Showing NP-Card for Actinotetraose hexatiglate (NP0001565)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-09-23 01:56:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-08-10 02:55:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0001565 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Actinotetraose hexatiglate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-bis({[(2E)-2-methylbut-2-enoyl]oxy})oxan-2-yl]oxy}-6-({[(2E)-2-methylbut-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-bis({[(2E)-2-methylbut-2-enoyl]oxy})oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-2-methylbut-2-enoate 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. Actinotetraose hexatiglate is found in Amycolatopsis. It was first documented in 1998 (PMID: 10048568). Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-bis({[(2E)-2-methylbut-2-enoyl]oxy})oxan-2-yl]oxy}-6-({[(2E)-2-methylbut-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-bis({[(2E)-2-methylbut-2-enoyl]oxy})oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-2-methylbut-2-enoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0001565 (Actinotetraose hexatiglate)
Mrv1652307012117043D
159162 0 0 0 0 999 V2000
-7.0553 -3.5287 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8436 -4.3537 -1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6740 -3.8914 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5676 -2.6201 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5024 -4.7162 -1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5521 -5.7795 -1.6329 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2700 -4.2866 -0.5494 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0786 -4.9930 -0.7655 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1408 -4.3458 -0.1279 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4323 -3.0947 -0.5673 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3138 -2.0788 -0.0569 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1930 -0.8601 -0.5276 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6595 -0.2122 -1.4313 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2918 0.8516 -0.8018 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8921 1.7731 -1.5867 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1118 1.1574 -2.2579 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6824 2.1775 -3.0443 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8008 2.0455 -3.8168 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3789 0.9282 -3.8410 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2798 3.1910 -4.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5036 3.0764 -5.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6710 4.3480 -4.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1288 5.5422 -5.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9650 2.3990 -2.5911 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2584 3.4484 -1.9660 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0580 1.4513 -3.2595 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3976 1.3338 -4.6449 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0735 0.0641 -2.6796 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4654 -0.0601 -2.3669 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1043 -0.9408 -3.2679 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5501 -1.9946 -2.5116 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5009 -2.7545 -3.1536 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7101 -4.1162 -2.5986 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5409 -4.8384 -2.7011 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7594 -1.9094 -3.1802 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9053 -2.6490 -3.4458 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9631 -2.6408 -2.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8449 -1.9393 -1.4920 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1988 -3.3794 -2.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2698 -3.3010 -1.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3467 -4.1196 -3.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5963 -4.9099 -4.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4488 -0.8684 -4.2724 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5236 0.0534 -4.3662 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3624 0.1842 -5.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1904 -0.5528 -6.4420 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4657 1.1574 -5.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6926 2.0488 -4.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2553 1.2582 -6.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3790 2.2029 -6.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2275 -0.1289 -3.8512 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7966 0.5987 -4.9724 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4156 -2.0430 1.4515 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3230 -0.9838 1.9807 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3888 0.0009 2.6090 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1059 1.1769 1.9936 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0943 2.3443 2.6614 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3144 2.9369 2.8134 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2594 4.1408 3.5169 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8240 2.4570 3.9446 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0017 3.2467 3.8062 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1859 4.4323 4.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2492 4.7761 5.2631 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3815 5.2469 4.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4863 4.8589 3.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4909 6.3632 5.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6878 7.2232 4.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1301 1.1370 4.6049 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2073 1.2181 5.9900 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4143 0.9343 6.