Showing NP-Card for Actinotetraose J (NP0011507)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:10:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:09:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011507 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Actinotetraose J | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Actinotetraose J is found in Amycolatopsis. Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R,6R)-4-{[(2E)-2-ethylbut-2-enoyl]oxy}-3-hydroxy-6-(hydroxymethyl)-5-{[(2E)-2-methylbut-2-enoyl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-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 NP0011507 (Actinotetraose J)
Mrv1652307012121543D
162165 0 0 0 0 999 V2000
-3.0058 5.2444 -6.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8446 5.2023 -5.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4887 6.0130 -4.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4175 7.0097 -5.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3496 5.9943 -2.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9677 6.7769 -2.1992 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5003 5.0825 -2.3671 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3462 5.0456 -0.9542 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3502 3.9329 -0.6140 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1790 3.8676 0.7255 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0487 2.6620 1.3424 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1787 2.0626 1.0359 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9846 1.9017 2.1599 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0775 0.5219 2.4602 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8827 0.2726 3.5499 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3245 -0.6468 4.5768 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1424 -1.9822 4.1585 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2213 -2.7702 3.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3786 -2.2472 3.9228 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1869 -4.1486 3.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4544 -4.8980 3.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0501 -4.8019 3.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1131 -6.2247 2.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3286 1.5504 4.2230 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2298 1.2334 5.2607 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0891 2.4268 3.2577 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0887 3.7087 3.8019 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3480 2.4847 1.9334 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9419 1.7008 0.9487 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4944 2.3533 -0.1048 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7465 2.2567 -1.3104 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5803 2.6542 -2.3708 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7506 3.0469 -3.5732 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9607 2.0003 -4.0334 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4292 1.4855 -2.7250 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4507 1.7572 -3.6705 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4507 1.1121 -4.8966 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5009 0.2955 -5.1130 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4632 1.3164 -5.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6036 2.2428 -5.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3672 0.6559 -7.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3340 0.7869 -8.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9875 0.8850 -1.4594 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3192 -0.3361 -1.2641 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9106 -1.5577 -1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1179 -1.6097 -1.6468 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0683 -2.7709 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8065 -2.6516 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8233 -3.7212 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7810 -4.0269 -1.3199 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1171 -5.3287 -1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8808 1.8597 -0.3247 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7479 2.9156 -0.5463 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1332 1.7307 0.8064 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3774 0.6386 1.5816 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6820 0.6000 2.0558 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7890 0.7084 3.4315 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4935 -0.3289 4.0088 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5588 -0.1995 5.5227 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2975 -1.3108 5.9699 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0570 -1.6822 3.5554 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7631 -2.6558 4.3084 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1848 -3.6899 5.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9354 -3.8004 4.9819 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9674 -4.6647 5.7646 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4573 -4.5416 5.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4135 -5.6631 6.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2357 -6.6549 7.