Showing NP-Card for GGL 1 (NP0003302)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:32:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:46:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003302 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 (2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6R)-6-{2,3-bis[(14-methylhexadecyl)oxy]propoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003302 (GGL 1)
Mrv1652307012117083D
158159 0 0 0 0 999 V2000
-3.3218 -3.8109 3.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8014 -2.8088 2.9363 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1654 -2.3760 3.3369 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1237 -1.7254 4.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8528 -1.4470 2.3581 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0084 -2.0819 1.0094 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7206 -1.3105 0.0018 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1577 0.0371 -0.4143 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0841 0.6167 -1.4366 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8294 1.8978 -2.0557 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7189 3.1321 -1.1865 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6458 4.3479 -2.0399 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5688 4.5479 -2.9977 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1937 4.8283 -2.6252 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3851 3.9284 -1.7598 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9621 4.5494 -1.6632 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1361 3.6822 -0.7359 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1335 4.1403 -0.6378 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9721 3.5265 0.2181 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7296 3.7474 1.6722 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9397 3.1906 2.4107 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9392 1.8065 2.3517 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0932 1.3511 3.0103 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8773 0.5679 2.1955 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9099 0.0110 2.8611 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9648 -1.4970 2.7970 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0643 -2.0261 1.5403 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1214 -3.4092 1.5828 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2846 -3.8954 1.0233 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4509 -3.5651 -0.2936 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2232 -2.2979 -0.4766 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5004 -2.3440 0.0519 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1690 -3.5119 -1.0984 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4028 -3.8611 -2.4299 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2274 -4.5377 -0.4874 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0366 -4.6503 -1.1988 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9437 -4.0685 0.9257 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5646 -5.2025 1.6544 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0197 0.3694 4.3269 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5603 1.6203 4.5305 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7247 0.1322 5.0673 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6513 -1.2042 5.4628 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5827 0.5328 4.2040 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7339 1.3495 4.9481 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4552 3.3650 2.1055 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2596 4.2821 2.7517 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5528 3.5726 3.0716 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4403 2.3740 3.9320 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5976 1.2785 3.3992 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0410 0.7139 2.0705 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0388 -0.3583 1.7090 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3740 -1.0393 0.3832 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3193 -2.0893 0.1193 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5372 -2.8389 -1.1463 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5344 -1.9891 -2.3840 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8075 -1.2783 -2.5392 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7809 -0.4436 -3.7995 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1424 0.2302 -3.8873 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2697 1.0945 -5.1048 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2370 2.1754 -5.