Showing NP-Card for Glucolipsin A (NP0001657)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-09-23 02:00:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-08-10 02:56:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0001657 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Glucolipsin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 9,10,11,20,21,22-Hexahydroxy-4,15-dimethyl-3,14-bis(13-methyltetradecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1⁸,¹²]Tetracosane-5,16-dione belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. Glucolipsin A is found in Streptomyces and Streptomyces purpurogeneiscleroticus. 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-3,14-bis(13-methyltetradecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1⁸,¹²]Tetracosane-5,16-dione (PMID: 14725460) (PMID: 11841275). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0001657 (Glucolipsin A)
Mrv1652307012117043D
156158 0 0 0 0 999 V2000
15.4710 -3.8236 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7763 -2.4406 1.2624 C 0 0 1 0 0 0 0 0 0 0 0 0
15.1996 -1.6472 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3217 -2.7266 1.3080 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3682 -1.6243 1.5250 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3350 -0.5193 0.5459 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2756 0.5185 0.9245 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8939 -0.0165 0.9700 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9253 1.0673 1.3642 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9760 2.1895 0.3895 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0352 3.2931 0.6652 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5961 3.0201 0.7692 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8096 2.4762 -0.3430 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0763 1.1323 -0.8782 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1673 0.7558 -2.0316 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7292 0.7488 -1.6589 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2805 -0.0575 -0.7181 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5910 -1.3150 -0.4755 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7492 -1.7753 0.5797 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4222 -1.4966 0.2959 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4872 -1.8471 1.4068 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4753 -0.9127 1.7019 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7936 -0.9421 1.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2792 -0.7859 3.1478 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8933 -1.1575 0.9421 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7072 -2.2889 1.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6232 0.1333 0.7368 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1588 0.3311 -0.6631 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1567 -0.6958 -1.1161 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3802 -0.7621 -0.2754 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3096 -1.8265 -0.8461 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5579 -1.9189 0.0004 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3400 -0.6561 0.0763 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8672 -0.1296 -1.2214 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6060 1.1318 -1.0454 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.7520 1.2683 -0.1649 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.9962 0.4725 -0.3552 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.8886 -1.0042 -0.2089 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.2026 -1.6828 -0.4266 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.3150 -1.3387 0.4897 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.0013 -1.5989 1.9538 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0530 -0.0804 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1041 1.2590 1.1517 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3463 2.1399 0.5114 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9913 1.8305 0.3902 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3606 2.9637 -0.1071 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9130 2.6493 -0.8506 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8595 1.5643 -1.6774 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4981 1.1126 -2.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8208 0.8965 -3.8366 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9344 0.7964 -2.9549 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4928 2.0208 -3.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0903 3.8484 1.1014 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6468 3.0497 2.0074 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4290 4.1510 1.7161 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4775 3.7684 3.0656 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5742 3.5963 0.9243 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7450 3.7221 1.6809 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9561 -2.0362 -1.0045 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1097 -2.9377 -0.7202 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0283 -2.7044 -1.7871 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6814 -2.5740 -3.1584 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4327 -2.3460 -1.5538 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2557 -3.4533 -1.2699 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5455 -3.6971 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9879 -4.5460 1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3055 -4.1207 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1864 -2.0404 2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0802 -2.1544 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4649 -0.5968 0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3566 -1.6360 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0253 -3.2533 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1126 -3.5063 2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5139 -1.2006 2.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3332 -2.1035 1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2763 0.0890 0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1269 -0.8722 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5107 1.0450 1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3179 1.2683 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5425 -0.4298 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8493 -0.8156 1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9131 0.6037 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1003 1.4070 2.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0347 2.6554 0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9973 1.8729 -0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3809 3.8076 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2315 4.0691 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1286 4.0261 1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4554 2.4037 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8161 3.2583 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7213 2.5261 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1441 1.0803 -1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9496 0.3608 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3614 1.5303 -2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5055 -0.1961 -2.