Showing NP-Card for PGL K8 (NP0023516)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:35:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:41:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023516 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | PGL K8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 1-(4-{[(2R,5R)-4-{[(2R,5R)-4-{[(2R,5R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. PGL K8 is found in Mycobacterium sp. Based on a literature review very few articles have been published on 1-(4-{[(2R,5R)-4-{[(2R,5R)-4-{[(2R,5R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023516 (PGL K8)
Mrv1652307042108193D
161164 0 0 0 0 999 V2000
-10.9353 2.5897 2.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3571 1.9524 0.9673 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8447 3.0273 0.0843 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2478 2.6216 -1.2083 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2437 1.8449 -2.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0001 1.8623 -1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8883 0.7653 -1.7281 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9222 2.3487 -0.4490 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6424 1.7267 -0.3467 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3733 1.0959 0.9199 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4752 -0.0351 1.0954 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2036 -0.7390 2.3781 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0168 -1.9051 2.7355 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4830 -1.7921 2.8624 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9986 -0.8012 3.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2935 -1.8241 1.6184 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7706 -1.6882 2.0155 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.6500 -1.7134 0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1931 -3.1331 1.0999 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8592 -3.0887 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6961 2.5442 -1.1149 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2784 2.1257 -1.0441 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7026 2.3577 0.3115 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2871 1.8641 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2186 2.6170 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0820 2.1871 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3809 0.9479 0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6997 0.5582 0.9338 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1172 -0.5733 1.6251 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4491 -1.5810 0.7055 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4100 -2.8192 1.4110 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9655 -3.9314 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1097 -2.5849 2.7309 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6114 -3.7503 3.2888 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1373 -1.5051 2.5794 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8675 -1.5765 1.4224 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2301 -1.4450 1.5209 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7522 -2.7126 1.2998 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6569 -3.0486 -0.0219 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8848 -4.5313 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6483 -2.2451 -0.8555 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0041 -1.8673 -2.0193 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0861 -1.0171 -0.0279 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6373 -0.1111 -0.8947 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9183 0.2883 -0.6654 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7155 -0.2045 -1.7277 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1823 0.1155 -2.9636 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3786 0.5333 -3.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2292 1.2619 -2.9739 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2758 1.8541 -4.2595 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6169 2.3366 -1.9942 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5783 3.1414 -2.6032 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1067 1.7723 -0.6642 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4004 2.1448 -0.3954 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5088 2.9952 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8328 -0.4589 0.5912 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0220 0.7941 1.1462 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3905 1.8329 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3442 -0.2175 2.4748 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9227 0.0912 3.7715 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3146 1.3748 4.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2991 0.2094 1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0221 0.6449 1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0835 0.7762 -1.4752 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2301 0.4689 -2.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6272 1.4257 -3.0930 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9901 -0.8811 -3.0212 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2009 -1.9498 -1.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6170 -1.1797 -4.3201 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0858 -1.0789 -4.4575 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6652 0.2871 -4.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3591 1.7823 2.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7653 3.2528 1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1852 3.1826 2.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2516 1.4720 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6534 1.1708 1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0753 3.6128 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6625 3.7746 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0070 3.6029 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2771 1.9401 -1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9097 0.7863 -2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1227 2.2386 -3.