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2612 0.2832 -6.3826 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3917 1.2144 -7.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9104 -3.2302 4.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4440 -4.3701 3.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1084 -4.5217 4.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0551 -2.0182 2.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7952 -3.3837 1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7828 -3.3007 3.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0182 -1.0735 4.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2429 -1.0928 4.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1029 -2.5264 5.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3732 -0.4653 2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8842 -1.2917 2.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5712 -3.0396 1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0322 -2.4323 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7906 -1.1804 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8246 -1.9577 -0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1284 -0.0334 -0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1822 0.6875 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2221 -0.1403 -2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1424 0.6338 -1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6574 2.1137 -2.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9119 1.9183 -2.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7069 3.1921 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9549 3.0328 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6032 5.2241 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6783 4.4492 -2.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5633 3.7309 -3.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9110 5.4400 -3.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1887 5.8656 -2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5486 5.0711 -3.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7960 3.8515 -0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2886 2.9330 -2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1232 5.5581 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5457 4.5762 -2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0905 2.6799 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6998 3.5517 0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9594 2.3809 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0587 3.7795 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7999 4.8799 1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8395 3.5213 1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0624 3.6061 3.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6987 2.2103 3.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8562 0.3869 2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0974 -1.9594 3.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8718 -1.8090 3.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0889 -3.7157 2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0651 -4.3790 -0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6543 -1.4464 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3395 -2.0666 -1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1987 -2.0033 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6829 -2.5253 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6452 -4.2760 -2.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7171 -5.5332 -0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2823 -4.9408 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0427 -3.4082 0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3161 -5.7176 1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7526 -0.3429 4.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3581 1.6114 5.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7603 0.8038 5.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7576 -1.4711 5.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0629 -0.3614 3.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2268 2.1365 5.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5209 5.1627 2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8444 4.6585 3.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1888 4.3233 3.