Showing NP-Card for acankoreoside I (NP0038438)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 21:07:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:11:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0038438 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | acankoreoside I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (1R,2R,5S,8R,9S,10R,12R,13R,14S,17R,18S,19R)-18-formyl-12,17-dihydroxy-8-(3-hydroxyprop-1-en-2-yl)-1,2,14,18-tetramethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosane-5-carboxylate belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. acankoreoside I is found in Acanthopanax koreanum. acankoreoside I was first documented in 2009 (Nhiem, N. X., et al.). Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (1R,2R,5S,8R,9S,10R,12R,13R,14S,17R,18S,19R)-18-formyl-12,17-dihydroxy-8-(3-hydroxyprop-1-en-2-yl)-1,2,14,18-tetramethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosane-5-carboxylate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0038438 (acankoreoside I)
Mrv1652306202123073D
144151 0 0 0 0 999 V2000
-4.3091 2.0969 -1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2063 2.6572 -1.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4768 3.8226 -1.2671 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9879 4.1261 0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5726 2.1634 -3.1972 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3310 2.6760 -4.4475 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4637 1.4758 -5.4039 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3369 0.5236 -4.9724 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0681 1.0206 -5.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9472 0.9619 -6.9190 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1167 1.5474 -4.8852 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0618 1.9869 -5.5888 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1886 2.0182 -4.7054 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1692 3.0227 -3.6892 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9090 2.3600 -2.3306 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8800 3.3478 -1.2997 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3839 2.8410 -0.0575 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8513 3.9610 0.6485 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1684 3.5664 1.8443 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4622 4.8324 2.4419 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5478 5.7975 2.7374 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1226 2.8827 2.8502 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2827 2.3562 3.8983 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9557 2.0937 5.1292 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5747 0.8000 5.0778 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6476 -0.2894 4.9956 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4648 -1.5769 4.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3503 -0.2871 6.1617 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3460 -1.3119 6.0259 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0584 1.0683 6.2471 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8723 1.1074 7.4326 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0457 2.2107 6.2962 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6358 2.1766 7.5602 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9163 1.7610 2.1515 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0464 1.3266 2.9290 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4802 2.1815 0.7893 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0111 1.0026 0.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1930 4.1800 -3.9463 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5244 5.3432 -3.1742 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2213 4.5416 -5.4263 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2985 5.6255 -5.6431 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8310 3.3458 -6.3054 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6106 3.4085 -7.5150 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5337 -0.9450 -5.3726 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5022 -1.8457 -4.6591 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5038 -1.7292 -3.0932 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8644 -2.3603 -2.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4315 -0.2126 -2.6799 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5169 -0.0656 -1.1607 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4689 -0.8738 -0.3773 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8184 -0.7577 1.0054 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3687 -2.3697 -0.8101 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6420 -3.2995 0.0313 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0952 -2.7735 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2530 -3.3132 1.5454 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9223 -4.4161 2.3796 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6916 -5.8080 1.8011 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7109 -6.0878 1.9115 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1380 -5.9087 0.3239 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6731 -5.9396 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6072 -7.2594 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3145 -8.1918 -0.5537 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4600 -4.7720 -0.5125 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7480 -4.8656 -2.0208 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2247 -3.9917 -2.8134 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2460 -2.4945 -2.3983 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0962 -1.8746 -2.