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4198 0.6093 5.9722 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5260 1.0092 8.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 1.3794 8.9301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6541 0.7515 8.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7693 0.8287 10.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1241 0.1277 4.0904 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3119 -1.0187 4.8174 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0472 -3.2721 2.1504 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8893 -3.5256 3.2058 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1356 -4.5089 1.3596 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3051 -5.1930 1.8041 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9205 -4.0433 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8801 -2.5297 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1806 -3.4448 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9223 -5.2665 -1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5709 -1.7419 -0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6436 -2.6053 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4187 -2.5568 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2369 -6.0214 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8809 -5.1498 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0001 -4.9983 -0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3257 -2.1614 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5351 -0.8907 -1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2675 2.5882 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7991 0.3446 -2.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8066 0.7188 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1419 3.9582 -5.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0514 2.1781 -5.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2677 3.0455 -6.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7936 4.4568 -3.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2738 5.3437 -6.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1153 5.9253 -4.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4129 6.3869 -5.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6122 2.9033 -3.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7714 4.2849 -2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9511 1.9755 -3.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1522 2.1683 -5.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1302 -0.6914 -3.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3691 -1.2967 -4.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1629 -2.8607 -4.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4881 -4.6194 -3.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0343 -4.1214 -1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8484 -4.3393 -3.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7958 -1.3374 -2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2328 -3.0780 -2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3555 -4.2915 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0425 -2.5086 -1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5259 -4.1422 -4.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1062 -5.1961 -3.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3048 -5.8060 -4.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2783 -4.2869 -4.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3218 -1.4738 -5.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9134 2.8610 -4.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7094 2.5206 -4.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6427 1.5190 -3.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0393 0.5756 -7.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7306 2.1938 -7.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1366 3.2352 -6.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2508 1.9096 -6.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5571 0.6255 -3.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2996 1.4227 -5.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4852 -1.8767 1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4808 -0.2872 2.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5956 3.0928 1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7263 3.2177 1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0432 2.2203 3.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9937 4.2556 4.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1784 3.0059 4.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3730 3.7645 3.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4929 5.0522 3.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3251 5.4242 2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7019 6.6889 5.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4228 6.9901 5.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4359 8.2935 5.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2253 7.0845 4.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1305 0.8238 4.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6377 2.2037 9.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5101 1.7156 8.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0167 0.4970 9.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5012 0.4775 8.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3149 -0.0239 10.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3861 1.7844 10.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8711 0.8143 10.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9285 0.4437 4.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4921 -1.4817 5.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0393 -3.0481 2.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4460 -4.1269 3.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6841 -5.2177 1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9333 -5.1818 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