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0993 3.3963 2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9605 2.7080 4.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4677 2.0672 4.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7092 0.4188 4.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5398 1.5427 3.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0285 0.2136 2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1783 1.4558 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0870 0.1801 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9305 -1.0647 2.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3288 -1.5925 0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4376 -0.3283 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2436 -2.8087 0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6654 -1.5666 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5356 -3.3197 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1963 -3.6849 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3408 -1.2519 -2.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6359 -2.6309 -3.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5661 -2.0651 -2.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9400 -0.5949 -1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0437 0.2863 -3.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6417 -1.1348 -4.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2769 0.8917 -3.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8901 -0.5588 -3.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2647 1.5901 -5.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2793 1.8662 -5.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9636 2.3781 -4.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6218 3.1276 -5.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1298 -0.4048 -6.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3481 -0.3624 -6.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8367 2.1560 -7.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4831 1.3941 -7.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0305 0.7263 -8.4959 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
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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
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
43 23 1 0 0 0 0
37 28 1 0 0 0 0
1 63 1 0 0 0 0
1 64 1 0 0 0 0
1 65 1 0 0 0 0
2 66 1 0 0 0 0
2 67 1 0 0 0 0
3 68 1 1 0 0 0
4 69 1 0 0 0 0
4 70 1 0 0 0 0
4 71 1 0 0 0 0
5 72 1 0 0 0 0
5 73 1 0 0 0 0
6 74 1 0 0 0 0
6 75 1 0 0 0 0
7 76 1 0 0 0 0
7 77 1 0 0 0 0
8 78 1 0 0 0 0
8 79 1 0 0 0 0
9 80 1 0 0 0 0
9 81 1 0 0 0 0
10 82 1 0 0 0 0
10 83 1 0 0 0 0
11 84 1 0 0 0 0
11 85 1 0 0 0 0
12 86 1 0 0 0 0
12 87 1 0 0 0 0
13 88 1 0 0 0 0
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14 90 1 0 0 0 0
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15 92 1 0 0 0 0
15 93 1 0 0 0 0
16 94 1 0 0 0 0
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17 97 1 0 0 0 0
19 98 1 0 0 0 0
19 99 1 0 0 0 0
20100 1 6 0 0 0
21101 1 0 0 0 0
21102 1 0 0 0 0
23103 1 1 0 0 0
25104 1 6 0 0 0
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28107 1 1 0 0 0
30108 1 6 0 0 0
31109 1 0 0 0 0
31110 1 0 0 0 0
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62158 1 0 0 0 0
M END
3D MOL for NP0003302 (GGL 1)
RDKit 3D
158159 0 0 0 0 0 0 0 0999 V2000
-3.3218 -3.8109 3.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8014 -2.8088 2.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1654 -2.3760 3.3369 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1237 -1.7254 4.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8528 -1.4470 2.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0084 -2.0819 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7206 -1.3105 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1577 0.0371 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0841 0.6167 -1.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8294 1.8978 -2.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7189 3.1321 -1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6458 4.3479 -2.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5688 4.5479 -2.9977 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1937 4.8283 -2.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3851 3.9284 -1.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9621 4.5494 -1.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1361 3.6822 -0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1335 4.1403 -0.6378 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9721 3.5265 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7296 3.7474 1.6722 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9397 3.1906 2.