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7841 0.7521 -1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4778 1.6780 1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4241 0.4962 0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4119 -0.6487 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4429 0.4708 1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1141 0.0254 3.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1276 -1.1150 2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5724 -2.3847 3.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8251 -2.7025 1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7706 -2.8195 3.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3250 -0.6362 4.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9491 -1.1799 4.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2838 0.1794 3.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0940 -1.0803 0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0063 -2.5380 2.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9173 -0.7174 2.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7489 -2.7204 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3057 -1.0033 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6713 -1.3920 1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6518 -2.5376 -0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8744 -2.5481 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7418 -4.1374 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8170 3.6307 -0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0346 2.6354 -2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6808 2.7540 -1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5996 3.5442 0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2838 2.2101 1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4460 3.5876 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9165 2.7680 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2942 -0.9432 2.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3154 -3.0073 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8351 -3.7418 -0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4203 -4.8921 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0490 -4.1225 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3405 -2.2089 3.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2897 -3.4871 3.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7607 -1.3862 3.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5675 -1.2108 2.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6466 -2.8031 -0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7392 -4.8301 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9121 -4.8308 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1793 -5.1319 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5262 -2.8971 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5925 -1.5929 -2.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7119 -1.3886 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3273 -0.1732 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7176 -0.7963 -3.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8252 -0.3761 -4.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0809 1.0853 -3.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0657 1.2508 -4.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1484 0.9532 -2.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4779 2.8024 -4.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7070 2.9815 -1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4419 4.0595 -2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4621 2.2718 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9232 3.9442 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5734 3.3127 0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2666 2.5232 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1329 -0.2861 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2886 1.7387 0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5688 2.7368 1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8362 2.1285 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8966 0.6186 2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9472 1.5662 5.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3981 1.5166 4.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7471 2.1021 3.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4842 -0.7633 1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8444 0.0288 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8467 -0.9789 -3.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3881 -1.8588 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1618 -1.7418 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2030 -2.9142 -2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3338 -2.2139 -4.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1739 -0.5130 -5.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3290 -1.3937 -5.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6302 -1.8417 -3.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0997 0.4455 -3.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9287 1.0960 -4.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4877 0.4496 -5.0128 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
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 2 0 0 0 0
6 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
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14 15 1 0 0 0 0
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16 19 1 0 0 0 0
19 20 1 0 0 0 0
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49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
43 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
35 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
27 62 1 0 0 0 0
62 63 2 0 0 0 0
22 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