5 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 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
22 23 1 0 0 0 0
15 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
26 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
32 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
41 42 1 0 0 0 0
35 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 2 0 0 0 0
49 50 1 0 0 0 0
43 51 1 0 0 0 0
51 52 1 0 0 0 0
11 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
57 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 2 0 0 0 0
66 67 1 0 0 0 0
60 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 2 0 0 0 0
74 75 1 0 0 0 0
68 76 1 0 0 0 0
76 77 1 0 0 0 0
53 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
80 9 1 0 0 0 0
28 13 1 0 0 0 0
51 30 1 0 0 0 0
76 55 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
2 85 1 0 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
4 88 1 0 0 0 0
8 89 1 0 0 0 0
8 90 1 0 0 0 0
9 91 1 6 0 0 0
11 92 1 6 0 0 0
13 93 1 6 0 0 0
15 94 1 1 0 0 0
16 95 1 0 0 0 0
16 96 1 0 0 0 0
21 97 1 0 0 0 0
21 98 1 0 0 0 0
21 99 1 0 0 0 0
22100 1 0 0 0 0
23101 1 0 0 0 0
23102 1 0 0 0 0
23103 1 0 0 0 0
24104 1 6 0 0 0
25105 1 0 0 0 0
26106 1 6 0 0 0
27107 1 0 0 0 0
28108 1 6 0 0 0
30109 1 6 0 0 0
32110 1 6 0 0 0
33111 1 0 0 0 0
33112 1 0 0 0 0
34113 1 0 0 0 0
35114 1 1 0 0 0
40115 1 0 0 0 0
40116 1 0 0 0 0
40117 1 0 0 0 0
41118 1 0 0 0 0
42119 1 0 0 0 0
42120 1 0 0 0 0
42121 1 0 0 0 0
43122 1 6 0 0 0
48123 1 0 0 0 0
48124 1 0 0 0 0
48125 1 0 0 0 0
49126 1 0 0 0 0
50127 1 0 0 0 0
50128 1 0 0 0 0
50129 1 0 0 0 0
51130 1 1 0 0 0
52131 1 0 0 0 0
53132 1 6 0 0 0
55133 1 1 0 0 0
57134 1 6 0 0 0
58135 1 0 0 0 0
58136 1 0 0 0 0
59137 1 0 0 0 0
60138 1 1 0 0 0
65139 1 0 0 0 0
65140 1 0 0 0 0
65141 1 0 0 0 0
66142 1 0 0 0 0
67143 1 0 0 0 0
67144 1 0 0 0 0
67145 1 0 0 0 0
68146 1 6 0 0 0
73147 1 0 0 0 0
73148 1 0 0 0 0
73149 1 0 0 0 0
74150 1 0 0 0 0
75151 1 0 0 0 0
75152 1 0 0 0 0
75153 1 0 0 0 0
76154 1 6 0 0 0
77155 1 0 0 0 0
78156 1 1 0 0 0
79157 1 0 0 0 0
80158 1 6 0 0 0
81159 1 0 0 0 0
M END
3D MOL for NP0001565 (Actinotetraose hexatiglate)
RDKit 3D
159162 0 0 0 0 0 0 0 0999 V2000
-7.0553 -3.5287 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8436 -4.3537 -1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6740 -3.8914 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5676 -2.6201 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5024 -4.7162 -1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5521 -5.7795 -1.6329 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2700 -4.2866 -0.5494 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0786 -4.9930 -0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1408 -4.3458 -0.1279 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4323 -3.0947 -0.5673 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3138 -2.0788 -0.0569 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1930 -0.8601 -0.5276 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6595 -0.2122 -1.4313 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2918 0.8516 -0.8018 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8921 1.7731 -1.5867 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1118 1.1574 -2.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6824 2.1775 -3.0443 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8008 2.0455 -3.8168 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3789 0.9282 -3.8410 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2798 3.1910 -4.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5036 3.0764 -5.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6710 4.3480 -4.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1288 5.5422 -5.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9650 2.3990 -2.5911 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2584 3.4484 -1.9660 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0580 1.4513 -3.2595 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3976 1.3338 -4.6449 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0735 0.0641 -2.6796 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4654 -0.0601 -2.3669 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1043 -0.9408 -3.2679 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5501 -1.9946 -2.5116 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5009 -2.7545 -3.1536 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7101 -4.1162 -2.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.7594 -1.9094 -3.1802 C 0 0 1 0 0 0 0 0 0 0 0 0
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80158 1 6
81159 1 0
M END
3D SDF for NP0001565 (Actinotetraose hexatiglate)
Mrv1652307012117043D
159162 0 0 0 0 999 V2000
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7.6427 1.5190 -3.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0393 0.5756 -7.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7306 2.1938 -7.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1366 3.2352 -6.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2508 1.9096 -6.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5571 0.6255 -3.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2996 1.4227 -5.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5956 3.0928 1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7263 3.2177 1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0432 2.2203 3.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9937 4.2556 4.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1784 3.0059 4.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3730 3.7645 3.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4929 5.0522 3.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3251 5.4242 2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7019 6.6889 5.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4359 8.2935 5.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1305 0.8238 4.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6377 2.2037 9.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5101 1.7156 8.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0167 0.4970 9.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3149 -0.0239 10.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3861 1.7844 10.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8711 0.8143 10.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9285 0.4437 4.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4921 -1.4817 5.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0393 -3.0481 2.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4460 -4.1269 3.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6841 -5.2177 1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9333 -5.1818 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