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5474 1.8148 -1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6141 -1.5027 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3777 -0.3688 0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0024 -2.8190 1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1439 -2.1103 2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3677 -1.5243 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2460 -2.8953 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9837 -3.0078 1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3486 -1.9408 2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5752 -0.0210 1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3061 0.3681 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6472 1.3224 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7482 -1.7144 -1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5148 -0.3989 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2190 -1.0488 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9723 0.2005 -0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5142 -1.6875 -1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7680 -2.7911 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2279 -2.1726 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1813 -2.7713 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1938 -0.8575 0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7775 0.1649 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3021 -0.8502 -1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8908 0.2130 -1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9667 1.4263 -2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8699 1.9686 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4830 1.2586 0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1001 2.3613 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5198 0.7544 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7751 0.7915 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5549 -1.2902 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1199 -1.4918 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5670 -1.4213 -1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0532 -2.7954 -0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1022 -2.1775 0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8854 -1.9834 2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6909 -0.6657 2.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1824 -2.3478 2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1669 -0.3227 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9790 0.6778 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7781 0.3660 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6864 2.1027 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9885 3.5600 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6954 2.5748 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1908 3.5610 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1219 -0.0388 -3.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8213 2.8139 -3.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6677 2.4911 -4.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2409 1.7205 -4.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4940 4.7313 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4448 2.0859 1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5339 5.2609 1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0985 2.8403 3.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7245 4.2652 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5603 3.5204 2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3886 -1.2704 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3887 -3.3689 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9618 -3.8396 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1619 -1.7472 -3.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8640 -1.9871 -2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1294 -3.6061 -0.2790 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
40 41 1 0 0 0 0
40 42 1 0 0 0 0
27 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 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
46 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
20 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
61 63 1 0 0 0 0
63 64 1 0 0 0 0
51 16 1 0 0 0 0
63 18 1 0 0 0 0
57 44 1 0 0 0 0
1 65 1 0 0 0 0
1 66 1 0 0 0 0
1 67 1 0 0 0 0
2 68 1 1 0 0 0
3 69 1 0 0 0 0
3 70 1 0 0 0 0
3 71 1 0 0 0 0
4 72 1 0 0 0 0
4 73 1 0 0 0 0
5 74 1 0 0 0 0
5 75 1 0 0 0 0
6 76 1 0 0 0 0
6 77 1 0 0 0 0
7 78 1 0 0 0 0
7 79 1 0 0 0 0
8 80 1 0 0 0 0
8 81 1 0 0 0 0
9 82 1 0 0 0 0
9 83 1 0 0 0 0
10 84 1 0 0 0 0
10 85 1 0 0 0 0
11 86 1 0 0 0 0
11 87 1 0 0 0 0
12 88 1 0 0 0 0
12 89 1 0 0 0 0
13 90 1 0 0 0 0
13 91 1 0 0 0 0
14 92 1 0 0 0 0
14 93 1 0 0 0 0
15 94 1 0 0 0 0
15 95 1 0 0 0 0
16 96 1 1 0 0 0
18 97 1 1 0 0 0
20 98 1 6 0 0 0
21 99 1 0 0 0 0
21100 1 0 0 0 0
25101 1 6 0 0 0
26102 1 0 0 0 0
26103 1 0 0 0 0
26104 1 0 0 0 0
27105 1 1 0 0 0
28106 1 0 0 0 0
28107 1 0 0 0 0
29108 1 0 0 0 0
29109 1 0 0 0 0
30110 1 0 0 0 0
30111 1 0 0 0 0
31112 1 0 0 0 0
31113 1 0 0 0 0
32114 1 0 0 0 0
32115 1 0 0 0 0
33116 1 0 0 0 0
33117 1 0 0 0 0
34118 1 0 0 0 0
34119 1 0 0 0 0
35120 1 0 0 0 0
35121 1 0 0 0 0
36122 1 0 0 0 0
36123 1 0 0 0 0
37124 1 0 0 0 0
37125 1 0 0 0 0
38126 1 0 0 0 0
38127 1 0 0 0 0
39128 1 0 0 0 0
39129 1 0 0 0 0
40130 1 6 0 0 0
41131 1 0 0 0 0
41132 1 0 0 0 0
41133 1 0 0 0 0
42134 1 0 0 0 0
42135 1 0 0 0 0
42136 1 0 0 0 0
44137 1 6 0 0 0
46138 1 6 0 0 0
47139 1 0 0 0 0
47140 1 0 0 0 0
51141 1 6 0 0 0
52142 1 0 0 0 0
52143 1 0 0 0 0
52144 1 0 0 0 0
53145 1 6 0 0 0
54146 1 0 0 0 0
55147 1 1 0 0 0
56148 1 0 0 0 0
57149 1 6 0 0 0
58150 1 0 0 0 0
59151 1 6 0 0 0
60152 1 0 0 0 0
61153 1 1 0 0 0
62154 1 0 0 0 0
63155 1 6 0 0 0
64156 1 0 0 0 0
M END
3D MOL for NP0001657 (Glucolipsin A)
RDKit 3D
156158 0 0 0 0 0 0 0 0999 V2000
15.4710 -3.8236 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7763 -2.4406 1.2624 C 0 0 1 0 0 0 0 0 0 0 0 0
15.1996 -1.6472 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3217 -2.7266 1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3682 -1.6243 1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3350 -0.5193 0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2756 0.5185 0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8939 -0.0165 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9253 1.0673 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9760 2.1895 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0352 3.2931 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5961 3.0201 0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8096 2.4762 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0763 1.1323 -0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1673 0.7558 -2.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7292 0.7488 -1.6589 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2805 -0.0575 -0.7181 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5910 -1.3150 -0.4755 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7492 -1.7753 0.5797 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4222 -1.4966 0.2959 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4872 -1.8471 1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4753 -0.9127 1.7019 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7936 -0.9421 1.