Showing NP-Card for Glucolipsin B (NP0001658)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-09-23 02:00:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-08-10 02:56:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0001658 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Glucolipsin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Glucolipsin B is found in Streptomyces, Streptomyces purpurogeneiscleroticus and Streptomyces purpurogeneiscleroticus WC71634. It was first documented in 1999 (PMID: 10348039). Based on a literature review very few articles have been published on 9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3-(13-methyltetradecyl)-14-(12-methyltridecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1⁸,¹²]Tetracosane-5,16-dione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0001658 (Glucolipsin B)
Mrv1652307012117043D
153155 0 0 0 0 999 V2000
-12.3367 0.8764 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7386 1.0351 -0.8140 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.1539 1.6144 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8098 -0.3147 -1.5018 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3897 -0.9260 -1.3912 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4382 -2.2446 -2.0519 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1711 -3.0004 -2.1342 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4564 -3.4432 -0.9436 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9125 -2.4613 0.0207 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9376 -1.4706 -0.5940 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4940 -0.5508 0.5209 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5029 0.4576 -0.0275 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0330 1.4081 1.0521 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3588 0.7865 2.1999 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1241 0.0190 2.0639 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8630 0.6631 1.6108 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8978 -0.3612 1.6259 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9603 -0.2613 2.6103 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5358 0.9910 2.9580 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7214 0.9795 3.5355 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7213 1.4054 2.4747 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0773 0.3144 1.6538 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8830 0.4454 0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5521 -0.5259 0.1355 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0170 1.7368 -0.2036 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0104 2.6170 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2111 1.5071 -1.6543 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5429 1.7400 -2.2438 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6235 0.8758 -1.6740 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9329 1.1828 -2.3943 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4241 2.5603 -2.2501 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7540 3.1109 -0.9305 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8443 2.5533 -0.1230 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7934 1.1434 0.3209 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0460 0.8186 1.1749 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9101 -0.6388 1.5676 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1057 -1.0209 2.3586 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4028 -0.9520 1.6680 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6512 -1.8858 0.5474 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0889 -1.6313 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7675 -1.8042 -0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8228 0.1848 -1.9137 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1203 0.0575 -3.1135 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8902 0.6362 -3.0254 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1233 -0.2673 -3.2303 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5081 0.3266 -2.9473 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8139 0.3661 -1.6156 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6669 1.1116 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6661 1.6772 -0.0238 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8854 1.4061 0.3558 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8365 2.9276 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0113 -1.4982 -2.3555 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0901 -1.2082 -1.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2705 -2.2482 -2.6838 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0086 -3.4741 -3.2895 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1631 -1.3786 -3.5174 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0030 -1.5829 -4.8871 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1108 -0.3277 4.1696 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9808 -1.0787 3.3605 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0362 -1.1140 4.6996 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3104 -2.4605 4.7556 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3044 -0.9831 3.8951 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8995 -2.2140 3.6235 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6381 -0.1206 1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2218 0.9516 0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7635 1.6363 1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1015 1.7319 -1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7561 1.2412 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0706 2.7040 -0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6330 1.3176 -1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5408 -0.9487 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0353 -0.1688 -2.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6891 -0.1955 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2544 -0.9904 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8879 -2.0919 -3.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2444 -2.8450 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4603 -2.4586 -2.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3820 -3.9463 -2.