5 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 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
22 23 1 0 0 0 0
15 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
26 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
32 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
41 42 1 0 0 0 0
35 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 2 0 0 0 0
49 50 1 0 0 0 0
43 51 1 0 0 0 0
51 52 1 0 0 0 0
11 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
57 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 2 0 0 0 0
66 67 1 0 0 0 0
60 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 2 0 0 0 0
74 75 1 0 0 0 0
68 76 1 0 0 0 0
76 77 1 0 0 0 0
53 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
80 9 1 0 0 0 0
28 13 1 0 0 0 0
51 30 1 0 0 0 0
76 55 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
2 85 1 0 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
4 88 1 0 0 0 0
8 89 1 0 0 0 0
8 90 1 0 0 0 0
9 91 1 6 0 0 0
11 92 1 6 0 0 0
13 93 1 6 0 0 0
15 94 1 1 0 0 0
16 95 1 0 0 0 0
16 96 1 0 0 0 0
21 97 1 0 0 0 0
21 98 1 0 0 0 0
21 99 1 0 0 0 0
22100 1 0 0 0 0
23101 1 0 0 0 0
23102 1 0 0 0 0
23103 1 0 0 0 0
24104 1 6 0 0 0
25105 1 0 0 0 0
26106 1 6 0 0 0
27107 1 0 0 0 0
28108 1 6 0 0 0
30109 1 6 0 0 0
32110 1 6 0 0 0
33111 1 0 0 0 0
33112 1 0 0 0 0
34113 1 0 0 0 0
35114 1 1 0 0 0
40115 1 0 0 0 0
40116 1 0 0 0 0
40117 1 0 0 0 0
41118 1 0 0 0 0
42119 1 0 0 0 0
42120 1 0 0 0 0
42121 1 0 0 0 0
43122 1 6 0 0 0
48123 1 0 0 0 0
48124 1 0 0 0 0
48125 1 0 0 0 0
49126 1 0 0 0 0
50127 1 0 0 0 0
50128 1 0 0 0 0
50129 1 0 0 0 0
51130 1 1 0 0 0
52131 1 0 0 0 0
53132 1 6 0 0 0
55133 1 1 0 0 0
57134 1 6 0 0 0
58135 1 0 0 0 0
58136 1 0 0 0 0
59137 1 0 0 0 0
60138 1 1 0 0 0
65139 1 0 0 0 0
65140 1 0 0 0 0
65141 1 0 0 0 0
66142 1 0 0 0 0
67143 1 0 0 0 0
67144 1 0 0 0 0
67145 1 0 0 0 0
68146 1 6 0 0 0
73147 1 0 0 0 0
73148 1 0 0 0 0
73149 1 0 0 0 0
74150 1 0 0 0 0
75151 1 0 0 0 0
75152 1 0 0 0 0
75153 1 0 0 0 0
76154 1 6 0 0 0
77155 1 0 0 0 0
78156 1 1 0 0 0
79157 1 0 0 0 0
80158 1 6 0 0 0
81159 1 0 0 0 0
M END
> <DATABASE_ID>
NP0001565
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[C@@]3([H])O[C@]([H])(C([H])([H])OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@@]3([H])O[H])O[C@]([H])(C([H])([H])OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]1([H])OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H78O27/c1-13-23(7)45(63)69-21-31-33(57)35(59)43(79-51-37(61)41(77-49(67)27(11)17-5)39(29(19-55)71-51)75-47(65)25(9)15-3)53(73-31)81-54-44(36(60)34(58)32(74-54)22-70-46(64)24(8)14-2)80-52-38(62)42(78-50(68)28(12)18-6)40(30(20-56)72-52)76-48(66)26(10)16-4/h13-18,29-44,51-62H,19-22H2,1-12H3/b23-13+,24-14+,25-15+,26-16+,27-17+,28-18+/t29-,30-,31-,32-,33-,34-,35+,36+,37-,38-,39-,40-,41-,42-,43-,44-,51+,52+,53-,54-/m1/s1
> <INCHI_KEY>
BHAUYHDLIURVPC-ZNKXWPPQSA-N
> <FORMULA>
C54H78O27
> <MOLECULAR_WEIGHT>
1159.191
> <EXACT_MASS>
1158.473047252
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
159
> <JCHEM_AVERAGE_POLARIZABILITY>
119.41525587575514
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-bis({[(2E)-2-methylbut-2-enoyl]oxy})oxan-2-yl]oxy}-6-({[(2E)-2-methylbut-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-bis({[(2E)-2-methylbut-2-enoyl]oxy})oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-2-methylbut-2-enoate
> <ALOGPS_LOGP>
2.60
> <JCHEM_LOGP>
5.032577253
> <ALOGPS_LOGS>
-3.63
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.328305109064406
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.88119085547238
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981827384308394
> <JCHEM_POLAR_SURFACE_AREA>
384.25
> <JCHEM_REFRACTIVITY>
276.14210000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.72e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-bis({[(2E)-2-methylbut-2-enoyl]oxy})oxan-2-yl]oxy}-6-({[(2E)-2-methylbut-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-bis({[(2E)-2-methylbut-2-enoyl]oxy})oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-2-methylbut-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0001565 (Actinotetraose hexatiglate)
RDKit 3D
159162 0 0 0 0 0 0 0 0999 V2000
-7.0553 -3.5287 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8436 -4.3537 -1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5676 -2.6201 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5024 -4.7162 -1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5521 -5.7795 -1.6329 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.1408 -4.3458 -0.1279 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4323 -3.0947 -0.5673 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3138 -2.0788 -0.0569 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1930 -0.8601 -0.5276 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6595 -0.2122 -1.4313 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2918 0.8516 -0.8018 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8921 1.7731 -1.5867 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1118 1.1574 -2.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6824 2.1775 -3.0443 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3789 0.9282 -3.8410 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1288 5.5422 -5.