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2792 -0.7859 3.1478 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8933 -1.1575 0.9421 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7072 -2.2889 1.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6232 0.1333 0.7368 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1588 0.3311 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1567 -0.6958 -1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3802 -0.7621 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3096 -1.8265 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5579 -1.9189 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3400 -0.6561 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8672 -0.1296 -1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6060 1.1318 -1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7520 1.2683 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9962 0.4725 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8886 -1.0042 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2026 -1.6828 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3150 -1.3387 0.4897 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.0013 -1.5989 1.9538 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0530 -0.0804 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1041 1.2590 1.1517 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3463 2.1399 0.5114 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9913 1.8305 0.3902 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3606 2.9637 -0.1071 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9130 2.6493 -0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8595 1.5643 -1.6774 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4981 1.1126 -2.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8208 0.8965 -3.8366 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9344 0.7964 -2.9549 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4928 2.0208 -3.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0903 3.8484 1.1014 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6468 3.0497 2.0074 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4290 4.1510 1.7161 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4775 3.7684 3.0656 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5742 3.5963 0.9243 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7450 3.7221 1.6809 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9561 -2.0362 -1.0045 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1097 -2.9377 -0.7202 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0283 -2.7044 -1.7871 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6814 -2.5740 -3.1584 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4327 -2.3460 -1.5538 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2557 -3.4533 -1.2699 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5455 -3.6971 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9879 -4.5460 1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.0253 -3.2533 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1126 -3.5063 2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5139 -1.2006 2.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3332 -2.1035 1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2763 0.0890 0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1269 -0.8722 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5107 1.0450 1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3179 1.2683 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.9131 0.6037 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1003 1.4070 2.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0347 2.6554 0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9973 1.8729 -0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3809 3.8076 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2315 4.0691 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1286 4.0261 1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4554 2.4037 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8161 3.2583 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7213 2.5261 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1441 1.0803 -1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9496 0.3608 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3614 1.5303 -2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5474 1.8148 -1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3777 -0.3688 0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1439 -2.1103 2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.1813 -2.7713 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1938 -0.8575 0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7775 0.1649 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3021 -0.8502 -1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8908 0.2130 -1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9667 1.4263 -2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8699 1.9686 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4830 1.2586 0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1001 2.3613 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6954 2.5748 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1908 3.5610 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1219 -0.0388 -3.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8213 2.8139 -3.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6677 2.4911 -4.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2409 1.7205 -4.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4940 4.7313 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4448 2.0859 1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1619 -1.7472 -3.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8640 -1.9871 -2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1294 -3.6061 -0.2790 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
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35 36 1 0
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39 40 1 0
40 41 1 0
40 42 1 0
27 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 1 0
49 50 2 0
49 51 1 0
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53 54 1 0
53 55 1 0
55 56 1 0
55 57 1 0
57 58 1 0
20 59 1 0
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51 16 1 0
63 18 1 0
57 44 1 0
1 65 1 0
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9 82 1 0
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10 84 1 0
10 85 1 0
11 86 1 0
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12 88 1 0
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15 94 1 0
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20 98 1 6
21 99 1 0
21100 1 0
25101 1 6
26102 1 0
26103 1 0
26104 1 0
27105 1 1
28106 1 0
28107 1 0
29108 1 0
29109 1 0
30110 1 0
30111 1 0
31112 1 0
31113 1 0
32114 1 0
32115 1 0
33116 1 0
33117 1 0
34118 1 0
34119 1 0
35120 1 0
35121 1 0
36122 1 0
36123 1 0
37124 1 0
37125 1 0
38126 1 0
38127 1 0
39128 1 0
39129 1 0
40130 1 6
41131 1 0
41132 1 0
41133 1 0
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42135 1 0
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47139 1 0
47140 1 0
51141 1 6
52142 1 0
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56148 1 0
57149 1 6
58150 1 0
59151 1 6
60152 1 0
61153 1 1
62154 1 0
63155 1 6
64156 1 0
M END
3D SDF for NP0001657 (Glucolipsin A)
Mrv1652307012117043D
156158 0 0 0 0 999 V2000