63 24 1 0 0 0 0
59 29 1 0 0 0 0
56 37 1 0 0 0 0
53 45 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
2 75 1 0 0 0 0
2 76 1 0 0 0 0
3 77 1 0 0 0 0
3 78 1 0 0 0 0
4 79 1 6 0 0 0
5 80 1 0 0 0 0
5 81 1 0 0 0 0
5 82 1 0 0 0 0
9 83 1 6 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 1 0 0 0
15 93 1 0 0 0 0
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15 95 1 0 0 0 0
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29112 1 1 0 0 0
31113 1 1 0 0 0
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49133 1 1 0 0 0
50134 1 0 0 0 0
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55140 1 0 0 0 0
56141 1 6 0 0 0
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67151 1 6 0 0 0
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70157 1 0 0 0 0
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71159 1 0 0 0 0
71160 1 0 0 0 0
71161 1 0 0 0 0
M END
3D MOL for NP0023516 (PGL K8)
RDKit 3D
161164 0 0 0 0 0 0 0 0999 V2000
-10.9353 2.5897 2.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3571 1.9524 0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8447 3.0273 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2478 2.6216 -1.2083 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2437 1.8449 -2.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0001 1.8623 -1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8883 0.7653 -1.7281 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9222 2.3487 -0.4490 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6424 1.7267 -0.3467 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3733 1.0959 0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4752 -0.0351 1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2036 -0.7390 2.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0168 -1.9051 2.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4830 -1.7921 2.8624 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9986 -0.8012 3.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2935 -1.8241 1.6184 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7706 -1.6882 2.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6500 -1.7134 0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1931 -3.1331 1.0999 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8592 -3.0887 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6961 2.5442 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2784 2.1257 -1.0441 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7026 2.3577 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2871 1.8641 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2186 2.6170 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0820 2.1871 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3809 0.9479 0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6997 0.5582 0.9338 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1172 -0.5733 1.6251 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4491 -1.5810 0.7055 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4100 -2.8192 1.4110 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9655 -3.9314 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1097 -2.5849 2.7309 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6114 -3.7503 3.2888 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1373 -1.5051 2.5794 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8675 -1.5765 1.4224 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2301 -1.4450 1.5209 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7522 -2.7126 1.2998 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6569 -3.0486 -0.0219 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8848 -4.5313 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6483 -2.2451 -0.8555 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0041 -1.8673 -2.0193 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0023516 (PGL K8)
Mrv1652307042108193D
161164 0 0 0 0 999 V2000
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10.4779 2.8024 -4.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7070 2.9815 -1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4419 4.0595 -2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4621 2.2718 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9232 3.9442 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5734 3.3127 0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2666 2.5232 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1329 -0.2861 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2886 1.7387 0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5688 2.7368 1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8362 2.1285 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8966 0.6186 2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9472 1.5662 5.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3981 1.5166 4.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7471 2.1021 3.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4842 -0.7633 1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8444 0.0288 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8467 -0.9789 -3.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3881 -1.8588 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1618 -1.7418 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2030 -2.9142 -2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3338 -2.2139 -4.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1739 -0.5130 -5.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3290 -1.3937 -5.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6302 -1.8417 -3.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0997 0.4455 -3.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9287 1.0960 -4.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4877 0.4496 -5.0128 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
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 2 0 0 0 0
6 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
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
9 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