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4462 -1.8224 2.0912 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5699 -2.7240 1.4318 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1035 -3.9110 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3458 -4.1823 1.0953 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2944 -4.9068 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8524 -4.6309 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1540 2.8392 2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4637 2.3403 3.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7977 -0.2403 3.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9767 -0.6915 5.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3369 -0.3078 4.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5166 -5.0318 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3242 -4.2696 3.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5055 -5.8708 3.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1139 -4.3019 3.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0471 -6.4169 2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0698 -6.9264 3.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2292 -6.4292 2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4806 2.0312 4.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8510 1.3585 6.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1144 2.0213 3.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2388 3.6756 4.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2902 3.5405 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4941 3.4397 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1461 3.5358 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1818 3.9885 -3.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4732 3.2770 -4.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7375 0.7059 -3.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8494 2.6739 -6.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4610 1.5960 -5.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3596 3.0419 -5.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5191 -0.0263 -7.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1289 0.0149 -8.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3813 0.5649 -7.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3053 1.7604 -8.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0520 0.6445 -1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4669 -1.5847 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7560 -4.4928 -1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8098 -3.1856 -0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8471 -4.1442 0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3491 -3.9337 -2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6609 -4.0432 -0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5762 -5.6936 -2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9338 -6.1596 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5304 -5.5140 -0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2307 1.3958 0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0763 3.2926 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0857 2.3279 0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1721 1.5483 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5636 -0.2138 3.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5874 -0.1016 6.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1769 0.6956 5.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1795 -1.2298 5.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9664 -1.8884 3.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9713 -5.5063 5.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7393 -4.1768 6.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8089 -3.7508 5.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3386 -5.7768 6.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1473 -6.1932 7.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5547 -7.4992 6.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6496 -7.1274 8.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4952 -2.2465 2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4342 -5.1012 -0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3394 -5.0087 1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7141 -3.5241 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9881 -7.2510 -0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4938 -6.6146 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4349 -7.9691 -1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2620 -0.6116 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4062 -0.8115 1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3975 0.4944 -2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
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7 8 1 0 0 0 0
8 9 1 0 0 0 0
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35 43 1 0 0 0 0
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45 46 2 0 0 0 0
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47 50 1 0 0 0 0
50 51 1 0 0 0 0
43 52 1 0 0 0 0
52 53 1 0 0 0 0
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55 56 1 0 0 0 0
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57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
58 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 2 0 0 0 0
67 68 1 0 0 0 0
61 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 2 0 0 0 0
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69 77 1 0 0 0 0