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9392 1.8065 2.3517 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0932 1.3511 3.0103 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8773 0.5679 2.1955 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9099 0.0110 2.8611 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9648 -1.4970 2.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0643 -2.0261 1.5403 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1214 -3.4092 1.5828 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2846 -3.8954 1.0233 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4509 -3.5651 -0.2936 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2232 -2.2979 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5004 -2.3440 0.0519 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1690 -3.5119 -1.0984 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4028 -3.8611 -2.4299 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2274 -4.5377 -0.4874 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0366 -4.6503 -1.1988 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9437 -4.0685 0.9257 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5646 -5.2025 1.6544 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0197 0.3694 4.3269 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5603 1.6203 4.5305 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7247 0.1322 5.0673 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6513 -1.2042 5.4628 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5827 0.5328 4.2040 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7339 1.3495 4.9481 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4552 3.3650 2.1055 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2596 4.2821 2.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5528 3.5726 3.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4403 2.3740 3.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5976 1.2785 3.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0410 0.7139 2.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0388 -0.3583 1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3740 -1.0393 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3193 -2.0893 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5372 -2.8389 -1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0003302 (GGL 1)
Mrv1652307012117083D
158159 0 0 0 0 999 V2000
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2.8901 -0.5588 -3.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2647 1.5901 -5.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2793 1.8662 -5.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9636 2.3781 -4.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6218 3.1276 -5.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1298 -0.4048 -6.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3481 -0.3624 -6.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8367 2.1560 -7.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4831 1.3941 -7.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0305 0.7263 -8.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
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43 44 1 0 0 0 0
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51 52 1 0 0 0 0
52 53 1 0 0 0 0
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54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
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61 62 1 0 0 0 0
43 23 1 0 0 0 0
37 28 1 0 0 0 0
1 63 1 0 0 0 0
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2 66 1 0 0 0 0
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3 68 1 1 0 0 0
4 69 1 0 0 0 0
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9 81 1 0 0 0 0
10 82 1 0 0 0 0
10 83 1 0 0 0 0
11 84 1 0 0 0 0
11 85 1 0 0 0 0
12 86 1 0 0 0 0
12 87 1 0 0 0 0
13 88 1 0 0 0 0
13 89 1 0 0 0 0
14 90 1 0 0 0 0
14 91 1 0 0 0 0
15 92 1 0 0 0 0
15 93 1 0 0 0 0
16 94 1 0 0 0 0
16 95 1 0 0 0 0
17 96 1 0 0 0 0
17 97 1 0 0 0 0
19 98 1 0 0 0 0
19 99 1 0 0 0 0
20100 1 6 0 0 0
21101 1 0 0 0 0
21102 1 0 0 0 0
23103 1 1 0 0 0
25104 1 6 0 0 0
26105 1 0 0 0 0
26106 1 0 0 0 0
28107 1 1 0 0 0
30108 1 6 0 0 0
31109 1 0 0 0 0
31110 1 0 0 0 0
32111 1 0 0 0 0
33112 1 6 0 0 0
34113 1 0 0 0 0
35114 1 1 0 0 0
36115 1 0 0 0 0
37116 1 6 0 0 0
38117 1 0 0 0 0
39118 1 1 0 0 0
40119 1 0 0 0 0
41120 1 1 0 0 0
42121 1 0 0 0 0
43122 1 6 0 0 0
44123 1 0 0 0 0
46124 1 0 0 0 0
46125 1 0 0 0 0
47126 1 0 0 0 0
47127 1 0 0 0 0