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24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
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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
31 33 1 0 0 0 0
33 34 1 0 0 0 0
33 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
41 42 1 0 0 0 0
41 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
47 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
43 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
35 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
27 62 1 0 0 0 0
62 63 2 0 0 0 0
22 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
63 24 1 0 0 0 0
59 29 1 0 0 0 0
56 37 1 0 0 0 0
53 45 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
2 75 1 0 0 0 0
2 76 1 0 0 0 0
3 77 1 0 0 0 0
3 78 1 0 0 0 0
4 79 1 6 0 0 0
5 80 1 0 0 0 0
5 81 1 0 0 0 0
5 82 1 0 0 0 0
9 83 1 6 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 1 0 0 0
15 93 1 0 0 0 0
15 94 1 0 0 0 0
15 95 1 0 0 0 0
16 96 1 6 0 0 0
17 97 1 0 0 0 0
17 98 1 0 0 0 0
18 99 1 0 0 0 0
18100 1 0 0 0 0
18101 1 0 0 0 0
20102 1 0 0 0 0
20103 1 0 0 0 0
20104 1 0 0 0 0
21105 1 0 0 0 0
21106 1 0 0 0 0
22107 1 6 0 0 0
23108 1 0 0 0 0
23109 1 0 0 0 0
25110 1 0 0 0 0
26111 1 0 0 0 0
29112 1 1 0 0 0
31113 1 1 0 0 0
32114 1 0 0 0 0
32115 1 0 0 0 0
32116 1 0 0 0 0
33117 1 1 0 0 0
34118 1 0 0 0 0
35119 1 1 0 0 0
37120 1 1 0 0 0
39121 1 6 0 0 0
40122 1 0 0 0 0
40123 1 0 0 0 0
40124 1 0 0 0 0
41125 1 6 0 0 0
42126 1 0 0 0 0
43127 1 1 0 0 0
45128 1 1 0 0 0
47129 1 6 0 0 0
48130 1 0 0 0 0
48131 1 0 0 0 0
48132 1 0 0 0 0
49133 1 1 0 0 0
50134 1 0 0 0 0
51135 1 1 0 0 0
52136 1 0 0 0 0
53137 1 1 0 0 0
55138 1 0 0 0 0
55139 1 0 0 0 0
55140 1 0 0 0 0
56141 1 6 0 0 0
58142 1 0 0 0 0
58143 1 0 0 0 0
58144 1 0 0 0 0
59145 1 6 0 0 0
61146 1 0 0 0 0
61147 1 0 0 0 0
61148 1 0 0 0 0
62149 1 0 0 0 0
63150 1 0 0 0 0
67151 1 6 0 0 0
68152 1 0 0 0 0
68153 1 0 0 0 0
68154 1 0 0 0 0
69155 1 0 0 0 0
69156 1 0 0 0 0
70157 1 0 0 0 0
70158 1 0 0 0 0
71159 1 0 0 0 0
71160 1 0 0 0 0
71161 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023516
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1([H])[C@]([H])(O[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(O[C@]2([H])[C@]([H])(O[H])[C@]([H])(O[C@]([H])(O[C@]3([H])[C@]([H])(O[H])[C@@]([H])(O[C@]([H])(OC4=C([H])C([H])=C(C([H])=C4[H])C([H])([H])[C@@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]3([H])OC([H])([H])[H])C([H])([H])[H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])O[C@]1([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H90O18/c1-14-19-30(5)49(58)67-37(22-18-17-21-29(4)39(16-3)60-10)28-38(68-50(59)31(6)20-15-2)27-35-23-25-36(26-24-35)69-52-47(62-12)44(41(55)33(8)65-52)71-53-48(63-13)45(42(56)34(9)66-53)70-51-46(61-11)43(57)40(54)32(7)64-51/h23-26,29-34,37-48,51-57H,14-22,27-28H2,1-13H3/t29-,30+,31+,32-,33+,34-,37-,38-,39+,40+,41-,42-,43+,44-,45-,46+,47+,48+,51-,52-,53-/m1/s1
> <INCHI_KEY>
NHXHDQFTVZUNTA-IHDDPFCSSA-N
> <FORMULA>
C53H90O18
> <MOLECULAR_WEIGHT>
1015.285
> <EXACT_MASS>
1014.612716058
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
161
> <JCHEM_AVERAGE_POLARIZABILITY>
112.18315572742029
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,9R,10S)-1-(4-{[(2R,3S,4R,5R,6S)-4-{[(2R,3S,4R,5R,6R)-4-{[(2R,3S,4S,5R,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-{[(2S)-2-methylpentanoyl]oxy}dodecan-4-yl (2S)-2-methylpentanoate
> <ALOGPS_LOGP>
5.63
> <JCHEM_LOGP>
8.256446699333331
> <ALOGPS_LOGS>
-5.00
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.992113489391684
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.486296502098224
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5614107098088756
> <JCHEM_POLAR_SURFACE_AREA>
225.81999999999996
> <JCHEM_REFRACTIVITY>
259.5821
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.02e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,9R,10S)-1-(4-{[(2R,3S,4R,5R,6S)-4-{[(2R,3S,4R,5R,6R)-4-{[(2R,3S,4S,5R,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-{[(2S)-2-methylpentanoyl]oxy}dodecan-4-yl (2S)-2-methylpentanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023516 (PGL K8)
RDKit 3D
161164 0 0 0 0 0 0 0 0999 V2000
-10.9353 2.5897 2.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3571 1.9524 0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8447 3.0273 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2478 2.6216 -1.2083 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2437 1.8449 -2.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0001 1.8623 -1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8883 0.7653 -1.7281 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9222 2.3487 -0.4490 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6424 1.7267 -0.3467 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3733 1.0959 0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4752 -0.0351 1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2036 -0.7390 2.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0168 -1.9051 2.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4830 -1.7921 2.8624 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9986 -0.8012 3.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2935 -1.8241 1.6184 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7706 -1.6882 2.