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81 9 1 0 0 0 0
28 13 1 0 0 0 0
52 30 1 0 0 0 0
77 56 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
2 86 1 0 0 0 0
4 87 1 0 0 0 0
4 88 1 0 0 0 0
4 89 1 0 0 0 0
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11 93 1 1 0 0 0
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15 95 1 6 0 0 0
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30110 1 1 0 0 0
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33113 1 0 0 0 0
34114 1 0 0 0 0
35115 1 6 0 0 0
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79159 1 1 0 0 0
80160 1 0 0 0 0
81161 1 6 0 0 0
82162 1 0 0 0 0
M END
3D MOL for NP0011507 (Actinotetraose J)
RDKit 3D
162165 0 0 0 0 0 0 0 0999 V2000
-3.0058 5.2444 -6.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8446 5.2023 -5.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4887 6.0130 -4.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4175 7.0097 -5.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3496 5.9943 -2.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9677 6.7769 -2.1992 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5003 5.0825 -2.3671 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3462 5.0456 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3502 3.9329 -0.6140 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1790 3.8676 0.7255 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0487 2.6620 1.3424 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1787 2.0626 1.0359 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9846 1.9017 2.1599 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0775 0.5219 2.4602 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8827 0.2726 3.5499 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3245 -0.6468 4.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1424 -1.9822 4.1585 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2213 -2.7702 3.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3786 -2.2472 3.9228 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1869 -4.1486 3.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4544 -4.8980 3.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0501 -4.8019 3.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1131 -6.2247 2.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3286 1.5504 4.2230 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2298 1.2334 5.2607 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0891 2.4268 3.2577 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0887 3.7087 3.8019 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3480 2.4847 1.9334 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9419 1.7008 0.9487 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4944 2.3533 -0.1048 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7465 2.2567 -1.3104 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5803 2.6542 -2.3708 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7506 3.0469 -3.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9607 2.0003 -4.0334 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4292 1.4855 -2.7250 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4507 1.7572 -3.6705 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4507 1.1121 -4.8966 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5009 0.2955 -5.1130 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4632 1.3164 -5.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6036 2.2428 -5.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3672 0.6559 -7.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3340 0.7869 -8.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9875 0.8850 -1.4594 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.9106 -1.5577 -1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
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80160 1 0
81161 1 6
82162 1 0
M END
3D SDF for NP0011507 (Actinotetraose J)
Mrv1652307012121543D
162165 0 0 0 0 999 V2000
-3.0058 5.2444 -6.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8827 0.2726 3.5499 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.2307 1.3958 0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0763 3.2926 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1721 1.5483 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5636 -0.2138 3.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5874 -0.1016 6.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3386 -5.7768 6.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1473 -6.1932 7.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5547 -7.4992 6.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4938 -6.6146 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4349 -7.9691 -1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3975 0.4944 -2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7085 2.8081 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9639 3.4374 -3.0192 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
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8 9 1 0 0 0 0
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36 37 1 0 0 0 0
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39 40 1 0 0 0 0
39 41 2 0 0 0 0
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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 2 0 0 0 0
48 49 1 0 0 0 0
47 50 1 0 0 0 0
50 51 1 0 0 0 0
43 52 1 0 0 0 0
52 53 1 0 0 0 0
11 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
59 60 1 0 0 0 0
58 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 2 0 0 0 0