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5780 -4.1075 -1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1454 -4.1210 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2112 -3.0814 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6029 -1.9435 0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4050 -0.8541 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0746 -2.0639 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4264 -0.0344 0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0586 -1.0769 1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0402 1.0711 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7184 -0.0952 -0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0291 1.8152 1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5987 2.2857 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1589 0.1555 2.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1781 1.6037 2.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2412 -0.9046 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9425 -0.4637 3.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5606 1.3761 2.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0335 -0.8007 2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7232 1.8020 4.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6265 1.8558 2.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2608 2.1767 1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9910 2.2183 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5090 3.2260 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4513 3.3411 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6761 2.0830 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4941 2.2071 -2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4886 1.5162 -3.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8419 2.8311 -2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7228 0.9516 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4033 -0.1942 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6327 0.3561 -2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5918 1.1214 -3.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3685 2.6296 -2.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7283 3.2513 -2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0272 4.2104 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8553 3.2162 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8890 3.1798 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8651 2.7397 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9338 0.9317 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8811 0.4467 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9323 0.9690 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0247 1.4623 2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0135 -0.6965 2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6517 -1.2657 0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1371 -0.3221 3.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9034 -2.0431 2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2350 -1.1049 2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6118 0.1223 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6666 -2.9538 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2369 -2.2029 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8053 -1.9740 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1313 -0.5477 -0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3596 -2.0877 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9737 -2.5836 -0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3873 -0.8036 -0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7364 0.6155 -3.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0775 -0.6130 -4.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2195 -0.3219 -3.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5278 1.2921 -3.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7675 1.1652 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2946 3.1990 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4452 3.4516 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7813 3.2541 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8481 -2.1589 -2.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6675 -1.6029 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7720 -2.4796 -1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4098 -3.9775 -2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2174 -1.7303 -3.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4398 -2.4208 -5.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7554 -0.0484 5.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6725 -2.0274 3.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2347 -0.8202 5.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3308 -3.0642 4.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9900 -0.3194 4.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3314 -2.2429 2.7556 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 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 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
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
27 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
45 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
20 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
50 16 1 0 0 0 0
62 18 1 0 0 0 0
56 43 1 0 0 0 0
1 64 1 0 0 0 0
1 65 1 0 0 0 0
1 66 1 0 0 0 0
2 67 1 6 0 0 0
3 68 1 0 0 0 0
3 69 1 0 0 0 0
3 70 1 0 0 0 0
4 71 1 0 0 0 0
4 72 1 0 0 0 0
5 73 1 0 0 0 0
5 74 1 0 0 0 0
6 75 1 0 0 0 0
6 76 1 0 0 0 0
7 77 1 0 0 0 0
7 78 1 0 0 0 0
8 79 1 0 0 0 0
8 80 1 0 0 0 0
9 81 1 0 0 0 0
9 82 1 0 0 0 0
10 83 1 0 0 0 0
10 84 1 0 0 0 0
11 85 1 0 0 0 0
11 86 1 0 0 0 0
12 87 1 0 0 0 0
12 88 1 0 0 0 0
13 89 1 0 0 0 0
13 90 1 0 0 0 0
14 91 1 0 0 0 0
14 92 1 0 0 0 0
15 93 1 0 0 0 0
15 94 1 0 0 0 0
16 95 1 1 0 0 0
18 96 1 6 0 0 0
20 97 1 1 0 0 0
21 98 1 0 0 0 0
21 99 1 0 0 0 0
25100 1 6 0 0 0
26101 1 0 0 0 0
26102 1 0 0 0 0
26103 1 0 0 0 0
27104 1 6 0 0 0
28105 1 0 0 0 0
28106 1 0 0 0 0
29107 1 0 0 0 0
29108 1 0 0 0 0
30109 1 0 0 0 0
30110 1 0 0 0 0
31111 1 0 0 0 0
31112 1 0 0 0 0
32113 1 0 0 0 0
32114 1 0 0 0 0
33115 1 0 0 0 0
33116 1 0 0 0 0
34117 1 0 0 0 0
34118 1 0 0 0 0
35119 1 0 0 0 0
35120 1 0 0 0 0
36121 1 0 0 0 0
36122 1 0 0 0 0
37123 1 0 0 0 0
37124 1 0 0 0 0
38125 1 0 0 0 0
38126 1 0 0 0 0
39127 1 1 0 0 0
40128 1 0 0 0 0
40129 1 0 0 0 0
40130 1 0 0 0 0
41131 1 0 0 0 0
41132 1 0 0 0 0
41133 1 0 0 0 0
43134 1 6 0 0 0
45135 1 6 0 0 0
46136 1 0 0 0 0
46137 1 0 0 0 0
50138 1 6 0 0 0
51139 1 0 0 0 0
51140 1 0 0 0 0
51141 1 0 0 0 0
52142 1 6 0 0 0
53143 1 0 0 0 0
54144 1 1 0 0 0
55145 1 0 0 0 0
56146 1 1 0 0 0
57147 1 0 0 0 0
58148 1 1 0 0 0
59149 1 0 0 0 0
60150 1 1 0 0 0
61151 1 0 0 0 0
62152 1 1 0 0 0
63153 1 0 0 0 0
M END
3D MOL for NP0001658 (Glucolipsin B)
RDKit 3D
153155 0 0 0 0 0 0 0 0999 V2000