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6500 -1.7134 0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1931 -3.1331 1.0999 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8592 -3.0887 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6961 2.5442 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2784 2.1257 -1.0441 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7026 2.3577 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2871 1.8641 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2186 2.6170 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0820 2.1871 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3809 0.9479 0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6997 0.5582 0.9338 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1172 -0.5733 1.6251 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4491 -1.5810 0.7055 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4100 -2.8192 1.4110 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9655 -3.9314 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1097 -2.5849 2.7309 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6114 -3.7503 3.2888 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1373 -1.5051 2.5794 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8675 -1.5765 1.4224 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2301 -1.4450 1.5209 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7522 -2.7126 1.2998 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6569 -3.0486 -0.0219 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8848 -4.5313 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6483 -2.2451 -0.8555 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0041 -1.8673 -2.0193 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0861 -1.0171 -0.0279 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6373 -0.1111 -0.8947 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9183 0.2883 -0.6654 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7155 -0.2045 -1.7277 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1823 0.1155 -2.9636 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3786 0.5333 -3.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2292 1.2619 -2.9739 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2758 1.8541 -4.2595 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6169 2.3366 -1.9942 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5783 3.1414 -2.6032 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1067 1.7723 -0.6642 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4004 2.1448 -0.3954 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5088 2.9952 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8328 -0.4589 0.5912 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0220 0.7941 1.1462 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3905 1.8329 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3442 -0.2175 2.4748 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9227 0.0912 3.7715 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3146 1.3748 4.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2991 0.2094 1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0221 0.6449 1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0835 0.7762 -1.4752 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2301 0.4689 -2.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6272 1.4257 -3.0930 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9901 -0.8811 -3.0212 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2009 -1.9498 -1.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6170 -1.1797 -4.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0858 -1.0789 -4.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6652 0.2871 -4.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3591 1.7823 2.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7653 3.2528 1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1852 3.1826 2.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2516 1.4720 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6534 1.1708 1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0753 3.6128 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6625 3.7746 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0070 3.6029 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2771 1.9401 -1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9097 0.7863 -2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1227 2.2386 -3.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7841 0.7521 -1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4778 1.6780 1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4241 0.4962 0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4119 -0.6487 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4429 0.4708 1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1141 0.0254 3.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1276 -1.1150 2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5724 -2.3847 3.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8251 -2.7025 1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7706 -2.8195 3.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3250 -0.6362 4.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9491 -1.1799 4.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2838 0.1794 3.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0940 -1.0803 0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0063 -2.5380 2.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9173 -0.7174 2.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7489 -2.7204 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3057 -1.0033 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6713 -1.3920 1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6518 -2.5376 -0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8744 -2.5481 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7418 -4.1374 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8170 3.6307 -0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0346 2.6354 -2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6808 2.7540 -1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5996 3.5442 0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2838 2.2101 1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4460 3.5876 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9165 2.7680 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2942 -0.9432 2.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3154 -3.0073 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8351 -3.7418 -0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4203 -4.8921 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0490 -4.1225 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3405 -2.2089 3.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2897 -3.4871 3.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7607 -1.3862 3.