67 68 1 0 0 0 0
61 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
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73 74 1 0 0 0 0
73 75 2 0 0 0 0
75 76 1 0 0 0 0
69 77 1 0 0 0 0
77 78 1 0 0 0 0
54 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
81 9 1 0 0 0 0
28 13 1 0 0 0 0
52 30 1 0 0 0 0
77 56 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
2 86 1 0 0 0 0
4 87 1 0 0 0 0
4 88 1 0 0 0 0
4 89 1 0 0 0 0
8 90 1 0 0 0 0
8 91 1 0 0 0 0
9 92 1 6 0 0 0
11 93 1 1 0 0 0
13 94 1 1 0 0 0
15 95 1 6 0 0 0
16 96 1 0 0 0 0
16 97 1 0 0 0 0
21 98 1 0 0 0 0
21 99 1 0 0 0 0
21100 1 0 0 0 0
22101 1 0 0 0 0
23102 1 0 0 0 0
23103 1 0 0 0 0
23104 1 0 0 0 0
24105 1 1 0 0 0
25106 1 0 0 0 0
26107 1 6 0 0 0
27108 1 0 0 0 0
28109 1 6 0 0 0
30110 1 1 0 0 0
32111 1 1 0 0 0
33112 1 0 0 0 0
33113 1 0 0 0 0
34114 1 0 0 0 0
35115 1 6 0 0 0
40116 1 0 0 0 0
40117 1 0 0 0 0
40118 1 0 0 0 0
41119 1 0 0 0 0
42120 1 0 0 0 0
42121 1 0 0 0 0
42122 1 0 0 0 0
43123 1 6 0 0 0
48124 1 0 0 0 0
49125 1 0 0 0 0
49126 1 0 0 0 0
49127 1 0 0 0 0
50128 1 0 0 0 0
50129 1 0 0 0 0
51130 1 0 0 0 0
51131 1 0 0 0 0
51132 1 0 0 0 0
52133 1 1 0 0 0
53134 1 0 0 0 0
54135 1 6 0 0 0
56136 1 6 0 0 0
58137 1 6 0 0 0
59138 1 0 0 0 0
59139 1 0 0 0 0
60140 1 0 0 0 0
61141 1 6 0 0 0
66142 1 0 0 0 0
66143 1 0 0 0 0
66144 1 0 0 0 0
67145 1 0 0 0 0
68146 1 0 0 0 0
68147 1 0 0 0 0
68148 1 0 0 0 0
69149 1 1 0 0 0
74150 1 0 0 0 0
74151 1 0 0 0 0
74152 1 0 0 0 0
75153 1 0 0 0 0
76154 1 0 0 0 0
76155 1 0 0 0 0
76156 1 0 0 0 0
77157 1 6 0 0 0
78158 1 0 0 0 0
79159 1 1 0 0 0
80160 1 0 0 0 0
81161 1 6 0 0 0
82162 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011507
> <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])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/C55H80O27/c1-13-24(8)46(64)70-22-32-34(58)36(60)44(80-52-38(62)42(78-50(68)28(12)17-5)40(30(20-56)72-52)76-48(66)26(10)15-3)54(74-32)82-55-45(37(61)35(59)33(75-55)23-71-47(65)25(9)14-2)81-53-39(63)43(79-51(69)29(18-6)19-7)41(31(21-57)73-53)77-49(67)27(11)16-4/h13-18,30-45,52-63H,19-23H2,1-12H3/b24-13+,25-14+,26-15+,27-16+,28-17+,29-18+/t30-,31-,32-,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,43-,44-,45-,52+,53+,54-,55-/m1/s1
> <INCHI_KEY>
AMTFIMPMNYTAKH-FSHAHHAUSA-N
> <FORMULA>
C55H80O27
> <MOLECULAR_WEIGHT>
1173.218
> <EXACT_MASS>
1172.488697316
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
162
> <JCHEM_AVERAGE_POLARIZABILITY>
120.85335583264137
> <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)-3-{[(2S,3R,4R,5R,6R)-4-{[(2E)-2-ethylbut-2-enoyl]oxy}-3-hydroxy-6-(hydroxymethyl)-5-{[(2E)-2-methylbut-2-enoyl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-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>
2.84
> <JCHEM_LOGP>
5.477145917999999
> <ALOGPS_LOGS>
-3.66
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.328305049398644
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.88119078267575
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981827384308394
> <JCHEM_POLAR_SURFACE_AREA>
384.25
> <JCHEM_REFRACTIVITY>
280.7431000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
29
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.58e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R,6R)-4-{[(2E)-2-ethylbut-2-enoyl]oxy}-3-hydroxy-6-(hydroxymethyl)-5-{[(2E)-2-methylbut-2-enoyl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-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 NP0011507 (Actinotetraose J)
RDKit 3D
162165 0 0 0 0 0 0 0 0999 V2000
-3.0058 5.2444 -6.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8446 5.2023 -5.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4887 6.0130 -4.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4175 7.0097 -5.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3496 5.9943 -2.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9677 6.7769 -2.1992 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5003 5.0825 -2.3671 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3462 5.0456 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3502 3.9329 -0.6140 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1790 3.8676 0.7255 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0487 2.6620 1.3424 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1787 2.0626 1.0359 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9846 1.9017 2.1599 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0775 0.5219 2.4602 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8827 0.2726 3.5499 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3245 -0.6468 4.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1424 -1.9822 4.1585 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2213 -2.7702 3.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3786 -2.2472 3.9228 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1869 -4.1486 3.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4544 -4.8980 3.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0501 -4.8019 3.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1131 -6.2247 2.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3286 1.5504 4.2230 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2298 1.2334 5.2607 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0891 2.4268 3.2577 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0887 3.7087 3.8019 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3480 2.4847 1.9334 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9419 1.7008 0.9487 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4944 2.3533 -0.1048 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7465 2.2567 -1.3104 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5803 2.6542 -2.3708 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7506 3.0469 -3.