-12.3367 0.8764 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7386 1.0351 -0.8140 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.1539 1.6144 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8098 -0.3147 -1.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3897 -0.9260 -1.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4382 -2.2446 -2.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1711 -3.0004 -2.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4564 -3.4432 -0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9125 -2.4613 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9376 -1.4706 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4940 -0.5508 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5029 0.4576 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0330 1.4081 1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3588 0.7865 2.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1241 0.0190 2.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8630 0.6631 1.6108 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8978 -0.3612 1.6259 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9603 -0.2613 2.6103 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5358 0.9910 2.9580 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7214 0.9795 3.5355 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7213 1.4054 2.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0773 0.3144 1.6538 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8830 0.4454 0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5521 -0.5259 0.1355 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0170 1.7368 -0.2036 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0104 2.6170 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2111 1.5071 -1.6543 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5429 1.7400 -2.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6235 0.8758 -1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9329 1.1828 -2.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4241 2.5603 -2.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7540 3.1109 -0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8443 2.5533 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7934 1.1434 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0460 0.8186 1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9101 -0.6388 1.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1057 -1.0209 2.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4028 -0.9520 1.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6512 -1.8858 0.5474 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0889 -1.6313 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7675 -1.8042 -0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8228 0.1848 -1.9137 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1203 0.0575 -3.1135 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8902 0.6362 -3.0254 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1233 -0.2673 -3.2303 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5081 0.3266 -2.9473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8139 0.3661 -1.6156 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6669 1.1116 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6661 1.6772 -0.0238 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8854 1.4061 0.3558 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8365 2.9276 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0113 -1.4982 -2.3555 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0901 -1.2082 -1.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2705 -2.2482 -2.6838 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0086 -3.4741 -3.2895 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1631 -1.3786 -3.5174 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0030 -1.5829 -4.8871 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1108 -0.3277 4.1696 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9808 -1.0787 3.3605 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0362 -1.1140 4.6996 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.6265 1.8558 2.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.5090 3.2260 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.6327 0.3561 -2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5918 1.1214 -3.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3685 2.6296 -2.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7283 3.2513 -2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0272 4.2104 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8553 3.2162 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8890 3.1798 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8651 2.7397 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9338 0.9317 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8811 0.4467 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9323 0.9690 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0247 1.4623 2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.1371 -0.3221 3.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.6118 0.1223 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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13 14 1 0
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30109 1 0
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35119 1 0
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57147 1 0
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60150 1 1
61151 1 0
62152 1 1
63153 1 0
M END
3D SDF for NP0001658 (Glucolipsin B)
Mrv1652307012117043D
153155 0 0 0 0 999 V2000
-12.3367 0.8764 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7386 1.0351 -0.8140 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.1539 1.6144 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.3897 -0.9260 -1.3912 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4382 -2.2446 -2.0519 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1711 -3.0004 -2.1342 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4564 -3.4432 -0.9436 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9125 -2.4613 0.0207 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9376 -1.4706 -0.5940 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4940 -0.5508 0.5209 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5029 0.4576 -0.0275 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0330 1.4081 1.0521 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3588 0.7865 2.1999 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1241 0.0190 2.0639 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8630 0.6631 1.6108 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8978 -0.3612 1.6259 