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5675 -1.2108 2.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6466 -2.8031 -0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7392 -4.8301 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9121 -4.8308 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1793 -5.1319 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5262 -2.8971 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5925 -1.5929 -2.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7119 -1.3886 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3273 -0.1732 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7176 -0.7963 -3.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8252 -0.3761 -4.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0809 1.0853 -3.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0657 1.2508 -4.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1484 0.9532 -2.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4779 2.8024 -4.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7070 2.9815 -1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4419 4.0595 -2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4621 2.2718 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9232 3.9442 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5734 3.3127 0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2666 2.5232 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1329 -0.2861 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2886 1.7387 0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5688 2.7368 1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8362 2.1285 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8966 0.6186 2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9472 1.5662 5.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3981 1.5166 4.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7471 2.1021 3.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4842 -0.7633 1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8444 0.0288 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8467 -0.9789 -3.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3881 -1.8588 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1618 -1.7418 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2030 -2.9142 -2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3338 -2.2139 -4.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1739 -0.5130 -5.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3290 -1.3937 -5.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6302 -1.8417 -3.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0997 0.4455 -3.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9287 1.0960 -4.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4877 0.4496 -5.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
6 7 2 0
6 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
14 16 1 0
16 17 1 0
17 18 1 0
16 19 1 0
19 20 1 0
9 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
33 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
41 42 1 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
54 55 1 0
43 56 1 0
56 57 1 0
57 58 1 0
35 59 1 0
59 60 1 0
60 61 1 0
27 62 1 0
62 63 2 0
22 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
70 71 1 0
63 24 1 0
59 29 1 0
56 37 1 0
53 45 1 0
1 72 1 0
1 73 1 0
1 74 1 0
2 75 1 0
2 76 1 0
3 77 1 0
3 78 1 0
4 79 1 6
5 80 1 0
5 81 1 0
5 82 1 0
9 83 1 6
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 1
15 93 1 0
15 94 1 0
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16 96 1 6
17 97 1 0
17 98 1 0
18 99 1 0
18100 1 0
18101 1 0
20102 1 0
20103 1 0
20104 1 0
21105 1 0
21106 1 0
22107 1 6
23108 1 0
23109 1 0
25110 1 0
26111 1 0
29112 1 1
31113 1 1
32114 1 0
32115 1 0
32116 1 0
33117 1 1
34118 1 0
35119 1 1
37120 1 1
39121 1 6
40122 1 0
40123 1 0
40124 1 0
41125 1 6
42126 1 0
43127 1 1
45128 1 1
47129 1 6
48130 1 0
48131 1 0
48132 1 0
49133 1 1
50134 1 0
51135 1 1
52136 1 0
53137 1 1
55138 1 0
55139 1 0
55140 1 0
56141 1 6
58142 1 0
58143 1 0
58144 1 0
59145 1 6
61146 1 0
61147 1 0
61148 1 0
62149 1 0
63150 1 0
67151 1 6
68152 1 0
68153 1 0
68154 1 0
69155 1 0
69156 1 0
70157 1 0
70158 1 0
71159 1 0
71160 1 0
71161 1 0
M END
PDB for NP0023516 (PGL K8)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -10.935 2.590 2.243 0.00 0.00 C+0 HETATM 2 C UNK 0 -10.357 1.952 0.967 0.00 0.00 C+0 HETATM 3 C UNK 0 -9.845 3.027 0.084 0.00 0.00 C+0 HETATM 4 C UNK 0 -9.248 2.622 -1.208 0.00 0.00 C+0 HETATM 5 C UNK 0 -10.244 1.845 -2.080 0.00 0.00 C+0 HETATM 6 C UNK 0 -8.000 1.862 -1.145 0.00 0.00 C+0 HETATM 7 O UNK 0 -7.888 0.765 -1.728 0.00 0.00 O+0 HETATM 8 O UNK 0 -6.922 2.349 -0.449 0.00 0.00 O+0 HETATM 9 C UNK 0 -5.642 1.727 -0.347 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.373 1.096 0.920 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.475 -0.035 1.095 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.204 -0.739 2.378 0.00 0.00 C+0 HETATM 13 C UNK 0 -7.017 -1.905 2.736 0.00 0.00 C+0 HETATM 14 C UNK 0 -8.483 -1.792 2.862 0.00 0.00 C+0 HETATM 15 C UNK 0 -8.999 -0.801 3.849 0.00 0.00 C+0 HETATM 16 C UNK 0 -9.293 -1.824 1.618 0.00 0.00 C+0 HETATM 17 C UNK 0 -10.771 -1.688 2.015 0.00 0.00 C+0 HETATM 18 C UNK 0 -11.650 -1.713 0.793 0.00 0.00 C+0 HETATM 19 O UNK 0 -9.193 -3.133 1.100 0.00 0.00 O+0 HETATM 20 C UNK 0 -8.859 -3.089 -0.255 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.696 2.544 -1.115 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.278 2.126 -1.044 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.703 2.358 0.312 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.287 1.864 0.450 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.219 2.617 0.040 0.00 0.00 C+0 HETATM 26 C UNK 0 1.082 2.187 0.200 0.00 0.00 C+0 HETATM 27 C UNK 0 1.381 0.948 0.796 0.00 0.00 C+0 HETATM 28 O UNK 0 2.700 0.558 0.934 0.00 0.00 O+0 HETATM 29 C UNK 0 3.117 -0.573 1.625 0.00 0.00 C+0 HETATM 30 O UNK 0 3.449 -1.581 0.706 0.00 0.00 O+0 HETATM 31 C UNK 0 3.410 -2.819 1.411 0.00 0.00 C+0 HETATM 32 C UNK 0 3.966 -3.931 0.598 0.00 0.00 C+0 HETATM 33 C UNK 0 4.110 -2.585 2.731 0.00 0.00 C+0 HETATM 34 O UNK 