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9607 2.0003 -4.0334 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4292 1.4855 -2.7250 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4507 1.7572 -3.6705 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4507 1.1121 -4.8966 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5009 0.2955 -5.1130 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4632 1.3164 -5.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6036 2.2428 -5.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3672 0.6559 -7.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3340 0.7869 -8.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9875 0.8850 -1.4594 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3192 -0.3361 -1.2641 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9106 -1.5577 -1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1179 -1.6097 -1.6468 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0683 -2.7709 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8065 -2.6516 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8233 -3.7212 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7810 -4.0269 -1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1171 -5.3287 -1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8808 1.8597 -0.3247 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7479 2.9156 -0.5463 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1332 1.7307 0.8064 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3774 0.6386 1.5816 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6820 0.6000 2.0558 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7890 0.7084 3.4315 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4935 -0.3289 4.0088 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5588 -0.1995 5.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2975 -1.3108 5.9699 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0570 -1.6822 3.5554 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7631 -2.6558 4.3084 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1848 -3.6899 5.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9354 -3.8004 4.9819 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9674 -4.6647 5.7646 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4573 -4.5416 5.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4135 -5.6631 6.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2357 -6.6549 7.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4462 -1.8224 2.0912 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5699 -2.7240 1.4318 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1035 -3.9110 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3458 -4.1823 1.0953 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2944 -4.9068 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8524 -4.6309 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7851 -6.0366 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8935 -6.9850 -0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5230 -0.4943 1.4705 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8731 -0.0534 1.4201 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6553 1.4259 -0.6012 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2920 0.3886 -1.2179 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6596 2.7065 -1.3726 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8540 2.6040 -2.5301 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4681 6.1933 -7.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0242 5.1390 -7.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6443 4.4152 -7.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1692 4.4670 -4.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0552 6.4138 -5.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8514 7.7951 -5.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0675 7.4836 -4.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9034 6.0502 -0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2822 4.9785 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3636 4.3194 -1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1540 2.8392 2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4637 2.3403 3.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7977 -0.2403 3.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9767 -0.6915 5.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3369 -0.3078 4.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5166 -5.0318 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3242 -4.2696 3.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5055 -5.8708 3.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1139 -4.3019 3.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0471 -6.4169 2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0698 -6.9264 3.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2292 -6.4292 2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4806 2.0312 4.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8510 1.3585 6.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1144 2.0213 3.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2388 3.6756 4.