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9603 -0.2613 2.6103 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5358 0.9910 2.9580 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7214 0.9795 3.5355 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7213 1.4054 2.4747 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0773 0.3144 1.6538 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8830 0.4454 0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5521 -0.5259 0.1355 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0170 1.7368 -0.2036 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.2111 1.5071 -1.6543 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5429 1.7400 -2.2438 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6235 0.8758 -1.6740 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9329 1.1828 -2.3943 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4241 2.5603 -2.2501 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7540 3.1109 -0.9305 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8443 2.5533 -0.1230 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7934 1.1434 0.3209 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0460 0.8186 1.1749 C 0 0 1 0 0 0 0 0 0 0 0 0
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12.4028 -0.9520 1.6680 C 0 0 2 0 0 0 0 0 0 0 0 0
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11.7675 -1.8042 -0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8228 0.1848 -1.9137 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1203 0.0575 -3.1135 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.1233 -0.2673 -3.2303 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5081 0.3266 -2.9473 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8139 0.3661 -1.6156 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6669 1.1116 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6661 1.6772 -0.0238 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8854 1.4061 0.3558 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8365 2.9276 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0113 -1.4982 -2.3555 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0901 -1.2082 -1.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2705 -2.2482 -2.6838 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0086 -3.4741 -3.2895 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.1108 -0.3277 4.1696 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9808 -1.0787 3.3605 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0362 -1.1140 4.6996 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3104 -2.4605 4.7556 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3044 -0.9831 3.8951 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8995 -2.2140 3.6235 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6381 -0.1206 1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2218 0.9516 0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7635 1.6363 1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1015 1.7319 -1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7561 1.2412 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0706 2.7040 -0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.5408 -0.9487 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5987 2.2857 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0335 -0.8007 2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7232 1.8020 4.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6265 1.8558 2.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2608 2.1767 1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9910 2.2183 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5090 3.2260 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4513 3.3411 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6761 2.0830 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4941 2.2071 -2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4886 1.5162 -3.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8419 2.8311 -2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7228 0.9516 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4033 -0.1942 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.2350 -1.1049 2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6118 0.1223 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6666 -2.9538 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
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16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 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
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
27 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
45 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
20 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
50 16 1 0 0 0 0
62 18 1 0 0 0 0
56 43 1 0 0 0 0
1 64 1 0 0 0 0
1 65 1 0 0 0 0
1 66 1 0 0 0 0
2 67 1 6 0 0 0
3 68 1 0 0 0 0
3 69 1 0 0 0 0
3 70 1 0 0 0 0
4 71 1 0 0 0 0
4 72 1 0 0 0 0
5 73 1 0 0 0 0
5 74 1 0 0 0 0
6 75 1 0 0 0 0
6 76 1 0 0 0 0
7 77 1 0 0 0 0
7 78 1 0 0 0 0
8 79 1 0 0 0 0
8 80 1 0 0 0 0
9 81 1 0 0 0 0
9 82 1 0 0 0 0
10 83 1 0 0 0 0
10 84 1 0 0 0 0
11 85 1 0 0 0 0
11 86 1 0 0 0 0
12 87 1 0 0 0 0
12 88 1 0 0 0 0
13 89 1 0 0 0 0
13 90 1 0 0 0 0
14 91 1 0 0 0 0
14 92 1 0 0 0 0
15 93 1 0 0 0 0
15 94 1 0 0 0 0
16 95 1 1 0 0 0
18 96 1 6 0 0 0
20 97 1 1 0 0 0
21 98 1 0 0 0 0
21 99 1 0 0 0 0
25100 1 6 0 0 0
26101 1 0 0 0 0
26102 1 0 0 0 0
26103 1 0 0 0 0
27104 1 6 0 0 0
28105 1 0 0 0 0
28106 1 0 0 0 0
29107 1 0 0 0 0
29108 1 0 0 0 0
30109 1 0 0 0 0
30110 1 0 0 0 0
31111 1 0 0 0 0
31112 1 0 0 0 0
32113 1 0 0 0 0
32114 1 0 0 0 0
33115 1 0 0 0 0
33116 1 0 0 0 0
34117 1 0 0 0 0
34118 1 0 0 0 0
35119 1 0 0 0 0
35120 1 0 0 0 0
36121 1 0 0 0 0
36122 1 0 0 0 0
37123 1 0 0 0 0
37124 1 0 0 0 0
38125 1 0 0 0 0
38126 1 0 0 0 0
39127 1 1 0 0 0
40128 1 0 0 0 0
40129 1 0 0 0 0
40130 1 0 0 0 0
41131 1 0 0 0 0
41132 1 0 0 0 0
41133 1 0 0 0 0
43134 1 6 0 0 0
45135 1 6 0 0 0
46136 1 0 0 0 0
46137 1 0 0 0 0
50138 1 6 0 0 0
51139 1 0 0 0 0
51140 1 0 0 0 0
51141 1 0 0 0 0
52142 1 6 0 0 0
53143 1 0 0 0 0
54144 1 1 0 0 0
55145 1 0 0 0 0
56146 1 1 0 0 0
57147 1 0 0 0 0
58148 1 1 0 0 0
59149 1 0 0 0 0
60150 1 1 0 0 0
61151 1 0 0 0 0
62152 1 1 0 0 0
63153 1 0 0 0 0
M END
> <DATABASE_ID>
NP0001658
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1([H])[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(O2)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])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[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])[H])[C@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C49H90O14/c1-32(2)26-22-18-14-10-7-8-12-16-20-24-28-36-34(5)46(56)58-30-39-41(51)43(53)45(55)49(63-39)61-37(29-25-21-17-13-9-11-15-19-23-27-33(3)4)35(6)47(57)59-31-38-40(50)42(52)44(54)48(60-36)62-38/h32-45,48-55H,7-31H2,1-6H3/t34-,35+,36-,37-,38-,39-,40+,41+,42+,43-,44+,45-,48+,49-/m1/s1