15.4710 -3.8236 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7763 -2.4406 1.2624 C 0 0 1 0 0 0 0 0 0 0 0 0
15.1996 -1.6472 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3217 -2.7266 1.3080 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3682 -1.6243 1.5250 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3350 -0.5193 0.5459 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2756 0.5185 0.9245 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8939 -0.0165 0.9700 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9253 1.0673 1.3642 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9760 2.1895 0.3895 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0352 3.2931 0.6652 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5961 3.0201 0.7692 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8096 2.4762 -0.3430 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0763 1.1323 -0.8782 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1673 0.7558 -2.0316 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7292 0.7488 -1.6589 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2805 -0.0575 -0.7181 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5910 -1.3150 -0.4755 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7492 -1.7753 0.5797 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4222 -1.4966 0.2959 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4872 -1.8471 1.4068 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4753 -0.9127 1.7019 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7936 -0.9421 1.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2792 -0.7859 3.1478 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8933 -1.1575 0.9421 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7072 -2.2889 1.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6232 0.1333 0.7368 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1588 0.3311 -0.6631 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1567 -0.6958 -1.1161 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3802 -0.7621 -0.2754 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3096 -1.8265 -0.8461 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5579 -1.9189 0.0004 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3400 -0.6561 0.0763 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8672 -0.1296 -1.2214 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6060 1.1318 -1.0454 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.7520 1.2683 -0.1649 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.9962 0.4725 -0.3552 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.8886 -1.0042 -0.2089 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.2026 -1.6828 -0.4266 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.3150 -1.3387 0.4897 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.0013 -1.5989 1.9538 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0530 -0.0804 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1041 1.2590 1.1517 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3463 2.1399 0.5114 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9913 1.8305 0.3902 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3606 2.9637 -0.1071 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9130 2.6493 -0.8506 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8595 1.5643 -1.6774 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4981 1.1126 -2.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8208 0.8965 -3.8366 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9344 0.7964 -2.9549 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4928 2.0208 -3.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0903 3.8484 1.1014 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6468 3.0497 2.0074 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4290 4.1510 1.7161 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4775 3.7684 3.0656 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5742 3.5963 0.9243 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7450 3.7221 1.6809 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9561 -2.0362 -1.0045 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1097 -2.9377 -0.7202 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0283 -2.7044 -1.7871 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6814 -2.5740 -3.1584 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4327 -2.3460 -1.5538 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2557 -3.4533 -1.2699 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5455 -3.6971 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9879 -4.5460 1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3055 -4.1207 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1864 -2.0404 2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0802 -2.1544 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4649 -0.5968 0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3566 -1.6360 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0253 -3.2533 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1126 -3.5063 2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5139 -1.2006 2.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3332 -2.1035 1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2763 0.0890 0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1269 -0.8722 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5107 1.0450 1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3179 1.2683 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5425 -0.4298 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8493 -0.8156 1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9131 0.6037 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1003 1.4070 2.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0347 2.6554 0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9973 1.8729 -0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3809 3.8076 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2315 4.0691 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1286 4.0261 1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4554 2.4037 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8161 3.2583 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7213 2.5261 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1441 1.0803 -1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9496 0.3608 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3614 1.5303 -2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5055 -0.1961 -2.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5474 1.8148 -1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6141 -1.5027 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3777 -0.3688 0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0024 -2.8190 1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1439 -2.1103 2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3677 -1.5243 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2460 -2.8953 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9837 -3.0078 1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3486 -1.9408 2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5752 -0.0210 1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3061 0.3681 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6472 1.3224 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7482 -1.7144 -1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5148 -0.3989 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2190 -1.0488 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9723 0.2005 -0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