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4733 0.6386 -3.4373 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8305 1.2728 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7397 2.4468 -0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5471 4.7152 -1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4190 3.5751 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8334 4.5850 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5548 2.5640 -3.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3199 3.0892 -4.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7490 3.4747 -4.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4449 1.0051 -5.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4044 1.7971 -6.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3320 1.2244 -6.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1829 3.4423 -3.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9546 1.8265 -2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6940 1.6230 -2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5686 2.1377 -0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6513 2.8842 1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0130 4.6153 3.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1496 5.2954 1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0038 5.9671 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8240 3.6176 3.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7566 2.8243 5.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1088 -0.2284 4.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1571 -1.5740 4.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8238 -2.4591 4.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0774 -1.6664 5.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1686 -0.4815 7.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6944 -1.2848 5.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7368 1.1915 5.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2948 0.2266 7.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5748 3.1695 6.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0746 2.0675 8.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2816 0.8747 2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7023 0.9845 3.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3202 2.8752 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6356 0.6339 0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1708 3.9121 -3.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6718 5.0307 -2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2091 4.9292 -5.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5614 6.3056 -4.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2155 3.4494 -6.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1762 2.8212 -8.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5515 -1.2766 -5.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4262 -1.0770 -6.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6938 -2.8835 -4.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5213 -1.5932 -5.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7306 -1.8309 -3.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9684 -3.3922 -2.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0068 -2.3649 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4549 0.1739 -2.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5215 -0.3208 -0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3792 0.9851 -0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4985 -0.3801 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2056 0.1217 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3408 -2.8004 -0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6692 -3.2211 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1346 -1.6894 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6665 -2.9689 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5232 -2.3612 2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8351 -3.4187 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5004 -4.3711 3.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9938 -4.2225 2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2114 -6.5586 2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9393 -6.0713 2.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0089 -6.0136 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1520 -5.0696 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0800 -6.8137 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4922 -7.3669 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6207 -4.9760 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6146 -5.8959 -2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7841 -4.6105 -2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2158 -4.4376 -2.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0187 -4.0858 -3.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1356 -1.7941 -3.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2901 -0.8796 -2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9632 -2.4832 -2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4547 0.2266 -3.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