> <INCHI_KEY>
SZHMRPYSSMQZCP-UHFFFAOYSA-N
> <FORMULA>
C49H90O14
> <MOLECULAR_WEIGHT>
903.245
> <EXACT_MASS>
902.633057578
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
153
> <JCHEM_AVERAGE_POLARIZABILITY>
103.65262432917623
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3R,4R,8R,9R,10R,11R,12R,14R,15S,19R,20R,21S,22S)-9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3-(13-methyltetradecyl)-14-(12-methyltridecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1^{8,12}]tetracosane-5,16-dione
> <ALOGPS_LOGP>
6.02
> <JCHEM_LOGP>
9.943393793666667
> <ALOGPS_LOGS>
-5.14
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.434438561009976
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.911118931390952
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490852016756454
> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999998
> <JCHEM_REFRACTIVITY>
237.88760000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.55e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4R,8R,9R,10R,11R,12R,14R,15S,19R,20R,21S,22S)-9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3-(13-methyltetradecyl)-14-(12-methyltridecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1^{8,12}]tetracosane-5,16-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0001658 (Glucolipsin B)
RDKit 3D
153155 0 0 0 0 0 0 0 0999 V2000
-12.3367 0.8764 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7386 1.0351 -0.8140 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.1539 1.6144 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8098 -0.3147 -1.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3897 -0.9260 -1.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4382 -2.2446 -2.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1711 -3.0004 -2.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4564 -3.4432 -0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9125 -2.4613 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9376 -1.4706 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4940 -0.5508 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5029 0.4576 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0330 1.4081 1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3588 0.7865 2.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1241 0.0190 2.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8630 0.6631 1.6108 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8978 -0.3612 1.6259 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9603 -0.2613 2.6103 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5358 0.9910 2.9580 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7214 0.9795 3.5355 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7213 1.4054 2.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0773 0.3144 1.6538 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8830 0.4454 0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5521 -0.5259 0.1355 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0170 1.7368 -0.2036 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0104 2.6170 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2111 1.5071 -1.6543 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5429 1.7400 -2.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6235 0.8758 -1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9329 1.1828 -2.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4241 2.5603 -2.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7540 3.1109 -0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8443 2.5533 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7934 1.1434 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0460 0.8186 1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9101 -0.6388 1.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1057 -1.0209 2.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4028 -0.9520 1.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6512 -1.8858 0.5474 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0889 -1.6313 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7675 -1.8042 -0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8228 0.1848 -1.9137 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1203 0.0575 -3.1135 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8902 0.6362 -3.0254 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1233 -0.2673 -3.2303 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5081 0.3266 -2.9473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8139 0.3661 -1.6156 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6669 1.1116 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6661 1.6772 -0.0238 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8854 1.4061 0.3558 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8365 2.9276 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0113 -1.4982 -2.3555 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0901 -1.2082 -1.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2705 -2.2482 -2.6838 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0086 -3.4741 -3.2895 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1631 -1.3786 -3.5174 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0030 -1.5829 -4.8871 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1108 -0.3277 4.1696 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9808 -1.0787 3.3605 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0362 -1.1140 4.6996 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3104 -2.4605 4.7556 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3044 -0.9831 3.8951 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8995 -2.2140 3.6235 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6381 -0.1206 1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2218 0.9516 0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7635 1.6363 1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1015 1.7319 -1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7561 1.2412 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0706 2.7040 -0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6330 1.3176 -1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5408 -0.9487 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0353 -0.1688 -2.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6891 -0.1955 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2544 -0.9904 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8879 -2.0919 -3.