0 4.611 -3.750 3.289 0.00 0.00 O+0 HETATM 35 C UNK 0 5.137 -1.505 2.579 0.00 0.00 C+0 HETATM 36 O UNK 0 5.867 -1.577 1.422 0.00 0.00 O+0 HETATM 37 C UNK 0 7.230 -1.445 1.521 0.00 0.00 C+0 HETATM 38 O UNK 0 7.752 -2.713 1.300 0.00 0.00 O+0 HETATM 39 C UNK 0 7.657 -3.049 -0.022 0.00 0.00 C+0 HETATM 40 C UNK 0 7.885 -4.531 -0.205 0.00 0.00 C+0 HETATM 41 C UNK 0 8.648 -2.245 -0.856 0.00 0.00 C+0 HETATM 42 O UNK 0 8.004 -1.867 -2.019 0.00 0.00 O+0 HETATM 43 C UNK 0 9.086 -1.017 -0.028 0.00 0.00 C+0 HETATM 44 O UNK 0 9.637 -0.111 -0.895 0.00 0.00 O+0 HETATM 45 C UNK 0 10.918 0.288 -0.665 0.00 0.00 C+0 HETATM 46 O UNK 0 11.716 -0.205 -1.728 0.00 0.00 O+0 HETATM 47 C UNK 0 11.182 0.116 -2.964 0.00 0.00 C+0 HETATM 48 C UNK 0 12.379 0.533 -3.833 0.00 0.00 C+0 HETATM 49 C UNK 0 10.229 1.262 -2.974 0.00 0.00 C+0 HETATM 50 O UNK 0 10.276 1.854 -4.260 0.00 0.00 O+0 HETATM 51 C UNK 0 10.617 2.337 -1.994 0.00 0.00 C+0 HETATM 52 O UNK 0 11.578 3.141 -2.603 0.00 0.00 O+0 HETATM 53 C UNK 0 11.107 1.772 -0.664 0.00 0.00 C+0 HETATM 54 O UNK 0 12.400 2.145 -0.395 0.00 0.00 O+0 HETATM 55 C UNK 0 12.509 2.995 0.702 0.00 0.00 C+0 HETATM 56 C UNK 0 7.833 -0.459 0.591 0.00 0.00 C+0 HETATM 57 O UNK 0 8.022 0.794 1.146 0.00 0.00 O+0 HETATM 58 C UNK 0 7.391 1.833 0.528 0.00 0.00 C+0 HETATM 59 C UNK 0 4.344 -0.218 2.475 0.00 0.00 C+0 HETATM 60 O UNK 0 3.923 0.091 3.772 0.00 0.00 O+0 HETATM 61 C UNK 0 4.315 1.375 4.145 0.00 0.00 C+0 HETATM 62 C UNK 0 0.299 0.209 1.199 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.022 0.645 1.036 0.00 0.00 C+0 HETATM 64 O UNK 0 -3.083 0.776 -1.475 0.00 0.00 O+0 HETATM 65 C UNK 0 -2.230 0.469 -2.529 0.00 0.00 C+0 HETATM 66 O UNK 0 -1.627 1.426 -3.093 0.00 0.00 O+0 HETATM 67 C UNK 0 -1.990 -0.881 -3.021 0.00 0.00 C+0 HETATM 68 C UNK 0 -2.201 -1.950 -1.957 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.617 -1.180 -4.320 0.00 0.00 C+0 HETATM 70 C UNK 0 -4.086 -1.079 -4.457 0.00 0.00 C+0 HETATM 71 C UNK 0 -4.665 0.287 -4.257 0.00 0.00 C+0 HETATM 72 H UNK 0 -11.359 1.782 2.878 0.00 0.00 H+0 HETATM 73 H UNK 0 -11.765 3.253 1.946 0.00 0.00 H+0 HETATM 74 H UNK 0 -10.185 3.183 2.770 0.00 0.00 H+0 HETATM 75 H UNK 0 -11.252 1.472 0.481 0.00 0.00 H+0 HETATM 76 H UNK 0 -9.653 1.171 1.219 0.00 0.00 H+0 HETATM 77 H UNK 0 -9.075 3.613 0.650 0.00 0.00 H+0 HETATM 78 H UNK 0 -10.662 3.775 -0.114 0.00 0.00 H+0 HETATM 79 H UNK 0 -9.007 3.603 -1.744 0.00 0.00 H+0 HETATM 80 H UNK 0 -11.277 1.940 -1.694 0.00 0.00 H+0 HETATM 81 H UNK 0 -9.910 0.786 -2.113 0.00 0.00 H+0 HETATM 82 H UNK 0 -10.123 2.239 -3.112 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.784 0.752 -1.061 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.478 1.678 1.831 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.424 0.496 0.977 0.00 0.00 H+0 HETATM 86 H UNK 0 -6.412 -0.649 0.186 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.443 0.471 1.124 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.114 0.025 3.192 0.00 0.00 H+0 HETATM 89 H UNK 0 -5.128 -1.115 2.291 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.572 -2.385 3.654 0.00 0.00 H+0 HETATM 91 H UNK 0 -6.825 -2.703 1.942 0.00 0.00 H+0 HETATM 92 H UNK 0 -8.771 -2.820 3.375 0.00 0.00 H+0 HETATM 93 H UNK 0 -8.325 -0.636 4.709 0.00 0.00 H+0 HETATM 94 H UNK 0 -9.949 -1.180 4.275 0.00 0.00 H+0 HETATM 95 H UNK 0 -9.284 0.179 3.365 0.00 0.00 H+0 HETATM 96 H UNK 0 -9.094 -1.080 0.858 0.00 0.00 H+0 HETATM 97 H UNK 0 -11.006 -2.538 2.659 0.00 0.00 H+0 HETATM 98 H UNK 0 -10.917 -0.717 2.539 0.00 0.00 H+0 HETATM 99 H UNK 0 -11.749 -2.720 0.385 0.00 0.00 H+0 HETATM 100 H UNK 0 -11.306 -1.003 0.011 0.00 0.00 H+0 HETATM 101 H UNK 0 -12.671 -1.392 1.115 0.00 0.00 H+0 HETATM 102 H UNK 0 -9.652 -2.538 -0.791 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.874 -2.548 -0.315 0.00 0.00 H+0 HETATM 104 H UNK 0 -8.742 -4.137 -0.596 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.817 3.631 -0.761 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.035 2.635 -2.189 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.681 2.754 -1.793 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.600 3.544 0.322 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.284 2.210 1.188 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.446 3.588 -0.424 0.00 0.00 H+0 HETATM 111 H UNK 0 1.917 2.768 -0.120 0.00 0.00 H+0 HETATM 112 H UNK 0 2.294 -0.943 2.260 0.00 0.00 H+0 HETATM 113 H UNK 0 2.315 -3.007 1.551 0.00 0.00 H+0 HETATM 114 H UNK 0 3.835 -3.742 -0.485 0.00 0.00 H+0 HETATM 115 H UNK 0 3.420 -4.892 0.795 0.00 0.00 H+0 HETATM 116 H UNK 0 5.049 -4.122 0.793 0.00 0.00 H+0 HETATM 117 H UNK 0 3.341 -2.209 3.438 0.00 0.00 H+0 HETATM 118 H UNK 0 5.290 -3.487 3.963 0.00 0.00 H+0 HETATM 119 H UNK 0 5.761 -1.386 3.493 0.00 0.00 H+0 HETATM 120 H UNK 0 7.567 -1.211 2.564 0.00 0.00 H+0 HETATM 121 H UNK 0 6.647 -2.803 -0.390 0.00 0.00 H+0 HETATM 122 H UNK 0 7.739 -4.830 -1.265 0.00 0.00 H+0 HETATM 123 H UNK 0 8.912 -4.831 0.096 0.00 0.00 H+0 HETATM 124 H UNK 0 7.179 -5.132 0.399 0.00 0.00 H+0 HETATM 125 H UNK 0 9.526 -2.897 -1.008 0.00 0.00 H+0 HETATM 126 H UNK 0 8.592 -1.593 -2.751 0.00 0.00 H+0 HETATM 127 H UNK 0 9.712 -1.389 0.776 0.00 0.00 H+0 HETATM 128 H UNK 0 11.327 -0.173 0.257 0.00 0.00 H+0 HETATM 129 H UNK 0 10.718 -0.796 -3.398 0.00 0.00 H+0 HETATM 130 H UNK 0 12.825 -0.376 -4.256 0.00 0.00 H+0 HETATM 131 H UNK 0 13.081 1.085 -3.187 0.00 0.00 H+0 HETATM 132 H UNK 0 12.066 1.251 -4.630 0.00 0.00 H+0 HETATM 133 H UNK 0 9.148 0.953 -2.876 0.00 0.00 H+0 HETATM 134 H UNK 0 10.478 2.802 -4.243 0.00 0.00 H+0 HETATM 135 H UNK 0 9.707 2.982 -1.865 0.00 0.00 H+0 HETATM 136 H UNK 0 11.442 4.059 -2.277 0.00 0.00 H+0 HETATM 137 H UNK 0 10.462 2.272 0.118 0.00 0.00 H+0 HETATM 138 H UNK 0 11.923 3.944 0.532 0.00 0.00 H+0 HETATM 139 H UNK 0 13.573 3.313 0.754 0.00 0.00 H+0 HETATM 140 H UNK 0 12.267 2.523 1.659 0.00 0.00 H+0 HETATM 141 H UNK 0 7.133 -0.286 -0.283 0.00 0.00 H+0 HETATM 142 H UNK 0 6.289 1.739 0.488 0.00 0.00 H+0 HETATM 143 H UNK 0 7.569 2.737 1.189 0.00 0.00 H+0 HETATM 144 H UNK 0 7.836 2.128 -0.443 0.00 0.00 H+0 HETATM 145 H UNK 0 4.897 0.619 2.052 0.00 0.00 H+0 HETATM 146 H UNK 0 3.947 1.566 5.177 0.00 0.00 H+0 HETATM 147 