48128 1 0 0 0 0
48129 1 0 0 0 0
49130 1 0 0 0 0
49131 1 0 0 0 0
50132 1 0 0 0 0
50133 1 0 0 0 0
51134 1 0 0 0 0
51135 1 0 0 0 0
52136 1 0 0 0 0
52137 1 0 0 0 0
53138 1 0 0 0 0
53139 1 0 0 0 0
54140 1 0 0 0 0
54141 1 0 0 0 0
55142 1 0 0 0 0
55143 1 0 0 0 0
56144 1 0 0 0 0
56145 1 0 0 0 0
57146 1 0 0 0 0
57147 1 0 0 0 0
58148 1 0 0 0 0
58149 1 0 0 0 0
59150 1 1 0 0 0
60151 1 0 0 0 0
60152 1 0 0 0 0
60153 1 0 0 0 0
61154 1 0 0 0 0
61155 1 0 0 0 0
62156 1 0 0 0 0
62157 1 0 0 0 0
62158 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003302
> <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([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])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])OC([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])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([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/C49H96O13/c1-5-37(3)29-25-21-17-13-9-7-11-15-19-23-27-31-57-34-39(58-32-28-24-20-16-12-8-10-14-18-22-26-30-38(4)6-2)35-59-48-47(56)45(54)43(52)41(62-48)36-60-49-46(55)44(53)42(51)40(33-50)61-49/h37-56H,5-36H2,1-4H3/t37-,38-,39-,40-,41-,42-,43-,44+,45+,46-,47-,48-,49-/m1/s1
> <INCHI_KEY>
SJHIYHMEUJZKFH-ACZLAUBYSA-N
> <FORMULA>
C49H96O13
> <MOLECULAR_WEIGHT>
893.294
> <EXACT_MASS>
892.685093151
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
158
> <JCHEM_AVERAGE_POLARIZABILITY>
103.76115493806014
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-[(2R)-2,3-bis({[(14R)-14-methylhexadecyl]oxy})propoxy]-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
7.36
> <JCHEM_LOGP>
9.79705187533333
> <ALOGPS_LOGS>
-5.87
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.432925063806522
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.9107005469517
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401
> <JCHEM_POLAR_SURFACE_AREA>
196.98999999999998
> <JCHEM_REFRACTIVITY>
242.11350000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.21e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-[(2R)-2,3-bis({[(14R)-14-methylhexadecyl]oxy})propoxy]-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003302 (GGL 1)
RDKit 3D
158159 0 0 0 0 0 0 0 0999 V2000
-3.3218 -3.8109 3.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8014 -2.8088 2.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9397 3.1906 2.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9392 1.8065 2.3517 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0932 1.3511 3.0103 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8773 0.5679 2.1955 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.2846 -3.8954 1.0233 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.5603 1.6203 4.5305 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7247 0.1322 5.0673 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6513 -1.2042 5.4628 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5827 0.5328 4.2040 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.4403 2.3740 3.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1424 0.2302 -3.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2370 2.1754 -5.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2612 0.2832 -6.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3917 1.2144 -7.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9594 2.3809 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0587 3.7795 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7999 4.8799 1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8395 3.5213 1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0624 3.6061 3.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6987 2.2103 3.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8562 0.3869 2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0974 -1.9594 3.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 71 1 0
5 72 1 0
5 73 1 0
6 74 1 0
6 75 1 0
7 76 1 0
7 77 1 0
8 78 1 0
8 79 1 0
9 80 1 0
9 81 1 0
10 82 1 0
10 83 1 0
11 84 1 0
11 85 1 0
12 86 1 0
12 87 1 0
13 88 1 0
13 89 1 0
14 90 1 0
14 91 1 0
15 92 1 0
15 93 1 0
16 94 1 0
16 95 1 0
17 96 1 0
17 97 1 0
19 98 1 0
19 99 1 0
20100 1 6
21101 1 0
21102 1 0
23103 1 1
25104 1 6
26105 1 0
26106 1 0
28107 1 1
30108 1 6
31109 1 0
31110 1 0
32111 1 0
33112 1 6
34113 1 0
35114 1 1
36115 1 0
37116 1 6
38117 1 0
39118 1 1
40119 1 0
41120 1 1
42121 1 0
43122 1 6
44123 1 0
46124 1 0
46125 1 0
47126 1 0
47127 1 0
48128 1 0
48129 1 0
49130 1 0
49131 1 0
50132 1 0
50133 1 0
51134 1 0
51135 1 0
52136 1 0
52137 1 0
53138 1 0
53139 1 0
54140 1 0
54141 1 0
55142 1 0
55143 1 0
56144 1 0
56145 1 0
57146 1 0
57147 1 0
58148 1 0
58149 1 0
59150 1 1
60151 1 0
60152 1 0
60153 1 0