17 36 1 0 0 0 0
36 34 1 0 0 0 0
34 22 1 0 0 0 0
22 19 1 0 0 0 0
19 18 1 0 0 0 0
18 17 1 0 0 0 0
22 23 1 0 0 0 0
34 35 1 0 0 0 0
36 37 1 0 0 0 0
20 21 1 0 0 0 0
30 31 1 0 0 0 0
32 30 1 0 0 0 0
30 28 1 0 0 0 0
28 26 1 0 0 0 0
26 25 1 0 0 0 0
25 24 1 0 0 0 0
24 32 1 0 0 0 0
56 55 1 0 0 0 0
57 59 1 0 0 0 0
59 63 1 0 0 0 0
53 55 1 0 0 0 0
53 63 1 0 0 0 0
53 52 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
52 66 1 0 0 0 0
52 50 1 0 0 0 0
66 46 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
48 46 1 0 0 0 0
48 68 1 0 0 0 0
46 45 1 0 0 0 0
45 44 1 0 0 0 0
44 8 1 0 0 0 0
59 60 1 0 0 0 0
53 54 1 1 0 0 0
66 67 1 6 0 0 0
68144 1 1 0 0 0
59 61 1 6 0 0 0
46 47 1 1 0 0 0
56 57 1 0 0 0 0
24 23 1 0 0 0 0
8 9 1 1 0 0 0
26 27 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
12 42 1 0 0 0 0
61 62 2 0 0 0 0
68 8 1 0 0 0 0
42 40 1 0 0 0 0
40 38 1 0 0 0 0
38 14 1 0 0 0 0
14 13 1 0 0 0 0
13 12 1 0 0 0 0
8 7 1 0 0 0 0
7 6 1 0 0 0 0
6 5 1 0 0 0 0
5 68 1 0 0 0 0
5 2 1 0 0 0 0
38 39 1 0 0 0 0
2 1 2 3 0 0 0
40 41 1 0 0 0 0
2 3 1 0 0 0 0
42 43 1 0 0 0 0
3 4 1 0 0 0 0
57 58 1 0 0 0 0
15 16 1 0 0 0 0
61135 1 0 0 0 0
28 29 1 0 0 0 0
50 51 1 0 0 0 0
32 33 1 0 0 0 0
17 16 1 0 0 0 0
19 20 1 0 0 0 0
14 15 1 0 0 0 0
12 11 1 0 0 0 0
33 99 1 0 0 0 0
32 98 1 6 0 0 0
26 90 1 6 0 0 0
27 91 1 0 0 0 0
27 92 1 0 0 0 0
27 93 1 0 0 0 0
24 89 1 1 0 0 0
28 94 1 1 0 0 0
29 95 1 0 0 0 0
30 96 1 6 0 0 0
31 97 1 0 0 0 0
37103 1 0 0 0 0
17 83 1 6 0 0 0
22 88 1 1 0 0 0
34100 1 6 0 0 0
35101 1 0 0 0 0
36102 1 1 0 0 0
20 85 1 0 0 0 0
20 86 1 0 0 0 0
19 84 1 6 0 0 0
21 87 1 0 0 0 0
43109 1 0 0 0 0
12 79 1 6 0 0 0
38104 1 1 0 0 0
39105 1 0 0 0 0
40106 1 6 0 0 0
41107 1 0 0 0 0
42108 1 6 0 0 0
15 81 1 0 0 0 0
15 82 1 0 0 0 0
14 80 1 1 0 0 0
56128 1 0 0 0 0
56129 1 0 0 0 0
57130 1 1 0 0 0
55126 1 0 0 0 0
55127 1 0 0 0 0
63136 1 6 0 0 0
64137 1 0 0 0 0
64138 1 0 0 0 0
65139 1 0 0 0 0
65140 1 0 0 0 0
52122 1 1 0 0 0
49118 1 0 0 0 0
49119 1 0 0 0 0
50120 1 1 0 0 0
48117 1 6 0 0 0
45112 1 0 0 0 0
45113 1 0 0 0 0
44110 1 0 0 0 0
44111 1 0 0 0 0
60132 1 0 0 0 0
60133 1 0 0 0 0
60134 1 0 0 0 0
54123 1 0 0 0 0
54124 1 0 0 0 0
54125 1 0 0 0 0
67141 1 0 0 0 0
67142 1 0 0 0 0
67143 1 0 0 0 0
47114 1 0 0 0 0
47115 1 0 0 0 0
47116 1 0 0 0 0
7 77 1 0 0 0 0
7 78 1 0 0 0 0
6 75 1 0 0 0 0
6 76 1 0 0 0 0
5 74 1 6 0 0 0
1 69 1 0 0 0 0
1 70 1 0 0 0 0
3 71 1 0 0 0 0
3 72 1 0 0 0 0
4 73 1 0 0 0 0
58131 1 0 0 0 0
51121 1 0 0 0 0
M END
3D MOL for NP0038438 (acankoreoside I)
RDKit 3D
144151 0 0 0 0 0 0 0 0999 V2000
-4.3091 2.0969 -1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2063 2.6572 -1.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4768 3.8226 -1.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9879 4.1261 0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5726 2.1634 -3.1972 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3310 2.6760 -4.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4637 1.4758 -5.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3369 0.5236 -4.9724 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0681 1.0206 -5.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9472 0.9619 -6.9190 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1167 1.5474 -4.8852 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0618 1.9869 -5.5888 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1886 2.0182 -4.7054 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1692 3.0227 -3.6892 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9090 2.3600 -2.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8800 3.3478 -1.2997 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3839 2.8410 -0.0575 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8513 3.9610 0.6485 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1684 3.5664 1.8443 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4622 4.8324 2.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5478 5.7975 2.7374 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1226 2.8827 2.8502 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2827 2.3562 3.8983 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9557 2.0937 5.1292 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5747 0.8000 5.0778 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6476 -0.2894 4.9956 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4648 -1.5769 4.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3503 -0.2871 6.1617 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3460 -1.3119 6.0259 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0584 1.0683 6.2471 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8723 1.1074 7.4326 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0457 2.2107 6.2962 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6358 2.1766 7.5602 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9163 1.7610 2.1515 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0464 1.3266 2.9290 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4802 2.1815 0.7893 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0111 1.0026 0.