H UNK 0 5.398 1.517 4.103 0.00 0.00 H+0 HETATM 148 H UNK 0 3.747 2.102 3.491 0.00 0.00 H+0 HETATM 149 H UNK 0 0.484 -0.763 1.659 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.844 0.029 1.366 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.847 -0.979 -3.231 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.388 -1.859 -1.229 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.162 -1.742 -1.434 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.203 -2.914 -2.485 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.334 -2.214 -4.694 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.174 -0.513 -5.121 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.329 -1.394 -5.518 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.630 -1.842 -3.840 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.100 0.446 -3.265 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.929 1.096 -4.483 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.488 0.450 -5.013 0.00 0.00 H+0 CONECT 1 2 72 73 74 CONECT 2 1 3 75 76 CONECT 3 2 4 77 78 CONECT 4 3 5 6 79 CONECT 5 4 80 81 82 CONECT 6 4 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 21 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 16 92 CONECT 15 14 93 94 95 CONECT 16 14 17 19 96 CONECT 17 16 18 97 98 CONECT 18 17 99 100 101 CONECT 19 16 20 CONECT 20 19 102 103 104 CONECT 21 9 22 105 106 CONECT 22 21 23 64 107 CONECT 23 22 24 108 109 CONECT 24 23 25 63 CONECT 25 24 26 110 CONECT 26 25 27 111 CONECT 27 26 28 62 CONECT 28 27 29 CONECT 29 28 30 59 112 CONECT 30 29 31 CONECT 31 30 32 33 113 CONECT 32 31 114 115 116 CONECT 33 31 34 35 117 CONECT 34 33 118 CONECT 35 33 36 59 119 CONECT 36 35 37 CONECT 37 36 38 56 120 CONECT 38 37 39 CONECT 39 38 40 41 121 CONECT 40 39 122 123 124 CONECT 41 39 42 43 125 CONECT 42 41 126 CONECT 43 41 44 56 127 CONECT 44 43 45 CONECT 45 44 46 53 128 CONECT 46 45 47 CONECT 47 46 48 49 129 CONECT 48 47 130 131 132 CONECT 49 47 50 51 133 CONECT 50 49 134 CONECT 51 49 52 53 135 CONECT 52 51 136 CONECT 53 51 54 45 137 CONECT 54 53 55 CONECT 55 54 138 139 140 CONECT 56 43 57 37 141 CONECT 57 56 58 CONECT 58 57 142 143 144 CONECT 59 35 60 29 145 CONECT 60 59 61 CONECT 61 60 146 147 148 CONECT 62 27 63 149 CONECT 63 62 24 150 CONECT 64 22 65 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 69 151 CONECT 68 67 152 153 154 CONECT 69 67 70 155 156 CONECT 70 69 71 157 158 CONECT 71 70 159 160 161 CONECT 72 1 CONECT 73 1 CONECT 74 1 CONECT 75 2 CONECT 76 2 CONECT 77 3 CONECT 78 3 CONECT 79 4 CONECT 80 5 CONECT 81 5 CONECT 82 5 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 15 CONECT 94 15 CONECT 95 15 CONECT 96 16 CONECT 97 17 CONECT 98 17 CONECT 99 18 CONECT 100 18 CONECT 101 18 CONECT 102 20 CONECT 103 20 CONECT 104 20 CONECT 105 21 CONECT 106 21 CONECT 107 22 CONECT 108 23 CONECT 109 23 CONECT 110 25 CONECT 111 26 CONECT 112 29 CONECT 113 31 CONECT 114 32 CONECT 115 32 CONECT 116 32 CONECT 117 33 CONECT 118 34 CONECT 119 35 CONECT 120 37 CONECT 121 39 CONECT 122 40 CONECT 123 40 CONECT 124 40 CONECT 125 41 CONECT 126 42 CONECT 127 43 CONECT 128 45 CONECT 129 47 CONECT 130 48 CONECT 131 48 CONECT 132 48 CONECT 133 49 CONECT 134 50 CONECT 135 51 CONECT 136 52 CONECT 137 53 CONECT 138 55 CONECT 139 55 CONECT 140 55 CONECT 141 56 CONECT 142 58 CONECT 143 58 CONECT 144 58 CONECT 145 59 CONECT 146 61 CONECT 147 61 CONECT 148 61 CONECT 149 62 CONECT 150 63 CONECT 151 67 CONECT 152 68 CONECT 153 68 CONECT 154 68 CONECT 155 69 CONECT 156 69 CONECT 157 70 CONECT 158 70 CONECT 159 71 CONECT 160 71 CONECT 161 71 MASTER 0 0 0 0 0 0 0 0 161 0 328 0 END SMILES for NP0023516 (PGL K8)[H]O[C@]1([H])[C@]([H])(O[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(O[C@]2([H])[C@]([H])(O[H])[C@]([H])(O[C@]([H])(O[C@]3([H])[C@]([H])(O[H])[C@@]([H])(O[C@]([H])(OC4=C([H])C([H])=C(C([H])=C4[H])C([H])([H])[C@@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]3([H])OC([H])([H])[H])C([H])([H])[H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])O[C@]1([H])C([H])([H])[H] INCHI for NP0023516 (PGL K8)InChI=1S/C53H90O18/c1-14-19-30(5)49(58)67-37(22-18-17-21-29(4)39(16-3)60-10)28-38(68-50(59)31(6)20-15-2)27-35-23-25-36(26-24-35)69-52-47(62-12)44(41(55)33(8)65-52)71-53-48(63-13)45(42(56)34(9)66-53)70-51-46(61-11)43(57)40(54)32(7)64-51/h23-26,29-34,37-48,51-57H,14-22,27-28H2,1-13H3/t29-,30+,31+,32-,33+,34-,37-,38-,39+,40+,41-,42-,43+,44-,45-,46+,47+,48+,51-,52-,53-/m1/s1 3D Structure for NP0023516 (PGL K8) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C53H90O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1015.2850 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1014.61272 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,9R,10S)-1-(4-{[(2R,3S,4R,5R,6S)-4-{[(2R,3S,4R,5R,6R)-4-{[(2R,3S,4S,5R,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-{[(2S)-2-methylpentanoyl]oxy}dodecan-4-yl (2S)-2-methylpentanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,9R,10S)-1-(4-{[(2R,3S,4R,5R,6S)-4-{[(2R,3S,4R,5R,6R)-4-{[(2R,3S,4S,5R,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-{[(2S)-2-methylpentanoyl]oxy}dodecan-4-yl (2S)-2-methylpentanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCC(C)C(=O)OC(CCCCC(C)C(CC)OC)CC(CC1=CC=C(O[C@H]2OC(C)[C@@H](O)C(O[C@H]3OC(C)[C@@H](O)C(O[C@H]4OC(C)[C@H](O)C(O)C4OC)C3OC)C2OC)C=C1)OC(=O)C(C)CCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H90O18/c1-14-19-30(5)49(58)67-37(22-18-17-21-29(4)39(16-3)60-10)28-38(68-50(59)31(6)20-15-2)27-35-23-25-36(26-24-35)69-52-47(62-12)44(41(55)33(8)65-52)71-53-48(63-13)45(42(56)34(9)66-53)70-51-46(61-11)43(57)40(54)32(7)64-51/h23-26,29-34,37-48,51-57H,14-22,27-28H2,1-13H3/t29?,30?,31?,32?,33?,34?,37?,38?,39?,40-,41+,42+,43?,44?,45?,46?,47?,48?,51+,52+,53+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NHXHDQFTVZUNTA-IHDDPFCSSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligosaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic 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 | NPA001504 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445487 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583512 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