61154 1 0
61155 1 0
62156 1 0
62157 1 0
62158 1 0
M END
PDB for NP0003302 (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 -3.322 -3.811 4.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.801 -2.809 2.936 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.165 -2.376 3.337 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.124 -1.725 4.685 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.853 -1.447 2.358 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.008 -2.082 1.009 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.721 -1.311 0.002 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.158 0.037 -0.414 0.00 0.00 C+0 HETATM 9 C UNK 0 -7.084 0.617 -1.437 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.829 1.898 -2.056 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.719 3.132 -1.187 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.646 4.348 -2.040 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.569 4.548 -2.998 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.194 4.828 -2.625 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.385 3.928 -1.760 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.962 4.549 -1.663 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.136 3.682 -0.736 0.00 0.00 C+0 HETATM 18 O UNK 0 0.134 4.140 -0.638 0.00 0.00 O+0 HETATM 19 C UNK 0 0.972 3.527 0.218 0.00 0.00 C+0 HETATM 20 C UNK 0 0.730 3.747 1.672 0.00 0.00 C+0 HETATM 21 C UNK 0 1.940 3.191 2.411 0.00 0.00 C+0 HETATM 22 O UNK 0 1.939 1.807 2.352 0.00 0.00 O+0 HETATM 23 C UNK 0 3.093 1.351 3.010 0.00 0.00 C+0 HETATM 24 O UNK 0 3.877 0.568 2.196 0.00 0.00 O+0 HETATM 25 C UNK 0 4.910 0.011 2.861 0.00 0.00 C+0 HETATM 26 C UNK 0 4.965 -1.497 2.797 0.00 0.00 C+0 HETATM 27 O UNK 0 5.064 -2.026 1.540 0.00 0.00 O+0 HETATM 28 C UNK 0 5.121 -3.409 1.583 0.00 0.00 C+0 HETATM 29 O UNK 0 6.285 -3.895 1.023 0.00 0.00 O+0 HETATM 30 C UNK 0 6.451 -3.565 -0.294 0.00 0.00 C+0 HETATM 31 C UNK 0 7.223 -2.298 -0.477 0.00 0.00 C+0 HETATM 32 O UNK 0 8.500 -2.344 0.052 0.00 0.00 O+0 HETATM 33 C UNK 0 5.169 -3.512 -1.098 0.00 0.00 C+0 HETATM 34 O UNK 0 5.403 -3.861 -2.430 0.00 0.00 O+0 HETATM 35 C UNK 0 4.227 -4.538 -0.487 0.00 0.00 C+0 HETATM 36 O UNK 0 3.037 -4.650 -1.199 0.00 0.00 O+0 HETATM 37 C UNK 0 3.944 -4.069 0.926 0.00 0.00 C+0 HETATM 38 O UNK 0 3.565 -5.202 1.654 0.00 0.00 O+0 HETATM 39 C UNK 0 5.020 0.369 4.327 0.00 0.00 C+0 HETATM 40 O UNK 0 5.560 1.620 4.531 0.00 0.00 O+0 HETATM 41 C UNK 0 3.725 0.132 5.067 0.00 0.00 C+0 HETATM 42 O UNK 0 3.651 -1.204 5.463 0.00 0.00 O+0 HETATM 43 C UNK 0 2.583 0.533 4.204 0.00 0.00 C+0 HETATM 44 O UNK 0 1.734 1.349 4.948 0.00 0.00 O+0 HETATM 45 O UNK 0 -0.455 3.365 2.106 0.00 0.00 O+0 HETATM 46 C UNK 0 -1.260 4.282 2.752 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.553 3.573 3.072 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.440 2.374 3.932 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.598 1.278 3.399 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.041 0.714 2.071 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.039 -0.358 1.709 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.374 -1.039 0.383 0.00 0.00 C+0 HETATM 53 C UNK 0 -0.319 -2.089 0.119 0.00 0.00 C+0 HETATM 54 C UNK 0 -0.537 -2.839 -1.146 0.00 0.00 C+0 HETATM 55 C UNK 0 -0.534 -1.989 -2.384 0.00 0.00 C+0 HETATM 56 C UNK 0 0.808 -1.278 -2.539 0.00 0.00 C+0 HETATM 57 C UNK 0 0.781 -0.444 -3.800 0.00 0.00 C+0 HETATM 58 C UNK 0 2.142 0.230 -3.887 0.00 0.00 C+0 HETATM 59 C UNK 0 2.270 1.095 -5.105 0.00 0.00 C+0 HETATM 60 C UNK 0 1.237 2.175 -5.103 0.00 0.00 C+0 HETATM 61 C UNK 0 2.261 0.283 -6.383 0.00 0.00 C+0 HETATM 62 C UNK 0 2.392 1.214 -7.568 0.00 0.00 C+0 HETATM 63 H UNK 0 -2.910 -3.230 4.828 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.444 -4.370 3.563 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.108 -4.522 4.268 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.055 -2.018 2.935 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.795 -3.384 1.982 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.783 -3.301 3.453 0.00 0.00 H+0 HETATM 69 H UNK 0 -6.018 -1.073 4.814 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.243 -1.093 4.862 0.00 0.00 H+0 HETATM 71 H UNK 0 -5.103 -2.526 5.480 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.373 -0.465 2.357 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.884 -1.292 2.760 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.571 -3.040 1.186 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.032 -2.432 0.593 0.00 0.00 H+0 HETATM 76 H UNK 0 -7.791 -1.180 0.349 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.825 -1.958 -0.924 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.128 -0.033 -0.769 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.182 0.688 0.483 0.00 0.00 H+0 HETATM 80 H UNK 0 -7.222 -0.140 -2.290 0.00 0.00 H+0 HETATM 81 H UNK 0 -8.142 0.634 -1.013 0.00 0.00 H+0 HETATM 82 H UNK 0 -7.657 2.114 -2.788 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.912 1.918 -2.700 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.707 3.192 -0.638 0.00 0.00 H+0 HETATM 85 H UNK 0 -5.955 3.033 -0.410 0.00 0.00 H+0 HETATM 86 H UNK 0 -6.603 5.224 -1.306 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.678 4.449 -2.511 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.563 3.731 -3.808 0.00 0.00 H+0 HETATM 89 H UNK 0 -5.911 5.440 -3.661 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.189 5.866 -2.126 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.549 5.071 -3.556 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.796 3.852 -0.750 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.289 2.933 -2.191 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.123 5.558 -1.270 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.546 4.576 -2.672 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.091 2.680 -1.244 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.700 3.552 0.163 0.00 0.00 H+0 HETATM 98 H UNK 0 0.959 2.381 0.063 0.00 0.00 H+0 HETATM 99 H UNK 0 2.059 3.780 -0.038 0.00 0.00 H+0 HETATM 100 H UNK 0 0.800 4.880 1.850 0.00 0.00 H+0 HETATM 101 H UNK 0 2.840 3.521 1.818 0.00 0.00 H+0 HETATM 102 H UNK 0 2.062 3.606 3.408 0.00 0.00 H+0 HETATM 103 H UNK 0 3.699 2.210 3.368 0.00 0.00 H+0 HETATM 104 H UNK 0 5.856 0.387 2.374 0.00 0.00 H+0 HETATM 105 H UNK 0 4.097 -1.959 3.300 0.00 0.00 H+0 HETATM 106 H UNK 0 5.872 -1.809 3.373 0.00 0.00 H+0 HETATM 107 H UNK 0 5.089 -3.716 2.653 0.00 0.00 H+0 HETATM 108 H UNK 0 7.065 -4.379 -0.783 0.00 0.00 H+0 HETATM 109 H UNK 0 6.654 -1.446 -0.063 0.00 0.00 H+0 HETATM 110 H UNK 0 7.340 -2.067 -1.572 0.00 0.00 H+0 HETATM 111 H UNK 0 9.199 -2.003 -0.587 0.00 0.00 H+0 HETATM 112 H UNK 0 4.683 -2.525 -1.070 0.00 0.00 H+0 HETATM 113 H UNK 0 4.645 -4.276 -2.871 0.00 0.00 H+0 HETATM 114 H UNK 0 4.717 -5.533 -0.513 0.00 0.00 H+0 HETATM 115 H UNK 0 2.282 -4.941 -0.632 0.00 0.00 H+0 HETATM 116 H UNK 0 3.043 -3.408 0.914 0.00 0.00 H+0 HETATM 117 H UNK 0 4.316 -5.718 1.992 0.00 0.00 H+0 HETATM 118 H UNK 0 5.753 -0.343 4.835 0.00 0.00 H+0 HETATM 119 H UNK 0 6.358 1.611 5.099 0.00 0.00 H+0 HETATM 120 H UNK 0 3.760 0.804 5.958 0.00 0.00 H+0 HETATM 121 H UNK 0 2.758 -1.471 5.763 0.00 0.00 H+0 HETATM 122 H UNK 0 2.063 -0.361 3.852 0.00 0.00 H+0 HETATM 123 H UNK 0 2.227 2.136 5.290 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.521 5.163 2.133 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.844 4.659 3.700 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.189 4.323 3.623 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.099 3.396 2.121 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.960 2.708 4.896 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.468 2.067 4.227 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.709 0.419 4.142 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.540 1.543 3.460 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.029 0.214 2.185 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.178 1.456 1.277 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.087 0.180 1.503 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.931 -1.065 2.543 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.329 -1.593 0.588 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.438 -0.328 -0.437 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.244 -2.809 0.957 0.00 0.00 H+0 HETATM 139 H UNK 0 0.665 -1.567 0.073 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.536 -3.320 -1.092 0.00 0.00 H+0 HETATM 141 H UNK 0 0.196 -3.685 -1.226 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.341 -1.252 -2.285 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.636 -2.631 -3.278 0.00 0.00 H+0 HETATM 144 H UNK 0 1.566 -2.065 -2.611 0.00 0.00 H+0 HETATM 145 H UNK 0 0.940 -0.595 -1.696 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.044 0.286 -3.773 0.00 0.00 H+0 HETATM 147 H UNK 0 0.642 -1.135 -4.654 0.00 0.00 H+0 HETATM 148 H UNK 0 2.277 0.892 -3.001 0.00 0.00 H+0 HETATM 149 H UNK 0 2.890 -0.559 -3.818 0.00 0.00 H+0 HETATM 150 H UNK 0 3.265 1.590 -5.051 0.00 0.00 H+0 HETATM 151 H UNK 0 0.279 1.866 -5.598 0.00 0.00 H+0 HETATM 152 H UNK 0 0.964 2.378 -4.032 0.00 0.00 H+0 HETATM 153 H UNK 0 1.622 3.128 -5.523 0.00 0.00 H+0 HETATM 154 H UNK 0 