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1930 4.1800 -3.9463 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5244 5.3432 -3.1742 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2213 4.5416 -5.4263 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2985 5.6255 -5.6431 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8310 3.3458 -6.3054 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6106 3.4085 -7.5150 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5337 -0.9450 -5.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5022 -1.8457 -4.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5038 -1.7292 -3.0932 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8644 -2.3603 -2.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4315 -0.2126 -2.6799 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5169 -0.0656 -1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4689 -0.8738 -0.3773 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8184 -0.7577 1.0054 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3687 -2.3697 -0.8101 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6420 -3.2995 0.0313 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0952 -2.7735 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2530 -3.3132 1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0038438 (acankoreoside I)
Mrv1652306202123073D
144151 0 0 0 0 999 V2000
-4.3091 2.0969 -1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2063 2.6572 -1.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4768 3.8226 -1.2671 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.5726 2.1634 -3.1972 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3310 2.6760 -4.4475 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4637 1.4758 -5.4039 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.0681 1.0206 -5.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0618 1.9869 -5.5888 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1886 2.0182 -4.7054 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1692 3.0227 -3.6892 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9090 2.3600 -2.3306 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8800 3.3478 -1.2997 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3839 2.8410 -0.0575 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.1684 3.5664 1.8443 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.1226 2.8827 2.8502 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.9557 2.0937 5.1292 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.9163 1.7610 2.1515 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.4802 2.1815 0.7893 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.0038 5.9671 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8240 3.6176 3.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7566 2.8243 5.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1088 -0.2284 4.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2816 0.8747 2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7023 0.9845 3.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3202 2.8752 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6356 0.6339 0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1708 3.9121 -3.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6718 5.0307 -2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 2 1 0 0 0 0
38 39 1 0 0 0 0
2 1 2 3 0 0 0
40 41 1 0 0 0 0
2 3 1 0 0 0 0
42 43 1 0 0 0 0
3 4 1 0 0 0 0
57 58 1 0 0 0 0
15 16 1 0 0 0 0
61135 1 0 0 0 0
28 29 1 0 0 0 0
50 51 1 0 0 0 0
32 33 1 0 0 0 0
17 16 1 0 0 0 0
19 20 1 0 0 0 0
14 15 1 0 0 0 0
12 11 1 0 0 0 0
33 99 1 0 0 0 0
32 98 1 6 0 0 0
26 90 1 6 0 0 0
27 91 1 0 0 0 0
27 92 1 0 0 0 0
27 93 1 0 0 0 0
24 89 1 1 0 0 0
28 94 1 1 0 0 0
29 95 1 0 0 0 0
30 96 1 6 0 0 0
31 97 1 0 0 0 0
37103 1 0 0 0 0
17 83 1 6 0 0 0
22 88 1 1 0 0 0
34100 1 6 0 0 0
35101 1 0 0 0 0
36102 1 1 0 0 0
20 85 1 0 0 0 0
20 86 1 0 0 0 0
19 84 1 6 0 0 0
21 87 1 0 0 0 0
43109 1 0 0 0 0
12 79 1 6 0 0 0
38104 1 1 0 0 0
39105 1 0 0 0 0
40106 1 6 0 0 0
41107 1 0 0 0 0
42108 1 6 0 0 0
15 81 1 0 0 0 0
15 82 1 0 0 0 0
14 80 1 1 0 0 0
56128 1 0 0 0 0
56129 1 0 0 0 0
57130 1 1 0 0 0
55126 1 0 0 0 0
55127 1 0 0 0 0
63136 1 6 0 0 0
64137 1 0 0 0 0
64138 1 0 0 0 0
65139 1 0 0 0 0
65140 1 0 0 0 0
52122 1 1 0 0 0
49118 1 0 0 0 0
49119 1 0 0 0 0
50120 1 1 0 0 0
48117 1 6 0 0 0
45112 1 0 0 0 0
45113 1 0 0 0 0
44110 1 0 0 0 0
44111 1 0 0 0 0
60132 1 0 0 0 0
60133 1 0 0 0 0
60134 1 0 0 0 0
54123 1 0 0 0 0
54124 1 0 0 0 0
54125 1 0 0 0 0
67141 1 0 0 0 0
67142 1 0 0 0 0
67143 1 0 0 0 0
47114 1 0 0 0 0
47115 1 0 0 0 0
47116 1 0 0 0 0
7 77 1 0 0 0 0
7 78 1 0 0 0 0
6 75 1 0 0 0 0
6 76 1 0 0 0 0
5 74 1 6 0 0 0
1 69 1 0 0 0 0
1 70 1 0 0 0 0
3 71 1 0 0 0 0
3 72 1 0 0 0 0
4 73 1 0 0 0 0
58131 1 0 0 0 0
51121 1 0 0 0 0
M END
> <DATABASE_ID>
NP0038438
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])C(=C([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2(C(=O)O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@](C([H])=O)(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@@]12[H]
> <INCHI_IDENTIFIER>
InChI=1S/C48H76O20/c1-20(16-49)22-7-12-48(14-13-46(5)23(29(22)48)15-24(52)39-44(3)10-9-28(53)45(4,19-51)27(44)8-11-47(39,46)6)43(62)68-42-36(60)33(57)31(55)26(66-42)18-63-40-37(61)34(58)38(25(17-50)65-40)67-41-35(59)32(56)30(54)21(2)64-41/h19,21-42,49-50,52-61H,1,7-18H2,2-6H3/t21-,22-,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41-,42-,44-,45-,46+,47+,48-/m0/s1
> <INCHI_KEY>
MOBKVOVRERSFBK-KJRIBHMSSA-N
> <FORMULA>
C48H76O20
> <MOLECULAR_WEIGHT>
973.116
> <EXACT_MASS>