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2902 3.5405 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4941 3.4397 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1461 3.5358 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1818 3.9885 -3.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4732 3.2770 -4.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2935 2.4137 -4.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7375 0.7059 -3.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8494 2.6739 -6.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4610 1.5960 -5.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3596 3.0419 -5.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5191 -0.0263 -7.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1289 0.0149 -8.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3813 0.5649 -7.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3053 1.7604 -8.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0520 0.6445 -1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4669 -1.5847 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7560 -4.4928 -1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8098 -3.1856 -0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8471 -4.1442 0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3491 -3.9337 -2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6609 -4.0432 -0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5762 -5.6936 -2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9338 -6.1596 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5304 -5.5140 -0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2307 1.3958 0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0763 3.2926 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0857 2.3279 0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1721 1.5483 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5636 -0.2138 3.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5874 -0.1016 6.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7085 2.8081 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9639 3.4374 -3.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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15 95 1 6
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78158 1 0
79159 1 1
80160 1 0
81161 1 6
82162 1 0
M END
PDB for NP0011507 (Actinotetraose J)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -3.006 5.244 -6.687 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.845 5.202 -5.202 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.489 6.013 -4.401 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.418 7.010 -5.047 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.350 5.994 -2.971 0.00 0.00 C+0 HETATM 6 O UNK 0 -3.968 6.777 -2.199 0.00 0.00 O+0 HETATM 7 O UNK 0 -2.500 5.082 -2.367 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.346 5.046 -0.954 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.350 3.933 -0.614 0.00 0.00 C+0 HETATM 10 O UNK 0 -1.179 3.868 0.726 0.00 0.00 O+0 HETATM 11 C UNK 0 -1.049 2.662 1.342 0.00 0.00 C+0 HETATM 12 O UNK 0 0.179 2.063 1.036 0.00 0.00 O+0 HETATM 13 C UNK 0 0.985 1.902 2.160 0.00 0.00 C+0 HETATM 14 O UNK 0 1.077 0.522 2.460 0.00 0.00 O+0 HETATM 15 C UNK 0 1.883 0.273 3.550 0.00 0.00 C+0 HETATM 16 C UNK 0 1.325 -0.647 4.577 0.00 0.00 C+0 HETATM 17 O UNK 0 1.142 -1.982 4.159 0.00 0.00 O+0 HETATM 18 C UNK 0 2.221 -2.770 3.830 0.00 0.00 C+0 HETATM 19 O UNK 0 3.379 -2.247 3.923 0.00 0.00 O+0 HETATM 20 C UNK 0 2.187 -4.149 3.388 0.00 0.00 C+0 HETATM 21 C UNK 0 3.454 -4.898 3.079 0.00 0.00 C+0 HETATM 22 C UNK 0 1.050 -4.802 3.247 0.00 0.00 C+0 HETATM 23 C UNK 0 1.113 -6.225 2.783 0.00 0.00 C+0 HETATM 24 C UNK 0 2.329 1.550 4.223 0.00 0.00 C+0 HETATM 25 O UNK 0 3.230 1.233 5.261 0.00 0.00 O+0 HETATM 26 C UNK 0 3.089 2.427 3.258 0.00 0.00 C+0 HETATM 27 O UNK 0 3.089 3.709 3.802 0.00 0.00 O+0 HETATM 28 C UNK 0 2.348 2.485 1.933 0.00 0.00 C+0 HETATM 29 O UNK 0 2.942 1.701 0.949 0.00 0.00 O+0 HETATM 30 C UNK 0 3.494 2.353 -0.105 0.00 0.00 C+0 HETATM 31 O UNK 0 2.747 2.257 -1.310 0.00 0.00 O+0 HETATM 32 C UNK 0 3.580 2.654 -2.371 0.00 0.00 C+0 HETATM 33 C UNK 0 2.751 3.047 -3.573 0.00 0.00 C+0 HETATM 34 O UNK 0 1.961 2.000 -4.033 0.00 0.00 O+0 HETATM 35 C UNK 0 4.429 1.486 -2.725 0.00 0.00 C+0 HETATM 36 O UNK 0 5.451 1.757 -3.671 0.00 0.00 O+0 HETATM 37 C UNK 0 5.451 1.112 -4.897 0.00 0.00 C+0 HETATM 38 O UNK 0 4.501 0.296 -5.113 0.00 0.00 O+0 HETATM 39 C UNK 0 6.463 1.316 -5.932 0.00 0.00 C+0 HETATM 40 C UNK 0 7.604 2.243 -5.748 0.00 0.00 C+0 HETATM 41 C UNK 0 6.367 0.656 -7.071 0.00 0.00 C+0 HETATM 42 C UNK 0 7.334 0.787 -8.179 0.00 0.00 C+0 HETATM 43 C UNK 0 4.987 0.885 -1.459 0.00 0.00 C+0 HETATM 44 O UNK 0 4.319 -0.336 -1.264 0.00 0.00 O+0 HETATM 45 C UNK 0 4.911 -1.558 -1.370 0.00 0.00 C+0 HETATM 46 O UNK 0 6.118 -1.610 -1.647 0.00 0.00 O+0 HETATM 47 C UNK 0 4.068 -2.771 -1.152 0.00 0.00 C+0 HETATM 48 C UNK 0 2.807 -2.652 -0.857 0.00 0.00 C+0 HETATM 49 C UNK 0 1.823 -3.721 -0.610 0.00 0.00 C+0 HETATM 50 C UNK 0 4.781 -4.027 -1.320 0.00 0.00 C+0 HETATM 51 C UNK 0 4.117 -5.329 -1.185 0.00 0.00 C+0 HETATM 52 C UNK 0 4.881 1.860 -0.325 0.00 0.00 C+0 HETATM 53 O UNK 0 5.748 2.916 -0.546 0.00 0.00 O+0 HETATM 54 C UNK 0 -2.133 1.731 0.806 0.00 0.00 C+0 HETATM 55 O UNK 0 -2.377 0.639 1.582 0.00 0.00 O+0 HETATM 56 C UNK 0 -3.682 0.600 2.056 0.00 0.00 C+0 HETATM 57 O UNK 0 -3.789 0.708 3.432 0.00 0.00 O+0 HETATM 58 C UNK 0 -4.494 -0.329 4.009 0.00 0.00 C+0 HETATM 59 C UNK 0 -4.559 -0.200 5.523 0.00 0.00 C+0 HETATM 60 O UNK 0 -5.298 -1.311 5.970 0.00 0.00 O+0 HETATM 61 C UNK 0 -4.057 -1.682 3.555 0.00 0.00 