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0580 1.4513 -3.2595 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.0735 0.0641 -2.6796 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4654 -0.0601 -2.3669 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1043 -0.9408 -3.2679 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5501 -1.9946 -2.5116 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5009 -2.7545 -3.1536 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7101 -4.1162 -2.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5409 -4.8384 -2.7011 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7594 -1.9094 -3.1802 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9053 -2.6490 -3.4458 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9631 -2.6408 -2.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8449 -1.9393 -1.4920 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1988 -3.3794 -2.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2698 -3.3010 -1.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3467 -4.1196 -3.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5963 -4.9099 -4.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4488 -0.8684 -4.2724 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5236 0.0534 -4.3662 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3624 0.1842 -5.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1904 -0.5528 -6.4420 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4657 1.1574 -5.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6926 2.0488 -4.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2553 1.2582 -6.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3790 2.2029 -6.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2275 -0.1289 -3.8512 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7966 0.5987 -4.9724 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4156 -2.0430 1.4515 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3230 -0.9838 1.9807 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3888 0.0009 2.6090 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1059 1.1769 1.9936 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0943 2.3443 2.6614 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3144 2.9369 2.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2594 4.1408 3.5169 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8240 2.4570 3.9446 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0017 3.2467 3.8062 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1859 4.4323 4.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2492 4.7761 5.2631 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3815 5.2469 4.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4863 4.8589 3.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4909 6.3632 5.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6878 7.2232 4.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1301 1.1370 4.6049 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2073 1.2181 5.9900 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4143 0.9343 6.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4198 0.6093 5.9722 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5260 1.0092 8.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 1.3794 8.9301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6541 0.7515 8.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7693 0.8287 10.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1241 0.1277 4.0904 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3119 -1.0187 4.8174 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0472 -3.2721 2.1504 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8893 -3.5256 3.2058 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1356 -4.5089 1.3596 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3051 -5.1930 1.8041 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9205 -4.0433 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8801 -2.5297 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2369 -6.0214 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0001 -4.9983 -0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3257 -2.1614 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5351 -0.8907 -1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7991 0.3446 -2.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1419 3.9582 -5.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2677 3.0455 -6.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4129 6.3869 -5.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6122 2.9033 -3.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7714 4.2849 -2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9511 1.9755 -3.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1522 2.1683 -5.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1302 -0.6914 -3.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3691 -1.2967 -4.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1629 -2.8607 -4.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4881 -4.6194 -3.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0343 -4.1214 -1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8484 -4.3393 -3.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7958 -1.3374 -2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2328 -3.0780 -2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3555 -4.2915 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0425 -2.5086 -1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5259 -4.1422 -4.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1062 -5.1961 -3.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.2783 -4.2869 -4.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3218 -1.4738 -5.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9134 2.8610 -4.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7094 2.5206 -4.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6427 1.5190 -3.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0393 0.5756 -7.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7306 2.1938 -7.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1366 3.2352 -6.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2508 1.9096 -6.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5571 0.6255 -3.