972.492994847
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
144
> <JCHEM_AVERAGE_POLARIZABILITY>
99.45693679616477
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (1R,2R,5S,8R,9S,10R,12R,13R,14S,17R,18S,19R)-18-formyl-12,17-dihydroxy-8-(3-hydroxyprop-1-en-2-yl)-1,2,14,18-tetramethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylate
> <ALOGPS_LOGP>
-0.29
> <JCHEM_LOGP>
-1.679549944999998
> <ALOGPS_LOGS>
-2.89
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.201051964989855
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.754330072709285
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826089009508
> <JCHEM_POLAR_SURFACE_AREA>
332.28
> <JCHEM_REFRACTIVITY>
232.49860000000012
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.24e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (1R,2R,5S,8R,9S,10R,12R,13R,14S,17R,18S,19R)-18-formyl-12,17-dihydroxy-8-(3-hydroxyprop-1-en-2-yl)-1,2,14,18-tetramethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0038438 (acankoreoside I)
RDKit 3D
144151 0 0 0 0 0 0 0 0999 V2000
-4.3091 2.0969 -1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2063 2.6572 -1.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4768 3.8226 -1.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9879 4.1261 0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5726 2.1634 -3.1972 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3310 2.6760 -4.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4637 1.4758 -5.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3369 0.5236 -4.9724 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0681 1.0206 -5.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9472 0.9619 -6.9190 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1167 1.5474 -4.8852 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0618 1.9869 -5.5888 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1886 2.0182 -4.7054 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1692 3.0227 -3.6892 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9090 2.3600 -2.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8800 3.3478 -1.2997 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3839 2.8410 -0.0575 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8513 3.9610 0.6485 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1684 3.5664 1.8443 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4622 4.8324 2.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5478 5.7975 2.7374 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1226 2.8827 2.8502 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2827 2.3562 3.8983 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9557 2.0937 5.1292 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5747 0.8000 5.0778 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6476 -0.2894 4.9956 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4648 -1.5769 4.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3503 -0.2871 6.1617 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3460 -1.3119 6.0259 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0584 1.0683 6.2471 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8723 1.1074 7.4326 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0457 2.2107 6.2962 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6358 2.1766 7.5602 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9163 1.7610 2.1515 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0464 1.3266 2.9290 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4802 2.1815 0.7893 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0111 1.0026 0.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1930 4.1800 -3.9463 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5244 5.3432 -3.1742 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2213 4.5416 -5.4263 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2985 5.6255 -5.6431 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8310 3.3458 -6.3054 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6106 3.4085 -7.5150 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5337 -0.9450 -5.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5022 -1.8457 -4.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5038 -1.7292 -3.0932 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8644 -2.3603 -2.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4315 -0.2126 -2.6799 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5169 -0.0656 -1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8184 -0.7577 1.0054 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3687 -2.3697 -0.8101 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6420 -3.2995 0.0313 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0952 -2.7735 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2530 -3.3132 1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9223 -4.4161 2.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6916 -5.8080 1.8011 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7109 -6.0878 1.9115 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1380 -5.9087 0.3239 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6731 -5.9396 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6072 -7.2594 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3145 -8.1918 -0.5537 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4600 -4.7720 -0.5125 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7480 -4.8656 -2.