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2444 -2.8450 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4603 -2.4586 -2.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3820 -3.9463 -2.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5780 -4.1075 -1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1454 -4.1210 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2112 -3.0814 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6029 -1.9435 0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4050 -0.8541 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0746 -2.0639 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4264 -0.0344 0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0586 -1.0769 1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0402 1.0711 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7184 -0.0952 -0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0291 1.8152 1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5987 2.2857 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1589 0.1555 2.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1781 1.6037 2.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2412 -0.9046 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9425 -0.4637 3.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5606 1.3761 2.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0335 -0.8007 2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7232 1.8020 4.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6265 1.8558 2.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2608 2.1767 1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9910 2.2183 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5090 3.2260 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4513 3.3411 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6761 2.0830 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4941 2.2071 -2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4886 1.5162 -3.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8419 2.8311 -2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7228 0.9516 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4033 -0.1942 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6327 0.3561 -2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5918 1.1214 -3.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3685 2.6296 -2.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7283 3.2513 -2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0272 4.2104 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8553 3.2162 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8890 3.1798 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8651 2.7397 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9338 0.9317 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8811 0.4467 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9323 0.9690 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0247 1.4623 2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0135 -0.6965 2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6517 -1.2657 0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1371 -0.3221 3.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9034 -2.0431 2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2350 -1.1049 2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6118 0.1223 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6666 -2.9538 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2369 -2.2029 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8053 -1.9740 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1313 -0.5477 -0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3596 -2.0877 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9737 -2.5836 -0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3873 -0.8036 -0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7364 0.6155 -3.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0775 -0.6130 -4.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2195 -0.3219 -3.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5278 1.2921 -3.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7675 1.1652 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2946 3.1990 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4452 3.4516 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7813 3.2541 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8481 -2.1589 -2.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6675 -1.6029 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7720 -2.4796 -1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4098 -3.9775 -2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2174 -1.7303 -3.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4398 -2.4208 -5.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7554 -0.0484 5.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6725 -2.0274 3.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2347 -0.8202 5.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3308 -3.0642 4.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9900 -0.3194 4.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3314 -2.2429 2.7556 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 1 0
16 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 2 0
23 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
39 41 1 0
27 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
45 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
20 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
50 16 1 0
62 18 1 0
56 43 1 0
1 64 1 0
1 65 1 0
1 66 1 0
2 67 1 6
3 68 1 0
3 69 1 0
3 70 1 0
4 71 1 0
4 72 1 0
5 73 1 0
5 74 1 0
6 75 1 0
6 76 1 0
7 77 1 0
7 78 1 0
8 79 1 0
8 80 1 0
9 81 1 0
9 82 1 0
10 83 1 0
10 84 1 0
11 85 1 0
11 86 1 0
12 87 1 0
12 88 1 0
13 89 1 0
13 90 1 0
14 91 1 0
14 92 1 0
15 93 1 0
15 94 1 0
16 95 1 1
18 96 1 6
20 97 1 1
21 98 1 0
21 99 1 0
25100 1 6
26101 1 0
26102 1 0
26103 1 0
27104 1 6
28105 1 0
28106 1 0
29107 1 0
29108 1 0
30109 1 0
30110 1 0
31111 1 0
31112 1 0
32113 1 0
32114 1 0
33115 1 0
33116 1 0
34117 1 0
34118 1 0
35119 1 0
35120 1 0
36121 1 0
36122 1 0
37123 1 0
37124 1 0
38125 1 0
38126 1 0
39127 1 1
40128 1 0
40129 1 0
40130 1 0
41131 1 0
41132 1 0
41133 1 0
43134 1 6
45135 1 6
46136 1 0
46137 1 0
50138 1 6
51139 1 0
51140 1 0
51141 1 0
52142 1 6
53143 1 0
54144 1 1
55145 1 0
56146 1 1
57147 1 0
58148 1 1
59149 1 0
60150 1 1
61151 1 0
62152 1 1
63153 1 0
M END