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2996 1.4227 -5.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4852 -1.8767 1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4808 -0.2872 2.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5956 3.0928 1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7263 3.2177 1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0432 2.2203 3.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9937 4.2556 4.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1784 3.0059 4.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3730 3.7645 3.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4929 5.0522 3.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3251 5.4242 2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7019 6.6889 5.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4228 6.9901 5.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4359 8.2935 5.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2253 7.0845 4.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1305 0.8238 4.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6377 2.2037 9.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5101 1.7156 8.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0167 0.4970 9.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5012 0.4775 8.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3149 -0.0239 10.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3861 1.7844 10.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8711 0.8143 10.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9285 0.4437 4.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4921 -1.4817 5.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0393 -3.0481 2.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4460 -4.1269 3.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6841 -5.2177 1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9333 -5.1818 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 2 0
5 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 2 0
18 20 1 0
20 21 1 0
20 22 2 0
22 23 1 0
15 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
26 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
32 35 1 0
35 36 1 0
36 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
39 41 2 0
41 42 1 0
35 43 1 0
43 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
47 49 2 0
49 50 1 0
43 51 1 0
51 52 1 0
11 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
57 60 1 0
60 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
64 66 2 0
66 67 1 0
60 68 1 0
68 69 1 0
69 70 1 0
70 71 2 0
70 72 1 0
72 73 1 0
72 74 2 0
74 75 1 0
68 76 1 0
76 77 1 0
53 78 1 0
78 79 1 0
78 80 1 0
80 81 1 0
80 9 1 0
28 13 1 0
51 30 1 0
76 55 1 0
1 82 1 0
1 83 1 0
1 84 1 0
2 85 1 0
4 86 1 0
4 87 1 0
4 88 1 0
8 89 1 0
8 90 1 0
9 91 1 6
11 92 1 6
13 93 1 6
15 94 1 1
16 95 1 0
16 96 1 0
21 97 1 0
21 98 1 0
21 99 1 0
22100 1 0
23101 1 0
23102 1 0
23103 1 0
24104 1 6
25105 1 0
26106 1 6
27107 1 0
28108 1 6
30109 1 6
32110 1 6
33111 1 0
33112 1 0
34113 1 0
35114 1 1
40115 1 0
40116 1 0
40117 1 0
41118 1 0
42119 1 0
42120 1 0
42121 1 0
43122 1 6
48123 1 0
48124 1 0
48125 1 0
49126 1 0
50127 1 0
50128 1 0
50129 1 0
51130 1 1
52131 1 0
53132 1 6
55133 1 1
57134 1 6
58135 1 0
58136 1 0
59137 1 0
60138 1 1
65139 1 0
65140 1 0
65141 1 0
66142 1 0
67143 1 0
67144 1 0
67145 1 0
68146 1 6
73147 1 0
73148 1 0
73149 1 0
74150 1 0
75151 1 0
75152 1 0
75153 1 0
76154 1 6
77155 1 0
78156 1 1
79157 1 0
80158 1 6
81159 1 0
M END
PDB for NP0001565 (Actinotetraose hexatiglate)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 -7.055 -3.529 -0.872 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.844 -4.354 -1.158 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.674 -3.891 -0.710 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.568 -2.620 0.035 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.502 -4.716 -1.003 0.00 0.00 C+0 HETATM 6 O UNK 0 -3.552 -5.779 -1.633 0.00 0.00 O+0 HETATM 7 O UNK 0 -2.270 -4.287 -0.549 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.079 -4.993 -0.766 0.00 0.00 C+0 HETATM 9 C UNK 0 0.141 -4.346 -0.128 0.00 0.00 C+0 HETATM 10 O UNK 0 0.432 -3.095 -0.567 0.00 0.00 O+0 HETATM 11 C UNK 0 -0.314 -2.079 -0.057 0.00 0.00 C+0 HETATM 12 O UNK 0 0.193 -0.860 -0.528 0.00 0.00 O+0 HETATM 13 C UNK 0 -0.660 -0.212 -1.431 0.00 0.00 C+0 HETATM 14 O UNK 0 -1.292 0.852 -0.802 0.00 0.00 O+0 HETATM 15 C UNK 0 -1.892 1.773 -1.587 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.112 1.157 -2.258 0.00 0.00 C+0 HETATM 17 O UNK 0 -3.682 2.178 -3.044 0.00 0.00 O+0 HETATM 18 C UNK 0 -4.801 2.046 -3.817 0.00 0.00 C+0 HETATM 19 O UNK 0 -5.379 0.928 -3.841 0.00 0.00 O+0 HETATM 20 C UNK 0 -5.280 3.191 -4.577 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.504 3.076 -5.436 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.671 4.348 -4.539 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.129 5.542 -5.300 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.965 2.399 -2.591 0.00 0.00 C+0 HETATM 25 O UNK 0 -0.258 3.448 -1.966 0.00 0.00 O+0 HETATM 26 C UNK 0 -0.058 1.451 -3.260 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.398 1.334 -4.645 0.00 0.00 O+0 HETATM 28 C UNK 0 0.074 0.064 -2.680 0.00 0.00 C+0 HETATM 29 O UNK 0 1.465 -0.060 -2.367 0.00 0.00 O+0 HETATM 30 C UNK 0 2.104 -0.941 -3.268 0.00 0.00 C+0 HETATM 31 O UNK 0 2.550 -1.995 -2.512 0.00 0.00 O+0 HETATM 32 C UNK 0 3.501 -2.755 -3.154 0.00 0.00 C+0 HETATM 33 C UNK 0 3.710 -4.116 -2.599 0.00 0.00 C+0 HETATM 34 O UNK 0 2.541 -4.838 -2.701 0.00 0.00 O+0 HETATM 35 C UNK 0 4.759 -1.909 -3.180 0.00 0.00 C+0 HETATM 36 O UNK 0 5.905 -2.649 -3.446 0.00 0.00 O+0 HETATM 37 C UNK 0 6.963 -2.641 -2.552 0.00 0.00 C+0 HETATM 38 O UNK 0 6.845 -1.939 -1.492 0.00 0.00 O+0 HETATM 39 C UNK 0 8.199 -3.379 -2.747 0.00 0.00 C+0 HETATM 40 C UNK 0 9.270 -3.301 -1.743 0.00 0.00 C+0 HETATM 41 C UNK 0 8.347 -4.120 -3.836 0.00 0.00 C+0 HETATM 42 C UNK 0 9.596 -4.910 -4.102 0.00 0.00 C+0 HETATM 43 C UNK 0 4.449 -0.868 -4.272 0.00 0.00 C+0 HETATM 44 O UNK 0 5.524 0.053 -4.366 0.00 0.00 O+0 