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-16.1022 -2.1775 0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
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-17.1669 -0.3227 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6954 2.5748 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1908 3.5610 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1219 -0.0388 -3.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8213 2.8139 -3.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6677 2.4911 -4.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2409 1.7205 -4.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4940 4.7313 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4448 2.0859 1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5339 5.2609 1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0985 2.8403 3.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7245 4.2652 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5603 3.5204 2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3886 -1.2704 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3887 -3.3689 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9618 -3.8396 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1619 -1.7472 -3.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8640 -1.9871 -2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1294 -3.6061 -0.2790 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
40 41 1 0 0 0 0
40 42 1 0 0 0 0
27 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 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
46 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
20 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
61 63 1 0 0 0 0
63 64 1 0 0 0 0
51 16 1 0 0 0 0
63 18 1 0 0 0 0
57 44 1 0 0 0 0
1 65 1 0 0 0 0
1 66 1 0 0 0 0
1 67 1 0 0 0 0
2 68 1 1 0 0 0
3 69 1 0 0 0 0
3 70 1 0 0 0 0
3 71 1 0 0 0 0
4 72 1 0 0 0 0
4 73 1 0 0 0 0
5 74 1 0 0 0 0
5 75 1 0 0 0 0
6 76 1 0 0 0 0
6 77 1 0 0 0 0
7 78 1 0 0 0 0
7 79 1 0 0 0 0
8 80 1 0 0 0 0
8 81 1 0 0 0 0
9 82 1 0 0 0 0
9 83 1 0 0 0 0
10 84 1 0 0 0 0
10 85 1 0 0 0 0
11 86 1 0 0 0 0
11 87 1 0 0 0 0
12 88 1 0 0 0 0
12 89 1 0 0 0 0
13 90 1 0 0 0 0
13 91 1 0 0 0 0
14 92 1 0 0 0 0
14 93 1 0 0 0 0
15 94 1 0 0 0 0
15 95 1 0 0 0 0
16 96 1 1 0 0 0
18 97 1 1 0 0 0
20 98 1 6 0 0 0
21 99 1 0 0 0 0
21100 1 0 0 0 0
25101 1 6 0 0 0
26102 1 0 0 0 0
26103 1 0 0 0 0
26104 1 0 0 0 0
27105 1 1 0 0 0
28106 1 0 0 0 0
28107 1 0 0 0 0
29108 1 0 0 0 0
29109 1 0 0 0 0
30110 1 0 0 0 0
30111 1 0 0 0 0
31112 1 0 0 0 0
31113 1 0 0 0 0
32114 1 0 0 0 0
32115 1 0 0 0 0
33116 1 0 0 0 0
33117 1 0 0 0 0
34118 1 0 0 0 0
34119 1 0 0 0 0
35120 1 0 0 0 0
35121 1 0 0 0 0
36122 1 0 0 0 0
36123 1 0 0 0 0
37124 1 0 0 0 0
37125 1 0 0 0 0
38126 1 0 0 0 0
38127 1 0 0 0 0
39128 1 0 0 0 0
39129 1 0 0 0 0
40130 1 6 0 0 0
41131 1 0 0 0 0
41132 1 0 0 0 0
41133 1 0 0 0 0
42134 1 0 0 0 0
42135 1 0 0 0 0
42136 1 0 0 0 0
44137 1 6 0 0 0
46138 1 6 0 0 0
47139 1 0 0 0 0
47140 1 0 0 0 0
51141 1 6 0 0 0
52142 1 0 0 0 0
52143 1 0 0 0 0
52144 1 0 0 0 0
53145 1 6 0 0 0
54146 1 0 0 0 0
55147 1 1 0 0 0
56148 1 0 0 0 0
57149 1 6 0 0 0
58150 1 0 0 0 0
59151 1 6 0 0 0
60152 1 0 0 0 0
61153 1 1 0 0 0
62154 1 0 0 0 0
63155 1 6 0 0 0
64156 1 0 0 0 0
M END
> <DATABASE_ID>
NP0001657
> <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])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C50H92O14/c1-33(2)27-23-19-15-11-7-9-13-17-21-25-29-37-35(5)47(57)59-31-40-42(52)44(54)46(56)50(64-40)62-38(30-26-22-18-14-10-8-12-16-20-24-28-34(3)4)36(6)48(58)60-32-39-41(51)43(53)45(55)49(61-37)63-39/h33-46,49-56H,7-32H2,1-6H3/t35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45-,46-,49+,50-/m0/s1
> <INCHI_KEY>
TURVNPRDJNOSQM-UHFFFAOYSA-N
> <FORMULA>
C50H92O14
> <MOLECULAR_WEIGHT>
917.272
> <EXACT_MASS>
916.648707642
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
156
> <JCHEM_AVERAGE_POLARIZABILITY>
106.70774554886346
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,3S,4S,8R,9R,10R,11S,12S,14S,15S,19R,20R,21S,22S)-9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3,14-bis(13-methyltetradecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1^{8,12}]tetracosane-5,16-dione
> <ALOGPS_LOGP>
6.26
> <JCHEM_LOGP>
10.387962458666665
> <ALOGPS_LOGS>
-5.22
> <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>
242.48860000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.54e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4S,8R,9R,10R,11S,12S,14S,15S,19R,20R,21S,22S)-9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3,14-bis(13-methyltetradecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1^{8,12}]tetracosane-5,16-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0001657 (Glucolipsin A)
RDKit 3D
156158 0 0 0 0 0 0 0 0999 V2000
15.4710 -3.8236 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7763 -2.4406 1.2624 C 0 0 1 0 0 0 0 0 0 0 0 0
15.1996 -1.6472 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3217 -2.7266 1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3682 -1.6243 1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3350 -0.5193 0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2756 0.5185 0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8939 -0.0165 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9253 1.0673 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9760 2.1895 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0352 3.2931 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5961 3.0201 0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8096 2.4762 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0763 1.1323 -0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1673 0.7558 -2.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7292 0.7488 -1.6589 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2805 -0.0575 -0.7181 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5910 -1.3150 -0.4755 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7492 -1.7753 0.5797 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4222 -1.4966 0.2959 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4872 -1.8471 1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4753 -0.9127 1.7019 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7936 -0.9421 1.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2792 -0.7859 3.1478 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8933 -1.1575 0.9421 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7072 -2.2889 1.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6232 0.1333 0.7368 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1588 0.3311 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1567 -0.6958 -1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3802 -0.7621 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3096 -1.8265 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5579 -1.9189 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3400 -0.6561 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8672 -0.1296 -1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6060 1.1318 -1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7520 1.2683 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9962 0.4725 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8886 -1.0042 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2026 -1.6828 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3150 -1.3387 0.4897 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.0013 -1.5989 1.9538 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0530 -0.0804 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1041 1.2590 1.1517 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3463 2.1399 0.5114 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9913 1.8305 0.3902 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3606 2.9637 -0.1071 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9130 2.6493 -0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8595 1.5643 -1.6774 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4981 1.1126 -2.