PDB for NP0001658 (Glucolipsin B)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 -12.337 0.876 0.641 0.00 0.00 C+0 HETATM 2 C UNK 0 -12.739 1.035 -0.814 0.00 0.00 C+0 HETATM 3 C UNK 0 -14.154 1.614 -0.832 0.00 0.00 C+0 HETATM 4 C UNK 0 -12.810 -0.315 -1.502 0.00 0.00 C+0 HETATM 5 C UNK 0 -11.390 -0.926 -1.391 0.00 0.00 C+0 HETATM 6 C UNK 0 -11.438 -2.245 -2.052 0.00 0.00 C+0 HETATM 7 C UNK 0 -10.171 -3.000 -2.134 0.00 0.00 C+0 HETATM 8 C UNK 0 -9.456 -3.443 -0.944 0.00 0.00 C+0 HETATM 9 C UNK 0 -8.912 -2.461 0.021 0.00 0.00 C+0 HETATM 10 C UNK 0 -7.938 -1.471 -0.594 0.00 0.00 C+0 HETATM 11 C UNK 0 -7.494 -0.551 0.521 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.503 0.458 -0.028 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.033 1.408 1.052 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.359 0.787 2.200 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.124 0.019 2.064 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.863 0.663 1.611 0.00 0.00 C+0 HETATM 17 O UNK 0 -1.898 -0.361 1.626 0.00 0.00 O+0 HETATM 18 C UNK 0 -0.960 -0.261 2.610 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.536 0.991 2.958 0.00 0.00 O+0 HETATM 20 C UNK 0 0.721 0.980 3.535 0.00 0.00 C+0 HETATM 21 C UNK 0 1.721 1.405 2.475 0.00 0.00 C+0 HETATM 22 O UNK 0 2.077 0.314 1.654 0.00 0.00 O+0 HETATM 23 C UNK 0 2.883 0.445 0.557 0.00 0.00 C+0 HETATM 24 O UNK 0 3.552 -0.526 0.136 0.00 0.00 O+0 HETATM 25 C UNK 0 3.017 1.737 -0.204 0.00 0.00 C+0 HETATM 26 C UNK 0 4.010 2.617 0.473 0.00 0.00 C+0 HETATM 27 C UNK 0 3.211 1.507 -1.654 0.00 0.00 C+0 HETATM 28 C UNK 0 4.543 1.740 -2.244 0.00 0.00 C+0 HETATM 29 C UNK 0 5.624 0.876 -1.674 0.00 0.00 C+0 HETATM 30 C UNK 0 6.933 1.183 -2.394 0.00 0.00 C+0 HETATM 31 C UNK 0 7.424 2.560 -2.250 0.00 0.00 C+0 HETATM 32 C UNK 0 7.754 3.111 -0.931 0.00 0.00 C+0 HETATM 33 C UNK 0 8.844 2.553 -0.123 0.00 0.00 C+0 HETATM 34 C UNK 0 8.793 1.143 0.321 0.00 0.00 C+0 HETATM 35 C UNK 0 10.046 0.819 1.175 0.00 0.00 C+0 HETATM 36 C UNK 0 9.910 -0.639 1.568 0.00 0.00 C+0 HETATM 37 C UNK 0 11.106 -1.021 2.359 0.00 0.00 C+0 HETATM 38 C UNK 0 12.403 -0.952 1.668 0.00 0.00 C+0 HETATM 39 C UNK 0 12.651 -1.886 0.547 0.00 0.00 C+0 HETATM 40 C UNK 0 14.089 -1.631 -0.002 0.00 0.00 C+0 HETATM 41 C UNK 0 11.768 -1.804 -0.643 0.00 0.00 C+0 HETATM 42 O UNK 0 2.823 0.185 -1.914 0.00 0.00 O+0 HETATM 43 C UNK 0 2.120 0.058 -3.114 0.00 0.00 C+0 HETATM 44 O UNK 0 0.890 0.636 -3.025 0.00 0.00 O+0 HETATM 45 C UNK 0 -0.123 -0.267 -3.230 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.508 0.327 -2.947 0.00 0.00 C+0 HETATM 47 O UNK 0 -1.814 0.366 -1.616 0.00 0.00 O+0 HETATM 48 C UNK 0 -1.667 1.112 -0.531 0.00 0.00 C+0 HETATM 49 O UNK 0 -0.666 1.677 -0.024 0.00 0.00 O+0 HETATM 50 C UNK 0 -2.885 1.406 0.356 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.837 2.928 0.548 0.00 0.00 C+0 HETATM 52 C UNK 0 0.011 -1.498 -2.356 0.00 0.00 C+0 HETATM 53 O UNK 0 -0.090 -1.208 -1.001 0.00 0.00 O+0 HETATM 54 C UNK 0 1.270 -2.248 -2.684 0.00 0.00 C+0 HETATM 55 O UNK 0 1.009 -3.474 -3.289 0.00 0.00 O+0 HETATM 56 C UNK 0 2.163 -1.379 -3.517 0.00 0.00 C+0 HETATM 57 O UNK 0 2.003 -1.583 -4.887 0.00 0.00 O+0 HETATM 58 C UNK 0 1.111 -0.328 4.170 0.00 0.00 C+0 HETATM 59 O UNK 0 1.981 -1.079 3.361 0.00 0.00 O+0 HETATM 60 C UNK 0 -0.036 -1.114 4.700 0.00 0.00 C+0 HETATM 61 O UNK 0 0.310 -2.461 4.756 0.00 0.00 O+0 HETATM 62 C UNK 0 -1.304 -0.983 3.895 0.00 0.00 C+0 HETATM 63 O UNK 0 -1.900 -2.214 3.624 0.00 0.00 O+0 HETATM 64 H UNK 0 -12.638 -0.121 1.017 0.00 0.00 H+0 HETATM 65 H UNK 0 -11.222 0.952 0.734 0.00 0.00 H+0 HETATM 66 H UNK 0 -12.764 1.636 1.298 0.00 0.00 H+0 HETATM 67 H UNK 0 -12.101 1.732 -1.365 0.00 0.00 H+0 HETATM 68 H UNK 0 -14.756 1.241 0.022 0.00 0.00 H+0 HETATM 69 H UNK 0 -14.071 2.704 -0.774 0.00 0.00 H+0 HETATM 70 H UNK 0 -14.633 1.318 -1.783 0.00 0.00 H+0 HETATM 71 H UNK 0 -13.541 -0.949 -0.977 0.00 0.00 H+0 HETATM 72 H UNK 0 -13.035 -0.169 -2.556 0.00 0.00 H+0 HETATM 73 H UNK 0 -10.689 -0.196 -1.809 0.00 0.00 H+0 HETATM 74 H UNK 0 -11.254 -0.990 -0.280 0.00 0.00 H+0 HETATM 75 H UNK 0 -11.888 -2.092 -3.078 0.00 0.00 H+0 HETATM 76 H UNK 0 -12.244 -2.845 -1.531 0.00 0.00 H+0 HETATM 77 H UNK 0 -9.460 -2.459 -2.849 0.00 0.00 H+0 HETATM 78 H UNK 0 -10.382 -3.946 -2.763 0.00 0.00 H+0 HETATM 79 H UNK 0 -8.578 -4.107 -1.251 0.00 0.00 H+0 HETATM 80 H UNK 0 -10.145 -4.121 -0.353 0.00 0.00 H+0 HETATM 81 H UNK 0 -8.211 -3.081 0.711 0.00 0.00 H+0 HETATM 82 H UNK 0 -9.603 -1.944 0.676 0.00 0.00 H+0 HETATM 83 H UNK 0 -8.405 -0.854 -1.392 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.075 -2.064 -0.972 0.00 0.00 H+0 HETATM 85 H UNK 0 -8.426 -0.034 0.876 0.00 0.00 H+0 HETATM 86 H UNK 0 -7.059 -1.077 1.368 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.040 1.071 -0.778 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.718 -0.095 -0.537 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.029 1.815 1.480 0.00 0.00 H+0 HETATM 90 H UNK 0 -5.599 2.286 0.589 0.00 0.00 H+0 HETATM 91 H UNK 0 -6.159 0.156 2.728 0.00 0.00 H+0 HETATM 92 H UNK 0 -5.178 1.604 2.959 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.241 -0.905 1.420 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.942 -0.464 3.091 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.561 1.376 2.435 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.034 -0.801 2.235 0.00 0.00 H+0 HETATM 97 H UNK 0 0.723 1.802 4.295 0.00 0.00 H+0 HETATM 98 H UNK 0 2.627 1.856 2.938 0.00 0.00 H+0 HETATM 99 H UNK 0 1.261 2.177 1.859 0.00 0.00 H+0 HETATM 100 H UNK 0 1.991 2.218 -0.034 0.00 0.00 H+0 HETATM 101 H UNK 0 4.509 3.226 -0.279 0.00 0.00 H+0 HETATM 102 H UNK 0 3.451 3.341 1.128 0.00 0.00 H+0 HETATM 103 H UNK 0 4.676 2.083 1.182 0.00 0.00 H+0 HETATM 104 H UNK 0 2.494 2.207 -2.191 0.00 0.00 H+0 HETATM 105 H UNK 0 4.489 1.516 -3.357 0.00 0.00 H+0 HETATM 106 H UNK 0 4.842 2.831 -2.233 0.00 0.00 H+0 HETATM 107 H UNK 0 5.723 0.952 -0.594 0.00 0.00 H+0 HETATM 108 H UNK 0 5.403 -0.194 -1.901 0.00 0.00 H+0 HETATM 109 H UNK 0 7.633 0.356 -2.335 0.00 0.00 H+0 HETATM 110 H UNK 0 6.592 1.121 -3.509 0.00 0.00 H+0 HETATM 111 H UNK 0 8.368 2.630 -2.874 0.00 0.00 H+0 HETATM 112 H UNK 0 6.728 3.251 -2.797 0.00 0.00 H+0 HETATM 113 H UNK 0 8.027 4.210 -1.111 0.00 0.00 H+0 HETATM 114 H UNK 0 6.855 3.216 -0.256 0.00 0.00 H+0 HETATM 115 H UNK 0 8.889 3.180 0.831 0.00 0.00 H+0 HETATM 116 H UNK 0 9.865 2.740 -0.584 0.00 0.00 H+0 HETATM 117 H UNK 0 7.934 0.932 0.980 0.00 0.00 H+0 HETATM 118 H UNK 0 8.881 0.447 -0.517 0.00 0.00 H+0 HETATM 119 H UNK 0 10.932 0.969 0.565 0.00 0.00 H+0 HETATM 120 H UNK 0 10.025 1.462 2.087 0.00 0.00 H+0 HETATM 121 H UNK 0 9.014 -0.697 2.274 0.00 0.00 H+0 HETATM 122 H UNK 0 9.652 -1.266 0.721 0.00 0.00 H+0 HETATM 123 H UNK 0 11.137 -0.322 3.245 0.00 0.00 H+0 HETATM 124 H UNK 0 10.903 -2.043 2.784 0.00 0.00 H+0 HETATM 125 H UNK 0 13.235 -1.105 2.418 0.00 0.00 H+0 HETATM 126 H UNK 0 12.612 0.122 1.328 0.00 0.00 H+0 HETATM 127 H UNK 0 12.667 -2.954 0.894 