C+0 HETATM 62 O UNK 0 -4.763 -2.656 4.308 0.00 0.00 O+0 HETATM 63 C UNK 0 -4.185 -3.690 5.004 0.00 0.00 C+0 HETATM 64 O UNK 0 -2.935 -3.800 4.982 0.00 0.00 O+0 HETATM 65 C UNK 0 -4.967 -4.665 5.765 0.00 0.00 C+0 HETATM 66 C UNK 0 -6.457 -4.542 5.823 0.00 0.00 C+0 HETATM 67 C UNK 0 -4.414 -5.663 6.423 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.236 -6.655 7.198 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.446 -1.822 2.091 0.00 0.00 C+0 HETATM 70 O UNK 0 -3.570 -2.724 1.432 0.00 0.00 O+0 HETATM 71 C UNK 0 -4.104 -3.911 0.953 0.00 0.00 C+0 HETATM 72 O UNK 0 -5.346 -4.182 1.095 0.00 0.00 O+0 HETATM 73 C UNK 0 -3.294 -4.907 0.269 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.852 -4.631 0.089 0.00 0.00 C+0 HETATM 75 C UNK 0 -3.785 -6.037 -0.193 0.00 0.00 C+0 HETATM 76 C UNK 0 -2.894 -6.985 -0.871 0.00 0.00 C+0 HETATM 77 C UNK 0 -4.523 -0.494 1.470 0.00 0.00 C+0 HETATM 78 O UNK 0 -5.873 -0.053 1.420 0.00 0.00 O+0 HETATM 79 C UNK 0 -1.655 1.426 -0.601 0.00 0.00 C+0 HETATM 80 O UNK 0 -2.292 0.389 -1.218 0.00 0.00 O+0 HETATM 81 C UNK 0 -1.660 2.707 -1.373 0.00 0.00 C+0 HETATM 82 O UNK 0 -0.854 2.604 -2.530 0.00 0.00 O+0 HETATM 83 H UNK 0 -3.468 6.193 -7.008 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.024 5.139 -7.215 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.644 4.415 -7.029 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.169 4.467 -4.812 0.00 0.00 H+0 HETATM 87 H UNK 0 -5.055 6.414 -5.744 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.851 7.795 -5.585 0.00 0.00 H+0 HETATM 89 H UNK 0 -5.067 7.484 -4.284 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.903 6.050 -0.689 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.282 4.979 -0.401 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.364 4.319 -1.027 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.154 2.839 2.434 0.00 0.00 H+0 HETATM 94 H UNK 0 0.464 2.340 3.016 0.00 0.00 H+0 HETATM 95 H UNK 0 2.798 -0.240 3.109 0.00 0.00 H+0 HETATM 96 H UNK 0 1.977 -0.692 5.499 0.00 0.00 H+0 HETATM 97 H UNK 0 0.337 -0.308 4.978 0.00 0.00 H+0 HETATM 98 H UNK 0 3.517 -5.032 2.002 0.00 0.00 H+0 HETATM 99 H UNK 0 4.324 -4.270 3.404 0.00 0.00 H+0 HETATM 100 H UNK 0 3.506 -5.871 3.582 0.00 0.00 H+0 HETATM 101 H UNK 0 0.114 -4.302 3.467 0.00 0.00 H+0 HETATM 102 H UNK 0 2.047 -6.417 2.241 0.00 0.00 H+0 HETATM 103 H UNK 0 1.070 -6.926 3.653 0.00 0.00 H+0 HETATM 104 H UNK 0 0.229 -6.429 2.154 0.00 0.00 H+0 HETATM 105 H UNK 0 1.481 2.031 4.705 0.00 0.00 H+0 HETATM 106 H UNK 0 2.851 1.359 6.155 0.00 0.00 H+0 HETATM 107 H UNK 0 4.114 2.021 3.169 0.00 0.00 H+0 HETATM 108 H UNK 0 3.239 3.676 4.781 0.00 0.00 H+0 HETATM 109 H UNK 0 2.290 3.541 1.643 0.00 0.00 H+0 HETATM 110 H UNK 0 3.494 3.440 0.078 0.00 0.00 H+0 HETATM 111 H UNK 0 4.146 3.536 -2.063 0.00 0.00 H+0 HETATM 112 H UNK 0 2.182 3.989 -3.417 0.00 0.00 H+0 HETATM 113 H UNK 0 3.473 3.277 -4.397 0.00 0.00 H+0 HETATM 114 H UNK 0 1.294 2.414 -4.670 0.00 0.00 H+0 HETATM 115 H UNK 0 3.737 0.706 -3.184 0.00 0.00 H+0 HETATM 116 H UNK 0 7.849 2.674 -6.751 0.00 0.00 H+0 HETATM 117 H UNK 0 8.461 1.596 -5.425 0.00 0.00 H+0 HETATM 118 H UNK 0 7.360 3.042 -5.042 0.00 0.00 H+0 HETATM 119 H UNK 0 5.519 -0.026 -7.199 0.00 0.00 H+0 HETATM 120 H UNK 0 7.129 0.015 -8.956 0.00 0.00 H+0 HETATM 121 H UNK 0 8.381 0.565 -7.839 0.00 0.00 H+0 HETATM 122 H UNK 0 7.305 1.760 -8.697 0.00 0.00 H+0 HETATM 123 H UNK 0 6.052 0.645 -1.686 0.00 0.00 H+0 HETATM 124 H UNK 0 2.467 -1.585 -0.788 0.00 0.00 H+0 HETATM 125 H UNK 0 1.756 -4.493 -1.395 0.00 0.00 H+0 HETATM 126 H UNK 0 0.810 -3.186 -0.742 0.00 0.00 H+0 HETATM 127 H UNK 0 1.847 -4.144 0.416 0.00 0.00 H+0 HETATM 128 H UNK 0 5.349 -3.934 -2.296 0.00 0.00 H+0 HETATM 129 H UNK 0 5.661 -4.043 -0.573 0.00 0.00 H+0 HETATM 130 H UNK 0 3.576 -5.694 -2.110 0.00 0.00 H+0 HETATM 131 H UNK 0 4.934 -6.160 -1.111 0.00 0.00 H+0 HETATM 132 H UNK 0 3.530 -5.514 -0.298 0.00 0.00 H+0 HETATM 133 H UNK 0 5.231 1.396 0.646 0.00 0.00 H+0 HETATM 134 H UNK 0 6.076 3.293 0.310 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.086 2.328 0.726 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.172 1.548 1.667 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.564 -0.214 3.681 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.587 -0.102 6.006 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.177 0.696 5.753 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.180 -1.230 5.487 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.966 -1.888 3.674 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.971 -5.506 5.689 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.739 -4.177 6.849 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.809 -3.751 5.132 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.339 -5.777 6.407 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.147 -6.193 7.601 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.555 -7.499 6.530 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.650 -7.127 8.011 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.495 -2.247 2.115 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.434 -5.101 -0.830 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.339 -5.009 1.010 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.714 -3.524 0.045 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.839 -6.270 -0.077 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.988 -7.251 -0.262 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.494 -6.615 -1.850 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.435 -7.969 -1.007 