0.00 0.00 H+0 HETATM 140 H UNK 0 3.396 -2.683 -1.074 0.00 0.00 H+0 HETATM 141 H UNK 0 1.577 -2.934 -1.155 0.00 0.00 H+0 HETATM 142 H UNK 0 2.176 -5.080 0.985 0.00 0.00 H+0 HETATM 143 H UNK 0 0.674 -4.085 1.363 0.00 0.00 H+0 HETATM 144 H UNK 0 2.028 -4.173 2.600 0.00 0.00 H+0 CONECT 1 2 61 62 63 CONECT 2 1 3 4 64 CONECT 3 2 65 66 67 CONECT 4 2 5 68 69 CONECT 5 4 6 70 71 CONECT 6 5 7 72 73 CONECT 7 6 8 74 75 CONECT 8 7 9 76 77 CONECT 9 8 10 78 79 CONECT 10 9 11 80 81 CONECT 11 10 12 82 83 CONECT 12 11 13 84 85 CONECT 13 12 14 86 87 CONECT 14 13 15 88 89 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 CONECT 18 17 19 90 91 CONECT 19 18 20 44 92 CONECT 20 19 21 93 94 CONECT 21 20 22 CONECT 22 21 23 42 95 CONECT 23 22 24 CONECT 24 23 25 38 96 CONECT 25 24 26 97 98 CONECT 26 25 27 CONECT 27 26 28 36 99 CONECT 28 27 29 CONECT 29 28 30 32 100 CONECT 30 29 31 101 102 CONECT 31 30 103 CONECT 32 29 33 34 104 CONECT 33 32 105 CONECT 34 32 35 36 106 CONECT 35 34 107 CONECT 36 34 37 27 108 CONECT 37 36 109 CONECT 38 24 39 40 110 CONECT 39 38 111 CONECT 40 38 41 42 112 CONECT 41 40 113 CONECT 42 40 43 22 114 CONECT 43 42 115 CONECT 44 19 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 116 117 CONECT 48 47 49 118 119 CONECT 49 48 50 120 121 CONECT 50 49 51 122 123 CONECT 51 50 52 124 125 CONECT 52 51 53 126 127 CONECT 53 52 54 128 129 CONECT 54 53 55 130 131 CONECT 55 54 56 132 133 CONECT 56 55 57 134 135 CONECT 57 56 58 136 137 CONECT 58 57 59 60 138 CONECT 59 58 139 140 141 CONECT 60 58 142 143 144 CONECT 61 1 CONECT 62 1 CONECT 63 1 CONECT 64 2 CONECT 65 3 CONECT 66 3 CONECT 67 3 CONECT 68 4 CONECT 69 4 CONECT 70 5 CONECT 71 5 CONECT 72 6 CONECT 73 6 CONECT 74 7 CONECT 75 7 CONECT 76 8 CONECT 77 8 CONECT 78 9 CONECT 79 9 CONECT 80 10 CONECT 81 10 CONECT 82 11 CONECT 83 11 CONECT 84 12 CONECT 85 12 CONECT 86 13 CONECT 87 13 CONECT 88 14 CONECT 89 14 CONECT 90 18 CONECT 91 18 CONECT 92 19 CONECT 93 20 CONECT 94 20 CONECT 95 22 CONECT 96 24 CONECT 97 25 CONECT 98 25 CONECT 99 27 CONECT 100 29 CONECT 101 30 CONECT 102 30 CONECT 103 31 CONECT 104 32 CONECT 105 33 CONECT 106 34 CONECT 107 35 CONECT 108 36 CONECT 109 37 CONECT 110 38 CONECT 111 39 CONECT 112 40 CONECT 113 41 CONECT 114 42 CONECT 115 43 CONECT 116 47 CONECT 117 47 CONECT 118 48 CONECT 119 48 CONECT 120 49 CONECT 121 49 CONECT 122 50 CONECT 123 50 CONECT 124 51 CONECT 125 51 CONECT 126 52 CONECT 127 52 CONECT 128 53 CONECT 129 53 CONECT 130 54 CONECT 131 54 CONECT 132 55 CONECT 133 55 CONECT 134 56 CONECT 135 56 CONECT 136 57 CONECT 137 57 CONECT 138 58 CONECT 139 59 CONECT 140 59 CONECT 141 59 CONECT 142 60 CONECT 143 60 CONECT 144 60 MASTER 0 0 0 0 0 0 0 0 144 0 290 0 END SMILES for NP0003305 (GGL.1)[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0003305 (GGL.1)InChI=1S/C45H84O15/c1-31(2)23-19-15-11-7-5-9-13-17-21-25-36(47)55-28-33(58-37(48)26-22-18-14-10-6-8-12-16-20-24-32(3)4)29-56-44-43(54)41(52)39(50)35(60-44)30-57-45-42(53)40(51)38(49)34(27-46)59-45/h31-35,38-46,49-54H,5-30H2,1-4H3/t33-,34+,35-,38+,39-,40+,41-,42-,43+,44-,45+/m1/s1 3D Structure for NP0003305 (GGL.1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-1-[(13-methyltetradecanoyl)oxy]-3-{[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl 13-methyltetradecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-1-[(13-methyltetradecanoyl)oxy]-3-{[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl 13-methyltetradecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CCCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCC(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C45H84O15/c1-31(2)23-19-15-11-7-5-9-13-17-21-25-36(47)55-28-33(58-37(48)26-22-18-14-10-6-8-12-16-20-24-32(3)4)29-56-44-43(54)41(52)39(50)35(60-44)30-57-45-42(53)40(51)38(49)34(27-46)59-45/h31-35,38-46,49-54H,5-30H2,1-4H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XUDTZIRAIGIFLQ-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA018522 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444393 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588248 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