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8208 0.8965 -3.8366 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9344 0.7964 -2.9549 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4928 2.0208 -3.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0903 3.8484 1.1014 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6468 3.0497 2.0074 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4290 4.1510 1.7161 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4775 3.7684 3.0656 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5742 3.5963 0.9243 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7450 3.7221 1.6809 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9561 -2.0362 -1.0045 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1097 -2.9377 -0.7202 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0283 -2.7044 -1.7871 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6814 -2.5740 -3.1584 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4327 -2.3460 -1.5538 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2557 -3.4533 -1.2699 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5455 -3.6971 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9879 -4.5460 1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3055 -4.1207 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1864 -2.0404 2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0802 -2.1544 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4649 -0.5968 0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3566 -1.6360 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0253 -3.2533 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1126 -3.5063 2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5139 -1.2006 2.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3332 -2.1035 1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2763 0.0890 0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1269 -0.8722 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5107 1.0450 1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3179 1.2683 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5425 -0.4298 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8493 -0.8156 1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9131 0.6037 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1003 1.4070 2.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0347 2.6554 0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9973 1.8729 -0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3809 3.8076 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2315 4.0691 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1286 4.0261 1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4554 2.4037 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8161 3.2583 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7213 2.5261 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1441 1.0803 -1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9496 0.3608 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3614 1.5303 -2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5055 -0.1961 -2.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5474 1.8148 -1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6141 -1.5027 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3777 -0.3688 0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0024 -2.8190 1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1439 -2.1103 2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3677 -1.5243 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2460 -2.8953 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9837 -3.0078 1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3486 -1.9408 2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5752 -0.0210 1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3061 0.3681 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6472 1.3224 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7482 -1.7144 -1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5148 -0.3989 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2190 -1.0488 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9723 0.2005 -0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5142 -1.6875 -1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7680 -2.7911 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2279 -2.1726 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1813 -2.7713 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1938 -0.8575 0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7775 0.1649 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3021 -0.8502 -1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8908 0.2130 -1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9667 1.4263 -2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8699 1.9686 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4830 1.2586 0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1001 2.3613 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5198 0.7544 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7751 0.7915 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5549 -1.2902 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1199 -1.4918 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5670 -1.4213 -1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0532 -2.7954 -0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1022 -2.1775 0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8854 -1.9834 2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6909 -0.6657 2.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1824 -2.3478 2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1669 -0.3227 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9790 0.6778 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7781 0.3660 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6864 2.1027 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9885 3.5600 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6954 2.5748 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1908 3.5610 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1219 -0.0388 -3.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8213 2.8139 -3.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6677 2.4911 -4.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2409 1.7205 -4.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4940 4.7313 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4448 2.0859 1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5339 5.2609 1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0985 2.8403 3.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7245 4.2652 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3886 -1.2704 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9618 -3.8396 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1619 -1.7472 -3.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8640 -1.9871 -2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1294 -3.6061 -0.2790 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