0.00 0.00 H+0 HETATM 128 H UNK 0 14.237 -2.203 -0.939 0.00 0.00 H+0 HETATM 129 H UNK 0 14.805 -1.974 0.751 0.00 0.00 H+0 HETATM 130 H UNK 0 14.131 -0.548 -0.210 0.00 0.00 H+0 HETATM 131 H UNK 0 12.360 -2.088 -1.573 0.00 0.00 H+0 HETATM 132 H UNK 0 10.974 -2.584 -0.604 0.00 0.00 H+0 HETATM 133 H UNK 0 11.387 -0.804 -0.796 0.00 0.00 H+0 HETATM 134 H UNK 0 2.736 0.616 -3.864 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.078 -0.613 -4.282 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.220 -0.322 -3.553 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.528 1.292 -3.505 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.768 1.165 -0.248 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.295 3.199 1.524 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.445 3.452 -0.220 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.781 3.254 0.556 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.848 -2.159 -2.594 0.00 0.00 H+0 HETATM 143 H UNK 0 0.668 -1.603 -0.488 0.00 0.00 H+0 HETATM 144 H UNK 0 1.772 -2.480 -1.711 0.00 0.00 H+0 HETATM 145 H UNK 0 0.410 -3.978 -2.704 0.00 0.00 H+0 HETATM 146 H UNK 0 3.217 -1.730 -3.300 0.00 0.00 H+0 HETATM 147 H UNK 0 2.440 -2.421 -5.193 0.00 0.00 H+0 HETATM 148 H UNK 0 1.755 -0.048 5.057 0.00 0.00 H+0 HETATM 149 H UNK 0 1.673 -2.027 3.398 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.235 -0.820 5.773 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.331 -3.064 4.348 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.990 -0.319 4.464 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.331 -2.243 2.756 0.00 0.00 H+0 CONECT 1 2 64 65 66 CONECT 2 1 3 4 67 CONECT 3 2 68 69 70 CONECT 4 2 5 71 72 CONECT 5 4 6 73 74 CONECT 6 5 7 75 76 CONECT 7 6 8 77 78 CONECT 8 7 9 79 80 CONECT 9 8 10 81 82 CONECT 10 9 11 83 84 CONECT 11 10 12 85 86 CONECT 12 11 13 87 88 CONECT 13 12 14 89 90 CONECT 14 13 15 91 92 CONECT 15 14 16 93 94 CONECT 16 15 17 50 95 CONECT 17 16 18 CONECT 18 17 19 62 96 CONECT 19 18 20 CONECT 20 19 21 58 97 CONECT 21 20 22 98 99 CONECT 22 21 23 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 27 100 CONECT 26 25 101 102 103 CONECT 27 25 28 42 104 CONECT 28 27 29 105 106 CONECT 29 28 30 107 108 CONECT 30 29 31 109 110 CONECT 31 30 32 111 112 CONECT 32 31 33 113 114 CONECT 33 32 34 115 116 CONECT 34 33 35 117 118 CONECT 35 34 36 119 120 CONECT 36 35 37 121 122 CONECT 37 36 38 123 124 CONECT 38 37 39 125 126 CONECT 39 38 40 41 127 CONECT 40 39 128 129 130 CONECT 41 39 131 132 133 CONECT 42 27 43 CONECT 43 42 44 56 134 CONECT 44 43 45 CONECT 45 44 46 52 135 CONECT 46 45 47 136 137 CONECT 47 46 48 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 16 138 CONECT 51 50 139 140 141 CONECT 52 45 53 54 142 CONECT 53 52 143 CONECT 54 52 55 56 144 CONECT 55 54 145 CONECT 56 54 57 43 146 CONECT 57 56 147 CONECT 58 20 59 60 148 CONECT 59 58 149 CONECT 60 58 61 62 150 CONECT 61 60 151 CONECT 62 60 63 18 152 CONECT 63 62 153 CONECT 64 1 CONECT 65 1 CONECT 66 1 CONECT 67 2 CONECT 68 3 CONECT 69 3 CONECT 70 3 CONECT 71 4 CONECT 72 4 CONECT 73 5 CONECT 74 5 CONECT 75 6 CONECT 76 6 CONECT 77 7 CONECT 78 7 CONECT 79 8 CONECT 80 8 CONECT 81 9 CONECT 82 9 CONECT 83 10 CONECT 84 10 CONECT 85 11 CONECT 86 11 CONECT 87 12 CONECT 88 12 CONECT 89 13 CONECT 90 13 CONECT 91 14 CONECT 92 14 CONECT 93 15 CONECT 94 15 CONECT 95 16 CONECT 96 18 CONECT 97 20 CONECT 98 21 CONECT 99 21 CONECT 100 25 CONECT 101 26 CONECT 102 26 CONECT 103 26 CONECT 104 27 CONECT 105 28 CONECT 106 28 CONECT 107 29 CONECT 108 29 CONECT 109 30 CONECT 110 30 CONECT 111 31 CONECT 112 31 CONECT 113 32 CONECT 114 32 CONECT 115 33 CONECT 116 33 CONECT 117 34 CONECT 118 34 CONECT 119 35 CONECT 120 35 CONECT 121 36 CONECT 122 36 CONECT 123 37 CONECT 124 37 CONECT 125 38 CONECT 126 38 CONECT 127 39 CONECT 128 40 CONECT 129 40 CONECT 130 40 CONECT 131 41 CONECT 132 41 CONECT 133 41 CONECT 134 43 CONECT 135 45 CONECT 136 46 CONECT 137 46 CONECT 138 50 CONECT 139 51 CONECT 140 51 CONECT 141 51 CONECT 142 52 CONECT 143 53 CONECT 144 54 CONECT 145 55 CONECT 146 56 CONECT 147 57 CONECT 148 58 CONECT 149 59 CONECT 150 60 CONECT 151 61 CONECT 152 62 CONECT 153 63 MASTER 0 0 0 0 0 0 0 0 153 0 310 0 END SMILES for NP0001658 (Glucolipsin B)[H]O[C@]1([H])[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(O2)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])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[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])[H])[C@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0001658 (Glucolipsin B)InChI=1S/C49H90O14/c1-32(2)26-22-18-14-10-7-8-12-16-20-24-28-36-34(5)46(56)58-30-39-41(51)43(53)45(55)49(63-39)61-37(29-25-21-17-13-9-11-15-19-23-27-33(3)4)35(6)47(57)59-31-38-40(50)42(52)44(54)48(60-36)62-38/h32-45,48-55H,7-31H2,1-6H3/t34-,35+,36-,37-,38-,39-,40+,41+,42+,43-,44+,45-,48+,49-/m1/s1 3D Structure for NP0001658 (Glucolipsin B) | 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| Synonyms |
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| Chemical Formula | C49H90O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 903.2450 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 902.63306 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,3R,4R,8R,9R,10R,11R,12R,14R,15S,19R,20R,21S,22S)-9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3-(13-methyltetradecyl)-14-(12-methyltridecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1^{8,12}]tetracosane-5,16-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,3R,4R,8R,9R,10R,11R,12R,14R,15S,19R,20R,21S,22S)-9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3-(13-methyltetradecyl)-14-(12-methyltridecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1^{8,12}]tetracosane-5,16-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@]1([H])[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(O2)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])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[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])[H])[C@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C49H90O14/c1-32(2)26-22-18-14-10-7-8-12-16-20-24-28-36-34(5)46(56)58-30-39-41(51)43(53)45(55)49(63-39)61-37(29-25-21-17-13-9-11-15-19-23-27-33(3)4)35(6)47(57)59-31-38-40(50)42(52)44(54)48(60-36)62-38/h32-45,48-55H,7-31H2,1-6H3/t34-,35+,36-,37-,38-,39-,40+,41+,42+,43-,44+,45-,48+,49-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SZHMRPYSSMQZCP-UHFFFAOYSA-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 | NPA019596 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444602 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 85175695 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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