3.130 -0.405 -6.421 0.00 0.00 H+0 HETATM 155 H UNK 0 1.348 -0.362 -6.453 0.00 0.00 H+0 HETATM 156 H UNK 0 1.837 2.156 -7.427 0.00 0.00 H+0 HETATM 157 H UNK 0 3.483 1.394 -7.724 0.00 0.00 H+0 HETATM 158 H UNK 0 2.030 0.726 -8.496 0.00 0.00 H+0 CONECT 1 2 63 64 65 CONECT 2 1 3 66 67 CONECT 3 2 4 5 68 CONECT 4 3 69 70 71 CONECT 5 3 6 72 73 CONECT 6 5 7 74 75 CONECT 7 6 8 76 77 CONECT 8 7 9 78 79 CONECT 9 8 10 80 81 CONECT 10 9 11 82 83 CONECT 11 10 12 84 85 CONECT 12 11 13 86 87 CONECT 13 12 14 88 89 CONECT 14 13 15 90 91 CONECT 15 14 16 92 93 CONECT 16 15 17 94 95 CONECT 17 16 18 96 97 CONECT 18 17 19 CONECT 19 18 20 98 99 CONECT 20 19 21 45 100 CONECT 21 20 22 101 102 CONECT 22 21 23 CONECT 23 22 24 43 103 CONECT 24 23 25 CONECT 25 24 26 39 104 CONECT 26 25 27 105 106 CONECT 27 26 28 CONECT 28 27 29 37 107 CONECT 29 28 30 CONECT 30 29 31 33 108 CONECT 31 30 32 109 110 CONECT 32 31 111 CONECT 33 30 34 35 112 CONECT 34 33 113 CONECT 35 33 36 37 114 CONECT 36 35 115 CONECT 37 35 38 28 116 CONECT 38 37 117 CONECT 39 25 40 41 118 CONECT 40 39 119 CONECT 41 39 42 43 120 CONECT 42 41 121 CONECT 43 41 44 23 122 CONECT 44 43 123 CONECT 45 20 46 CONECT 46 45 47 124 125 CONECT 47 46 48 126 127 CONECT 48 47 49 128 129 CONECT 49 48 50 130 131 CONECT 50 49 51 132 133 CONECT 51 50 52 134 135 CONECT 52 51 53 136 137 CONECT 53 52 54 138 139 CONECT 54 53 55 140 141 CONECT 55 54 56 142 143 CONECT 56 55 57 144 145 CONECT 57 56 58 146 147 CONECT 58 57 59 148 149 CONECT 59 58 60 61 150 CONECT 60 59 151 152 153 CONECT 61 59 62 154 155 CONECT 62 61 156 157 158 CONECT 63 1 CONECT 64 1 CONECT 65 1 CONECT 66 2 CONECT 67 2 CONECT 68 3 CONECT 69 4 CONECT 70 4 CONECT 71 4 CONECT 72 5 CONECT 73 5 CONECT 74 6 CONECT 75 6 CONECT 76 7 CONECT 77 7 CONECT 78 8 CONECT 79 8 CONECT 80 9 CONECT 81 9 CONECT 82 10 CONECT 83 10 CONECT 84 11 CONECT 85 11 CONECT 86 12 CONECT 87 12 CONECT 88 13 CONECT 89 13 CONECT 90 14 CONECT 91 14 CONECT 92 15 CONECT 93 15 CONECT 94 16 CONECT 95 16 CONECT 96 17 CONECT 97 17 CONECT 98 19 CONECT 99 19 CONECT 100 20 CONECT 101 21 CONECT 102 21 CONECT 103 23 CONECT 104 25 CONECT 105 26 CONECT 106 26 CONECT 107 28 CONECT 108 30 CONECT 109 31 CONECT 110 31 CONECT 111 32 CONECT 112 33 CONECT 113 34 CONECT 114 35 CONECT 115 36 CONECT 116 37 CONECT 117 38 CONECT 118 39 CONECT 119 40 CONECT 120 41 CONECT 121 42 CONECT 122 43 CONECT 123 44 CONECT 124 46 CONECT 125 46 CONECT 126 47 CONECT 127 47 CONECT 128 48 CONECT 129 48 CONECT 130 49 CONECT 131 49 CONECT 132 50 CONECT 133 50 CONECT 134 51 CONECT 135 51 CONECT 136 52 CONECT 137 52 CONECT 138 53 CONECT 139 53 CONECT 140 54 CONECT 141 54 CONECT 142 55 CONECT 143 55 CONECT 144 56 CONECT 145 56 CONECT 146 57 CONECT 147 57 CONECT 148 58 CONECT 149 58 CONECT 150 59 CONECT 151 60 CONECT 152 60 CONECT 153 60 CONECT 154 61 CONECT 155 61 CONECT 156 62 CONECT 157 62 CONECT 158 62 MASTER 0 0 0 0 0 0 0 0 158 0 318 0 END SMILES for NP0003302 (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([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])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])OC([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])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([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 NP0003302 (GGL 1)InChI=1S/C49H96O13/c1-5-37(3)29-25-21-17-13-9-7-11-15-19-23-27-31-57-34-39(58-32-28-24-20-16-12-8-10-14-18-22-26-30-38(4)6-2)35-59-48-47(56)45(54)43(52)41(62-48)36-60-49-46(55)44(53)42(51)40(33-50)61-49/h37-56H,5-36H2,1-4H3/t37-,38-,39-,40-,41-,42-,43-,44+,45+,46-,47-,48-,49-/m1/s1 3D Structure for NP0003302 (GGL 1) | 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| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[(2R)-2,3-bis({[(14R)-14-methylhexadecyl]oxy})propoxy]-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4S,5S,6R)-2-[(2R)-2,3-bis({[(14R)-14-methylhexadecyl]oxy})propoxy]-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)CCCCCCCCCCCCCOCC(CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)OCCCCCCCCCCCCCC(C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C49H96O13/c1-5-37(3)29-25-21-17-13-9-7-11-15-19-23-27-31-57-34-39(58-32-28-24-20-16-12-8-10-14-18-22-26-30-38(4)6-2)35-59-48-47(56)45(54)43(52)41(62-48)36-60-49-46(55)44(53)42(51)40(33-50)61-49/h37-56H,5-36H2,1-4H3/t37?,38?,39?,40-,41-,42-,43-,44+,45+,46-,47-,48-,49-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SJHIYHMEUJZKFH-ACZLAUBYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA005002 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445090 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584485 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