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39 40 1 0
40 41 1 0
40 42 1 0
27 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 1 0
49 50 2 0
49 51 1 0
51 52 1 0
46 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
55 57 1 0
57 58 1 0
20 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
51 16 1 0
63 18 1 0
57 44 1 0
1 65 1 0
1 66 1 0
1 67 1 0
2 68 1 1
3 69 1 0
3 70 1 0
3 71 1 0
4 72 1 0
4 73 1 0
5 74 1 0
5 75 1 0
6 76 1 0
6 77 1 0
7 78 1 0
7 79 1 0
8 80 1 0
8 81 1 0
9 82 1 0
9 83 1 0
10 84 1 0
10 85 1 0
11 86 1 0
11 87 1 0
12 88 1 0
12 89 1 0
13 90 1 0
13 91 1 0
14 92 1 0
14 93 1 0
15 94 1 0
15 95 1 0
16 96 1 1
18 97 1 1
20 98 1 6
21 99 1 0
21100 1 0
25101 1 6
26102 1 0
26103 1 0
26104 1 0
27105 1 1
28106 1 0
28107 1 0
29108 1 0
29109 1 0
30110 1 0
30111 1 0
31112 1 0
31113 1 0
32114 1 0
32115 1 0
33116 1 0
33117 1 0
34118 1 0
34119 1 0
35120 1 0
35121 1 0
36122 1 0
36123 1 0
37124 1 0
37125 1 0
38126 1 0
38127 1 0
39128 1 0
39129 1 0
40130 1 6
41131 1 0
41132 1 0
41133 1 0
42134 1 0
42135 1 0
42136 1 0
44137 1 6
46138 1 6
47139 1 0
47140 1 0
51141 1 6
52142 1 0
52143 1 0
52144 1 0
53145 1 6
54146 1 0
55147 1 1
56148 1 0
57149 1 6
58150 1 0
59151 1 6
60152 1 0
61153 1 1
62154 1 0
63155 1 6
64156 1 0
M END
PDB for NP0001657 (Glucolipsin A)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 15.471 -3.824 1.072 0.00 0.00 C+0 HETATM 2 C UNK 0 14.776 -2.441 1.262 0.00 0.00 C+0 HETATM 3 C UNK 0 15.200 -1.647 0.048 0.00 0.00 C+0 HETATM 4 C UNK 0 13.322 -2.727 1.308 0.00 0.00 C+0 HETATM 5 C UNK 0 12.368 -1.624 1.525 0.00 0.00 C+0 HETATM 6 C UNK 0 12.335 -0.519 0.546 0.00 0.00 C+0 HETATM 7 C UNK 0 11.276 0.519 0.925 0.00 0.00 C+0 HETATM 8 C UNK 0 9.894 -0.017 0.970 0.00 0.00 C+0 HETATM 9 C UNK 0 8.925 1.067 1.364 0.00 0.00 C+0 HETATM 10 C UNK 0 8.976 2.189 0.390 0.00 0.00 C+0 HETATM 11 C UNK 0 8.035 3.293 0.665 0.00 0.00 C+0 HETATM 12 C UNK 0 6.596 3.020 0.769 0.00 0.00 C+0 HETATM 13 C UNK 0 5.810 2.476 -0.343 0.00 0.00 C+0 HETATM 14 C UNK 0 6.076 1.132 -0.878 0.00 0.00 C+0 HETATM 15 C UNK 0 5.167 0.756 -2.032 0.00 0.00 C+0 HETATM 16 C UNK 0 3.729 0.749 -1.659 0.00 0.00 C+0 HETATM 17 O UNK 0 3.281 -0.058 -0.718 0.00 0.00 O+0 HETATM 18 C UNK 0 3.591 -1.315 -0.476 0.00 0.00 C+0 HETATM 19 O UNK 0 2.749 -1.775 0.580 0.00 0.00 O+0 HETATM 20 C UNK 0 1.422 -1.497 0.296 0.00 0.00 C+0 HETATM 21 C UNK 0 0.487 -1.847 1.407 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.475 -0.913 1.702 0.00 0.00 O+0 HETATM 23 C UNK 0 -1.794 -0.942 1.967 0.00 0.00 C+0 HETATM 24 O UNK 0 -2.279 -0.786 3.148 0.00 0.00 O+0 HETATM 25 C UNK 0 -2.893 -1.157 0.942 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.707 -2.289 1.470 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.623 0.133 0.737 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.159 0.331 -0.663 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.157 -0.696 -1.116 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.380 -0.762 -0.275 0.00 0.00 C+0 HETATM 31 C UNK 0 -7.310 -1.827 -0.846 0.00 0.00 C+0 HETATM 32 C UNK 0 -8.558 -1.919 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -9.340 -0.656 0.076 0.00 0.00 C+0 HETATM 34 C UNK 0 -9.867 -0.130 -1.221 0.00 0.00 C+0 HETATM 35 C UNK 0 -10.606 1.132 -1.045 0.00 0.00 C+0 HETATM 36 C UNK 0 -11.752 1.268 -0.165 0.00 0.00 C+0 HETATM 37 C UNK 0 -12.996 0.473 -0.355 0.00 0.00 C+0 HETATM 38 C UNK 0 -12.889 -1.004 -0.209 0.00 0.00 C+0 HETATM 39 C UNK 0 -14.203 -1.683 -0.427 0.00 0.00 C+0 HETATM 40 C UNK 0 -15.315 -1.339 0.490 0.00 0.00 C+0 HETATM 41 C UNK 0 -15.001 -1.599 1.954 0.00 0.00 C+0 HETATM 42 C UNK 0 -16.053 -0.080 0.245 0.00 0.00 C+0 HETATM 43 O UNK 0 -3.104 1.259 1.152 0.00 0.00 O+0 HETATM 44 C UNK 0 -2.346 2.140 0.511 0.00 0.00 C+0 HETATM 45 O UNK 0 -0.991 1.831 0.390 0.00 0.00 O+0 HETATM 46 C UNK 0 -0.361 2.964 -0.107 0.00 0.00 C+0 HETATM 47 C UNK 0 0.913 2.649 -0.851 0.00 0.00 C+0 HETATM 48 O UNK 0 0.860 1.564 -1.677 0.00 0.00 O+0 HETATM 49 C UNK 0 1.498 1.113 -2.761 0.00 0.00 C+0 HETATM 50 O UNK 0 0.821 0.897 -3.837 0.00 0.00 O+0 HETATM 51 C UNK 0 2.934 0.796 -2.955 0.00 0.00 C+0 HETATM 52 C UNK 0 3.493 2.021 -3.712 0.00 0.00 C+0 HETATM 53 C UNK 0 -0.090 3.848 1.101 0.00 0.00 C+0 HETATM 54 O UNK 0 0.647 3.050 2.007 0.00 0.00 O+0 HETATM 55 C UNK 0 -1.429 4.151 1.716 0.00 0.00 C+0 HETATM 56 O UNK 0 -1.478 3.768 3.066 0.00 0.00 O+0 HETATM 57 C UNK 0 -2.574 3.596 0.924 0.00 0.00 C+0 HETATM 58 O UNK 0 -3.745 3.722 1.681 0.00 0.00 O+0 HETATM 59 C UNK 0 0.956 -2.036 -1.004 0.00 0.00 C+0 HETATM 60 O UNK 0 -0.110 -2.938 -0.720 0.00 0.00 O+0 HETATM 61 C UNK 0 2.028 -2.704 -1.787 0.00 0.00 C+0 HETATM 62 O UNK 0 1.681 -2.574 -3.158 0.00 0.00 O+0 HETATM 63 C UNK 0 3.433 -2.346 -1.554 0.00 0.00 C+0 HETATM 64 O UNK 0 4.256 -3.453 -1.270 0.00 0.00 O+0 HETATM 65 H UNK 0 16.546 -3.697 1.260 0.00 0.00 H+0 HETATM 66 H UNK 0 14.988 -4.546 1.760 0.00 0.00 H+0 HETATM 67 H UNK 0 15.306 -4.121 0.034 0.00 0.00 H+0 HETATM 68 H UNK 0 15.186 -2.040 2.195 0.00 0.00 H+0 HETATM 69 H UNK 0 16.080 -2.154 -0.444 0.00 0.00 H+0 HETATM 70 H UNK 0 15.465 -0.597 0.281 0.00 0.00 H+0 HETATM 71 H UNK 0 14.357 -1.636 -0.665 0.00 0.00 H+0 HETATM 72 H UNK 0 13.025 -3.253 0.357 0.00 0.00 H+0 HETATM 73 H UNK 0 13.113 -3.506 2.107 0.00 0.00 H+0 HETATM 74 H UNK 0 12.514 -1.201 2.556 0.00 0.00 H+0 HETATM 75 H UNK 0 11.333 -2.103 1.508 0.00 0.00 H+0 HETATM 76 H UNK 0 13.276 0.089 0.496 0.00 0.00 H+0 HETATM 77 H UNK 0 12.127 -0.872 -0.482 0.00 0.00 H+0 HETATM 78 H UNK 0 11.511 1.045 1.855 0.00 0.00 H+0 HETATM 79 H UNK 0 11.318 1.268 0.080 0.00 0.00 H+0 HETATM 80 H UNK 0 9.543 -0.430 -0.001 0.00 0.00 H+0 HETATM 81 H UNK 0 9.849 -0.816 1.770 0.00 0.00 H+0 HETATM 82 H UNK 0 7.913 0.604 1.350 0.00 0.00 H+0 HETATM 83 H UNK 0 9.100 1.407 2.422 0.00 0.00 H+0 HETATM 84 H UNK 0 10.035 2.655 0.578 0.00 0.00 H+0 HETATM 85 H UNK 0 8.997 1.873 -0.628 0.00 0.00 H+0 HETATM 86 H UNK 0 8.381 3.808 1.619 0.00 0.00 H+0 HETATM 87 H UNK 0 8.232 4.069 -0.166 0.00 0.00 H+0 HETATM 88 H UNK 0 6.129 4.026 1.108 0.00 0.00 H+0 HETATM 89 H UNK 0 6.455 2.404 1.724 0.00 0.00 H+0 HETATM 90 H UNK 0 5.816 3.258 -1.175 0.00 0.00 H+0 HETATM 91 H UNK 0 4.721 2.526 -0.000 0.00 0.00 H+0 HETATM 92 H UNK 0 7.144 1.080 -1.250 0.00 0.00 H+0 HETATM 93 H UNK 0 5.950 0.361 -0.075 0.00 0.00 H+0 HETATM 94 H UNK 0 5.361 1.530 -2.809 0.00 0.00 H+0 HETATM 95 H UNK 0 5.505 -0.196 -2.509 0.00 0.00 H+0 HETATM 96 H UNK 0 3.547 1.815 -1.270 0.00 0.00 H+0 HETATM 97 H UNK 0 4.614 -1.503 -0.045 0.00 0.00 H+0 HETATM 98 H UNK 0 1.378 -0.369 0.207 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.002 -2.819 1.157 0.00 0.00 H+0 HETATM 100 H UNK 0 1.144 -2.110 2.285 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.368 -1.524 0.037 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.246 -2.895 0.751 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.984 -3.008 1.964 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.349 -1.941 2.324 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.575 -0.021 1.351 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.306 0.368 -1.407 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.647 1.322 -0.768 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.748 -1.714 -1.249 0.00 0.00 H+0 HETATM 109 H UNK 