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.262 -0.612 0.388 0.00 0.00 H+0 HETATM 158 H UNK 0 -6.406 -0.812 1.026 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.570 1.130 -0.501 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.397 0.494 -2.199 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.708 2.808 -1.784 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.964 3.437 -3.019 0.00 0.00 H+0 CONECT 1 2 83 84 85 CONECT 2 1 3 86 CONECT 3 2 4 5 CONECT 4 3 87 88 89 CONECT 5 3 6 7 CONECT 6 5 CONECT 7 5 8 CONECT 8 7 9 90 91 CONECT 9 8 10 81 92 CONECT 10 9 11 CONECT 11 10 12 54 93 CONECT 12 11 13 CONECT 13 12 14 28 94 CONECT 14 13 15 CONECT 15 14 16 24 95 CONECT 16 15 17 96 97 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 CONECT 21 20 98 99 100 CONECT 22 20 23 101 CONECT 23 22 102 103 104 CONECT 24 15 25 26 105 CONECT 25 24 106 CONECT 26 24 27 28 107 CONECT 27 26 108 CONECT 28 26 29 13 109 CONECT 29 28 30 CONECT 30 29 31 52 110 CONECT 31 30 32 CONECT 32 31 33 35 111 CONECT 33 32 34 112 113 CONECT 34 33 114 CONECT 35 32 36 43 115 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 41 CONECT 40 39 116 117 118 CONECT 41 39 42 119 CONECT 42 41 120 121 122 CONECT 43 35 44 52 123 CONECT 44 43 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 50 CONECT 48 47 49 124 CONECT 49 48 125 126 127 CONECT 50 47 51 128 129 CONECT 51 50 130 131 132 CONECT 52 43 53 30 133 CONECT 53 52 134 CONECT 54 11 55 79 135 CONECT 55 54 56 CONECT 56 55 57 77 136 CONECT 57 56 58 CONECT 58 57 59 61 137 CONECT 59 58 60 138 139 CONECT 60 59 140 CONECT 61 58 62 69 141 CONECT 62 61 63 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 67 CONECT 66 65 142 143 144 CONECT 67 65 68 145 CONECT 68 67 146 147 148 CONECT 69 61 70 77 149 CONECT 70 69 71 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 75 CONECT 74 73 150 151 152 CONECT 75 73 76 153 CONECT 76 75 154 155 156 CONECT 77 69 78 56 157 CONECT 78 77 158 CONECT 79 54 80 81 159 CONECT 80 79 160 CONECT 81 79 82 9 161 CONECT 82 81 162 CONECT 83 1 CONECT 84 1 CONECT 85 1 CONECT 86 2 CONECT 87 4 CONECT 88 4 CONECT 89 4 CONECT 90 8 CONECT 91 8 CONECT 92 9 CONECT 93 11 CONECT 94 13 CONECT 95 15 CONECT 96 16 CONECT 97 16 CONECT 98 21 CONECT 99 21 CONECT 100 21 CONECT 101 22 CONECT 102 23 CONECT 103 23 CONECT 104 23 CONECT 105 24 CONECT 106 25 CONECT 107 26 CONECT 108 27 CONECT 109 28 CONECT 110 30 CONECT 111 32 CONECT 112 33 CONECT 113 33 CONECT 114 34 CONECT 115 35 CONECT 116 40 CONECT 117 40 CONECT 118 40 CONECT 119 41 CONECT 120 42 CONECT 121 42 CONECT 122 42 CONECT 123 43 CONECT 124 48 CONECT 125 49 CONECT 126 49 CONECT 127 49 CONECT 128 50 CONECT 129 50 CONECT 130 51 CONECT 131 51 CONECT 132 51 CONECT 133 52 CONECT 134 53 CONECT 135 54 CONECT 136 56 CONECT 137 58 CONECT 138 59 CONECT 139 59 CONECT 140 60 CONECT 141 61 CONECT 142 66 CONECT 143 66 CONECT 144 66 CONECT 145 67 CONECT 146 68 CONECT 147 68 CONECT 148 68 CONECT 149 69 CONECT 150 74 CONECT 151 74 CONECT 152 74 CONECT 153 75 CONECT 154 76 CONECT 155 76 CONECT 156 76 CONECT 157 77 CONECT 158 78 CONECT 159 79 CONECT 160 80 CONECT 161 81 CONECT 162 82 MASTER 0 0 0 0 0 0 0 0 162 0 330 0 END SMILES for NP0011507 (Actinotetraose J)[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])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 NP0011507 (Actinotetraose J)InChI=1S/C55H80O27/c1-13-24(8)46(64)70-22-32-34(58)36(60)44(80-52-38(62)42(78-50(68)28(12)17-5)40(30(20-56)72-52)76-48(66)26(10)15-3)54(74-32)82-55-45(37(61)35(59)33(75-55)23-71-47(65)25(9)14-2)81-53-39(63)43(79-51(69)29(18-6)19-7)41(31(21-57)73-53)77-49(67)27(11)16-4/h13-18,30-45,52-63H,19-23H2,1-12H3/b24-13+,25-14+,26-15+,27-16+,28-17+,29-18+/t30-,31-,32-,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,43-,44-,45-,52+,53+,54-,55-/m1/s1 3D Structure for NP0011507 (Actinotetraose J) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C55H80O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1173.2180 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1172.48870 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R,6R)-4-{[(2E)-2-ethylbut-2-enoyl]oxy}-3-hydroxy-6-(hydroxymethyl)-5-{[(2E)-2-methylbut-2-enoyl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-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)-3-{[(2S,3R,4R,5R,6R)-4-{[(2E)-2-ethylbut-2-enoyl]oxy}-3-hydroxy-6-(hydroxymethyl)-5-{[(2E)-2-methylbut-2-enoyl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-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 | CC\C(=C/C)C(=O)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)C(\C)=C\C)O[C@@H]2O[C@H]2O[C@H](COC(=O)C(\C)=C\C)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](OC(=O)C(\C)=C\C)[C@H](OC(=O)C(\C)=C\C)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)C(\C)=C\C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H80O27/c1-13-24(8)46(64)70-22-32-34(58)36(60)44(80-52-38(62)42(78-50(68)28(12)17-5)40(30(20-56)72-52)76-48(66)26(10)15-3)54(74-32)82-55-45(37(61)35(59)33(75-55)23-71-47(65)25(9)14-2)81-53-39(63)43(79-51(69)29(18-6)19-7)41(31(21-57)73-53)77-49(67)27(11)16-4/h13-18,30-45,52-63H,19-23H2,1-12H3/b24-13+,25-14+,26-15+,27-16+,28-17+,29-18+/t30-,31-,32-,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,43-,44-,45-,52+,53+,54-,55-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AMTFIMPMNYTAKH-FSHAHHAUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA004244 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78440853 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584268 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