HETATM 45 C UNK 0 6.362 0.184 -5.446 0.00 0.00 C+0 HETATM 46 O UNK 0 6.190 -0.553 -6.442 0.00 0.00 O+0 HETATM 47 C UNK 0 7.466 1.157 -5.485 0.00 0.00 C+0 HETATM 48 C UNK 0 7.693 2.049 -4.322 0.00 0.00 C+0 HETATM 49 C UNK 0 8.255 1.258 -6.522 0.00 0.00 C+0 HETATM 50 C UNK 0 9.379 2.203 -6.638 0.00 0.00 C+0 HETATM 51 C UNK 0 3.228 -0.129 -3.851 0.00 0.00 C+0 HETATM 52 O UNK 0 2.797 0.599 -4.972 0.00 0.00 O+0 HETATM 53 C UNK 0 -0.416 -2.043 1.452 0.00 0.00 C+0 HETATM 54 O UNK 0 0.323 -0.984 1.981 0.00 0.00 O+0 HETATM 55 C UNK 0 -0.389 0.001 2.609 0.00 0.00 C+0 HETATM 56 O UNK 0 -0.106 1.177 1.994 0.00 0.00 O+0 HETATM 57 C UNK 0 -0.094 2.344 2.661 0.00 0.00 C+0 HETATM 58 C UNK 0 1.314 2.937 2.813 0.00 0.00 C+0 HETATM 59 O UNK 0 1.259 4.141 3.517 0.00 0.00 O+0 HETATM 60 C UNK 0 -0.824 2.457 3.945 0.00 0.00 C+0 HETATM 61 O UNK 0 -2.002 3.247 3.806 0.00 0.00 O+0 HETATM 62 C UNK 0 -2.186 4.432 4.500 0.00 0.00 C+0 HETATM 63 O UNK 0 -1.249 4.776 5.263 0.00 0.00 O+0 HETATM 64 C UNK 0 -3.381 5.247 4.369 0.00 0.00 C+0 HETATM 65 C UNK 0 -4.486 4.859 3.472 0.00 0.00 C+0 HETATM 66 C UNK 0 -3.491 6.363 5.060 0.00 0.00 C+0 HETATM 67 C UNK 0 -4.688 7.223 4.958 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.130 1.137 4.605 0.00 0.00 C+0 HETATM 69 O UNK 0 -1.207 1.218 5.990 0.00 0.00 O+0 HETATM 70 C UNK 0 -2.414 0.934 6.643 0.00 0.00 C+0 HETATM 71 O UNK 0 -3.420 0.609 5.972 0.00 0.00 O+0 HETATM 72 C UNK 0 -2.526 1.009 8.093 0.00 0.00 C+0 HETATM 73 C UNK 0 -1.348 1.379 8.930 0.00 0.00 C+0 HETATM 74 C UNK 0 -3.654 0.752 8.719 0.00 0.00 C+0 HETATM 75 C UNK 0 -3.769 0.829 10.208 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.124 0.128 4.090 0.00 0.00 C+0 HETATM 77 O UNK 0 -0.312 -1.019 4.817 0.00 0.00 O+0 HETATM 78 C UNK 0 0.047 -3.272 2.150 0.00 0.00 C+0 HETATM 79 O UNK 0 -0.889 -3.526 3.206 0.00 0.00 O+0 HETATM 80 C UNK 0 0.136 -4.509 1.360 0.00 0.00 C+0 HETATM 81 O UNK 0 1.305 -5.193 1.804 0.00 0.00 O+0 HETATM 82 H UNK 0 -7.920 -4.043 -1.312 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.880 -2.530 -1.319 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.181 -3.445 0.235 0.00 0.00 H+0 HETATM 85 H UNK 0 -5.922 -5.266 -1.694 0.00 0.00 H+0 HETATM 86 H UNK 0 -4.571 -1.742 -0.657 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.644 -2.605 0.638 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.419 -2.557 0.757 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.237 -6.021 -0.373 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.881 -5.150 -1.861 0.00 0.00 H+0 HETATM 91 H UNK 0 1.000 -4.998 -0.492 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.326 -2.161 -0.536 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.535 -0.891 -1.683 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.268 2.588 -0.931 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.799 0.345 -2.943 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.807 0.719 -1.545 0.00 0.00 H+0 HETATM 97 H UNK 0 -7.142 3.958 -5.173 0.00 0.00 H+0 HETATM 98 H UNK 0 -7.051 2.178 -5.084 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.268 3.046 -6.502 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.794 4.457 -3.929 0.00 0.00 H+0 HETATM 101 H UNK 0 -5.274 5.344 -6.360 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.115 5.925 -4.914 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.413 6.387 -5.199 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.612 2.903 -3.362 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.771 4.285 -2.013 0.00 0.00 H+0 HETATM 106 H UNK 0 0.951 1.976 -3.326 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.152 2.168 -5.133 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.130 -0.691 -3.519 0.00 0.00 H+0 HETATM 109 H UNK 0 1.369 -1.297 -4.033 0.00 0.00 H+0 HETATM 110 H UNK 0 3.163 -2.861 -4.215 0.00 0.00 H+0 HETATM 111 H UNK 0 4.488 -4.619 -3.206 0.00 0.00 H+0 HETATM 112 H UNK 0 4.034 -4.121 -1.537 0.00 0.00 H+0 HETATM 113 H UNK 0 1.848 -4.339 -3.196 0.00 0.00 H+0 HETATM 114 H UNK 0 4.796 -1.337 -2.226 0.00 0.00 H+0 HETATM 115 H UNK 0 10.233 -3.078 -2.258 0.00 0.00 H+0 HETATM 116 H UNK 0 9.355 -4.292 -1.248 0.00 0.00 H+0 HETATM 117 H UNK 0 9.043 -2.509 -1.025 0.00 0.00 H+0 HETATM 118 H UNK 0 7.526 -4.142 -4.547 0.00 0.00 H+0 HETATM 119 H UNK 0 10.106 -5.196 -3.159 0.00 0.00 H+0 HETATM 120 H UNK 0 9.305 -5.806 -4.681 0.00 0.00 H+0 HETATM 121 H UNK 0 10.278 -4.287 -4.694 0.00 0.00 H+0 HETATM 122 H UNK 0 4.322 -1.474 -5.188 0.00 0.00 H+0 HETATM 123 H UNK 0 6.913 2.861 -4.326 0.00 0.00 H+0 HETATM 124 H UNK 0 8.709 2.521 -4.369 0.00 0.00 H+0 HETATM 125 H UNK 0 7.643 1.519 -3.371 0.00 0.00 H+0 HETATM 126 H UNK 0 8.039 0.576 -7.351 0.00 0.00 H+0 HETATM 127 H UNK 0 9.731 2.194 -7.692 0.00 0.00 H+0 HETATM 128 H UNK 0 9.137 3.235 -6.374 0.00 0.00 H+0 HETATM 129 H UNK 0 10.251 1.910 -6.013 0.00 0.00 H+0 HETATM 130 H UNK 0 3.557 0.626 -3.089 0.00 0.00 H+0 HETATM 131 H UNK 0 3.300 1.423 -5.098 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.485 -1.877 1.675 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.481 -0.287 2.537 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.596 3.093 1.952 0.00 0.00 H+0 HETATM 135 H UNK 0 1.726 3.218 1.798 0.00 0.00 H+0 HETATM 136 H UNK 0 2.043 2.220 3.208 0.00 0.00 H+0 HETATM 137 H UNK 0 1.994 4.256 4.153 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.178 3.006 4.677 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.373 3.765 3.285 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.493 5.052 3.888 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.325 5.424 2.521 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.702 6.689 5.731 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.423 6.990 5.772 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.436 8.293 5.061 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.225 7.085 4.005 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.131 0.824 4.182 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.638 2.204 9.618 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.510 1.716 8.313 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.017 0.497 9.533 