0 -5.515 -0.399 -2.148 0.00 0.00 H+0 HETATM 110 H UNK 0 -6.219 -1.049 0.785 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.972 0.201 -0.339 0.00 0.00 H+0 HETATM 112 H UNK 0 -7.514 -1.688 -1.912 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.768 -2.791 -0.744 0.00 0.00 H+0 HETATM 114 H UNK 0 -8.228 -2.173 1.029 0.00 0.00 H+0 HETATM 115 H UNK 0 -9.181 -2.771 -0.336 0.00 0.00 H+0 HETATM 116 H UNK 0 -10.194 -0.858 0.782 0.00 0.00 H+0 HETATM 117 H UNK 0 -8.777 0.165 0.567 0.00 0.00 H+0 HETATM 118 H UNK 0 -10.302 -0.850 -1.906 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.891 0.213 -1.769 0.00 0.00 H+0 HETATM 120 H UNK 0 -10.967 1.426 -2.099 0.00 0.00 H+0 HETATM 121 H UNK 0 -9.870 1.969 -0.841 0.00 0.00 H+0 HETATM 122 H UNK 0 -11.483 1.259 0.938 0.00 0.00 H+0 HETATM 123 H UNK 0 -12.100 2.361 -0.271 0.00 0.00 H+0 HETATM 124 H UNK 0 -13.520 0.754 -1.325 0.00 0.00 H+0 HETATM 125 H UNK 0 -13.775 0.792 0.416 0.00 0.00 H+0 HETATM 126 H UNK 0 -12.555 -1.290 0.833 0.00 0.00 H+0 HETATM 127 H UNK 0 -12.120 -1.492 -0.854 0.00 0.00 H+0 HETATM 128 H UNK 0 -14.567 -1.421 -1.472 0.00 0.00 H+0 HETATM 129 H UNK 0 -14.053 -2.795 -0.501 0.00 0.00 H+0 HETATM 130 H UNK 0 -16.102 -2.178 0.265 0.00 0.00 H+0 HETATM 131 H UNK 0 -15.885 -1.983 2.501 0.00 0.00 H+0 HETATM 132 H UNK 0 -14.691 -0.666 2.483 0.00 0.00 H+0 HETATM 133 H UNK 0 -14.182 -2.348 2.021 0.00 0.00 H+0 HETATM 134 H UNK 0 -17.167 -0.323 0.187 0.00 0.00 H+0 HETATM 135 H UNK 0 -15.979 0.678 1.083 0.00 0.00 H+0 HETATM 136 H UNK 0 -15.778 0.366 -0.735 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.686 2.103 -0.554 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.989 3.560 -0.795 0.00 0.00 H+0 HETATM 139 H UNK 0 1.695 2.575 -0.034 0.00 0.00 H+0 HETATM 140 H UNK 0 1.191 3.561 -1.412 0.00 0.00 H+0 HETATM 141 H UNK 0 3.122 -0.039 -3.632 0.00 0.00 H+0 HETATM 142 H UNK 0 3.821 2.814 -3.041 0.00 0.00 H+0 HETATM 143 H UNK 0 2.668 2.491 -4.329 0.00 0.00 H+0 HETATM 144 H UNK 0 4.241 1.720 -4.474 0.00 0.00 H+0 HETATM 145 H UNK 0 0.494 4.731 0.852 0.00 0.00 H+0 HETATM 146 H UNK 0 0.445 2.086 1.869 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.534 5.261 1.725 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.099 2.840 3.171 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.724 4.265 0.051 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.560 3.520 2.654 0.00 0.00 H+0 HETATM 151 H UNK 0 0.389 -1.270 -1.619 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.389 -3.369 -1.562 0.00 0.00 H+0 HETATM 153 H UNK 0 1.962 -3.840 -1.643 0.00 0.00 H+0 HETATM 154 H UNK 0 1.162 -1.747 -3.228 0.00 0.00 H+0 HETATM 155 H UNK 0 3.864 -1.987 -2.537 0.00 0.00 H+0 HETATM 156 H UNK 0 4.129 -3.606 -0.279 0.00 0.00 H+0 CONECT 1 2 65 66 67 CONECT 2 1 3 4 68 CONECT 3 2 69 70 71 CONECT 4 2 5 72 73 CONECT 5 4 6 74 75 CONECT 6 5 7 76 77 CONECT 7 6 8 78 79 CONECT 8 7 9 80 81 CONECT 9 8 10 82 83 CONECT 10 9 11 84 85 CONECT 11 10 12 86 87 CONECT 12 11 13 88 89 CONECT 13 12 14 90 91 CONECT 14 13 15 92 93 CONECT 15 14 16 94 95 CONECT 16 15 17 51 96 CONECT 17 16 18 CONECT 18 17 19 63 97 CONECT 19 18 20 CONECT 20 19 21 59 98 CONECT 21 20 22 99 100 CONECT 22 21 23 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 27 101 CONECT 26 25 102 103 104 CONECT 27 25 28 43 105 CONECT 28 27 29 106 107 CONECT 29 28 30 108 109 CONECT 30 29 31 110 111 CONECT 31 30 32 112 113 CONECT 32 31 33 114 115 CONECT 33 32 34 116 117 CONECT 34 33 35 118 119 CONECT 35 34 36 120 121 CONECT 36 35 37 122 123 CONECT 37 36 38 124 125 CONECT 38 37 39 126 127 CONECT 39 38 40 128 129 CONECT 40 39 41 42 130 CONECT 41 40 131 132 133 CONECT 42 40 134 135 136 CONECT 43 27 44 CONECT 44 43 45 57 137 CONECT 45 44 46 CONECT 46 45 47 53 138 CONECT 47 46 48 139 140 CONECT 48 47 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 16 141 CONECT 52 51 142 143 144 CONECT 53 46 54 55 145 CONECT 54 53 146 CONECT 55 53 56 57 147 CONECT 56 55 148 CONECT 57 55 58 44 149 CONECT 58 57 150 CONECT 59 20 60 61 151 CONECT 60 59 152 CONECT 61 59 62 63 153 CONECT 62 61 154 CONECT 63 61 64 18 155 CONECT 64 63 156 CONECT 65 1 CONECT 66 1 CONECT 67 1 CONECT 68 2 CONECT 69 3 CONECT 70 3 CONECT 71 3 CONECT 72 4 CONECT 73 4 CONECT 74 5 CONECT 75 5 CONECT 76 6 CONECT 77 6 CONECT 78 7 CONECT 79 7 CONECT 80 8 CONECT 81 8 CONECT 82 9 CONECT 83 9 CONECT 84 10 CONECT 85 10 CONECT 86 11 CONECT 87 11 CONECT 88 12 CONECT 89 12 CONECT 90 13 CONECT 91 13 CONECT 92 14 CONECT 93 14 CONECT 94 15 CONECT 95 15 CONECT 96 16 CONECT 97 18 CONECT 98 20 CONECT 99 21 CONECT 100 21 CONECT 101 25 CONECT 102 26 CONECT 103 26 CONECT 104 26 CONECT 105 27 CONECT 106 28 CONECT 107 28 CONECT 108 29 CONECT 109 29 CONECT 110 30 CONECT 111 30 CONECT 112 31 CONECT 113 31 CONECT 114 32 CONECT 115 32 CONECT 116 33 CONECT 117 33 CONECT 118 34 CONECT 119 34 CONECT 120 35 CONECT 121 35 CONECT 122 36 CONECT 123 36 CONECT 124 37 CONECT 125 37 CONECT 126 38 CONECT 127 38 CONECT 128 39 CONECT 129 39 CONECT 130 40 CONECT 131 41 CONECT 132 41 CONECT 133 41 CONECT 134 42 CONECT 135 42 CONECT 136 42 CONECT 137 44 CONECT 138 46 CONECT 139 47 CONECT 140 47 CONECT 141 51 CONECT 142 52 CONECT 143 52 CONECT 144 52 CONECT 145 53 CONECT 146 54 CONECT 147 55 CONECT 148 56 CONECT 149 57 CONECT 150 58 CONECT 151 59 CONECT 152 60 CONECT 153 61 CONECT 154 62 CONECT 155 63 CONECT 156 64 MASTER 0 0 0 0 0 0 0 0 156 0 316 0 END SMILES for NP0001657 (Glucolipsin A)[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])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0001657 (Glucolipsin A)InChI=1S/C50H92O14/c1-33(2)27-23-19-15-11-7-9-13-17-21-25-29-37-35(5)47(57)59-31-40-42(52)44(54)46(56)50(64-40)62-38(30-26-22-18-14-10-8-12-16-20-24-28-34(3)4)36(6)48(58)60-32-39-41(51)43(53)45(55)49(61-37)63-39/h33-46,49-56H,7-32H2,1-6H3/t35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45-,46-,49+,50-/m0/s1 3D Structure for NP0001657 (Glucolipsin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C50H92O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 917.2720 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 916.64871 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,3S,4S,8R,9R,10R,11S,12S,14S,15S,19R,20R,21S,22S)-9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3,14-bis(13-methyltetradecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1^{8,12}]tetracosane-5,16-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,3S,4S,8R,9R,10R,11S,12S,14S,15S,19R,20R,21S,22S)-9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3,14-bis(13-methyltetradecyl)-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])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H92O14/c1-33(2)27-23-19-15-11-7-9-13-17-21-25-29-37-35(5)47(57)59-31-40-42(52)44(54)46(56)50(64-40)62-38(30-26-22-18-14-10-8-12-16-20-24-28-34(3)4)36(6)48(58)60-32-39-41(51)43(53)45(55)49(61-37)63-39/h33-46,49-56H,7-32H2,1-6H3/t35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45-,46-,49+,50-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | TURVNPRDJNOSQM-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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| Species Where Detected |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Saccharolipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Saccharolipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA015500 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444588 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 72823647 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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