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.501 0.478 8.101 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.315 -0.024 10.723 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.386 1.784 10.583 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.871 0.814 10.442 0.00 0.00 H+0 HETATM 154 H UNK 0 0.929 0.444 4.293 0.00 0.00 H+0 HETATM 155 H UNK 0 0.492 -1.482 5.103 0.00 0.00 H+0 HETATM 156 H UNK 0 1.039 -3.048 2.656 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.446 -4.127 3.873 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.684 -5.218 1.639 0.00 0.00 H+0 HETATM 159 H UNK 0 1.933 -5.182 1.015 0.00 0.00 H+0 CONECT 1 2 82 83 84 CONECT 2 1 3 85 CONECT 3 2 4 5 CONECT 4 3 86 87 88 CONECT 5 3 6 7 CONECT 6 5 CONECT 7 5 8 CONECT 8 7 9 89 90 CONECT 9 8 10 80 91 CONECT 10 9 11 CONECT 11 10 12 53 92 CONECT 12 11 13 CONECT 13 12 14 28 93 CONECT 14 13 15 CONECT 15 14 16 24 94 CONECT 16 15 17 95 96 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 CONECT 21 20 97 98 99 CONECT 22 20 23 100 CONECT 23 22 101 102 103 CONECT 24 15 25 26 104 CONECT 25 24 105 CONECT 26 24 27 28 106 CONECT 27 26 107 CONECT 28 26 29 13 108 CONECT 29 28 30 CONECT 30 29 31 51 109 CONECT 31 30 32 CONECT 32 31 33 35 110 CONECT 33 32 34 111 112 CONECT 34 33 113 CONECT 35 32 36 43 114 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 41 CONECT 40 39 115 116 117 CONECT 41 39 42 118 CONECT 42 41 119 120 121 CONECT 43 35 44 51 122 CONECT 44 43 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 49 CONECT 48 47 123 124 125 CONECT 49 47 50 126 CONECT 50 49 127 128 129 CONECT 51 43 52 30 130 CONECT 52 51 131 CONECT 53 11 54 78 132 CONECT 54 53 55 CONECT 55 54 56 76 133 CONECT 56 55 57 CONECT 57 56 58 60 134 CONECT 58 57 59 135 136 CONECT 59 58 137 CONECT 60 57 61 68 138 CONECT 61 60 62 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 66 CONECT 65 64 139 140 141 CONECT 66 64 67 142 CONECT 67 66 143 144 145 CONECT 68 60 69 76 146 CONECT 69 68 70 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 74 CONECT 73 72 147 148 149 CONECT 74 72 75 150 CONECT 75 74 151 152 153 CONECT 76 68 77 55 154 CONECT 77 76 155 CONECT 78 53 79 80 156 CONECT 79 78 157 CONECT 80 78 81 9 158 CONECT 81 80 159 CONECT 82 1 CONECT 83 1 CONECT 84 1 CONECT 85 2 CONECT 86 4 CONECT 87 4 CONECT 88 4 CONECT 89 8 CONECT 90 8 CONECT 91 9 CONECT 92 11 CONECT 93 13 CONECT 94 15 CONECT 95 16 CONECT 96 16 CONECT 97 21 CONECT 98 21 CONECT 99 21 CONECT 100 22 CONECT 101 23 CONECT 102 23 CONECT 103 23 CONECT 104 24 CONECT 105 25 CONECT 106 26 CONECT 107 27 CONECT 108 28 CONECT 109 30 CONECT 110 32 CONECT 111 33 CONECT 112 33 CONECT 113 34 CONECT 114 35 CONECT 115 40 CONECT 116 40 CONECT 117 40 CONECT 118 41 CONECT 119 42 CONECT 120 42 CONECT 121 42 CONECT 122 43 CONECT 123 48 CONECT 124 48 CONECT 125 48 CONECT 126 49 CONECT 127 50 CONECT 128 50 CONECT 129 50 CONECT 130 51 CONECT 131 52 CONECT 132 53 CONECT 133 55 CONECT 134 57 CONECT 135 58 CONECT 136 58 CONECT 137 59 CONECT 138 60 CONECT 139 65 CONECT 140 65 CONECT 141 65 CONECT 142 66 CONECT 143 67 CONECT 144 67 CONECT 145 67 CONECT 146 68 CONECT 147 73 CONECT 148 73 CONECT 149 73 CONECT 150 74 CONECT 151 75 CONECT 152 75 CONECT 153 75 CONECT 154 76 CONECT 155 77 CONECT 156 78 CONECT 157 79 CONECT 158 80 CONECT 159 81 MASTER 0 0 0 0 0 0 0 0 159 0 324 0 END SMILES for NP0001565 (Actinotetraose hexatiglate)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[C@@]3([H])O[C@]([H])(C([H])([H])OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@@]3([H])O[H])O[C@]([H])(C([H])([H])OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]1([H])OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H] INCHI for NP0001565 (Actinotetraose hexatiglate)InChI=1S/C54H78O27/c1-13-23(7)45(63)69-21-31-33(57)35(59)43(79-51-37(61)41(77-49(67)27(11)17-5)39(29(19-55)71-51)75-47(65)25(9)15-3)53(73-31)81-54-44(36(60)34(58)32(74-54)22-70-46(64)24(8)14-2)80-52-38(62)42(78-50(68)28(12)18-6)40(30(20-56)72-52)76-48(66)26(10)16-4/h13-18,29-44,51-62H,19-22H2,1-12H3/b23-13+,24-14+,25-15+,26-16+,27-17+,28-18+/t29-,30-,31-,32-,33-,34-,35+,36+,37-,38-,39-,40-,41-,42-,43-,44-,51+,52+,53-,54-/m1/s1 3D Structure for NP0001565 (Actinotetraose hexatiglate) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H78O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1159.1910 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1158.47305 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-bis({[(2E)-2-methylbut-2-enoyl]oxy})oxan-2-yl]oxy}-6-({[(2E)-2-methylbut-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-bis({[(2E)-2-methylbut-2-enoyl]oxy})oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-2-methylbut-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-bis({[(2E)-2-methylbut-2-enoyl]oxy})oxan-2-yl]oxy}-6-({[(2E)-2-methylbut-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-bis({[(2E)-2-methylbut-2-enoyl]oxy})oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-2-methylbut-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[C@@]3([H])O[C@]([H])(C([H])([H])OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@@]3([H])O[H])O[C@]([H])(C([H])([H])OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]1([H])OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H78O27/c1-13-23(7)45(63)69-21-31-33(57)35(59)43(79-51-37(61)41(77-49(67)27(11)17-5)39(29(19-55)71-51)75-47(65)25(9)15-3)53(73-31)81-54-44(36(60)34(58)32(74-54)22-70-46(64)24(8)14-2)80-52-38(62)42(78-50(68)28(12)18-6)40(30(20-56)72-52)76-48(66)26(10)16-4/h13-18,29-44,51-62H,19-22H2,1-12H3/b23-13+,24-14+,25-15+,26-16+,27-17+,28-18+/t29-,30-,31-,32-,33-,34-,35+,36+,37-,38-,39-,40-,41-,42-,43-,44-,51+,52+,53-,54-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BHAUYHDLIURVPC-ZNKXWPPQSA-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 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 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 | NPA018382 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 9019190 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10843896 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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