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2247 -3.9917 -2.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2460 -2.4945 -2.3983 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0962 -1.8746 -2.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4733 0.6386 -3.4373 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8305 1.2728 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7397 2.4468 -0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5471 4.7152 -1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8334 4.5850 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5548 2.5640 -3.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4044 1.7971 -6.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3320 1.2244 -6.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1829 3.4423 -3.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9546 1.8265 -2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6940 1.6230 -2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5686 2.1377 -0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6513 2.8842 1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0130 4.6153 3.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1496 5.2954 1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0038 5.9671 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8240 3.6176 3.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7566 2.8243 5.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1088 -0.2284 4.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1571 -1.5740 4.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8238 -2.4591 4.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0774 -1.6664 5.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1686 -0.4815 7.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6944 -1.2848 5.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7368 1.1915 5.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2948 0.2266 7.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5748 3.1695 6.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0746 2.0675 8.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2816 0.8747 2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7023 0.9845 3.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3202 2.8752 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6356 0.6339 0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1708 3.9121 -3.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6718 5.0307 -2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2091 4.9292 -5.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5614 6.3056 -4.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2155 3.4494 -6.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1762 2.8212 -8.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5515 -1.2766 -5.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4262 -1.0770 -6.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6938 -2.8835 -4.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5213 -1.5932 -5.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7306 -1.8309 -3.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9684 -3.3922 -2.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0068 -2.3649 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4549 0.1739 -2.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5215 -0.3208 -0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3792 0.9851 -0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4985 -0.3801 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2056 0.1217 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3408 -2.8004 -0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6692 -3.2211 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1346 -1.6894 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6665 -2.9689 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5232 -2.3612 2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8351 -3.4187 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5004 -4.3711 3.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9938 -4.2225 2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2114 -6.5586 2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9393 -6.0713 2.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0089 -6.0136 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1520 -5.0696 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0800 -6.8137 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4922 -7.3669 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6207 -4.9760 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6146 -5.8959 -2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7841 -4.6105 -2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2158 -4.4376 -2.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0187 -4.0858 -3.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1356 -1.7941 -3.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2901 -0.8796 -2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9632 -2.4832 -2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4547 0.2266 -3.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
17 36 1 0
36 34 1 0
34 22 1 0
22 19 1 0
19 18 1 0
18 17 1 0
22 23 1 0
34 35 1 0
36 37 1 0
20 21 1 0
30 31 1 0
32 30 1 0
30 28 1 0
28 26 1 0
26 25 1 0
25 24 1 0
24 32 1 0
56 55 1 0
57 59 1 0
59 63 1 0
53 55 1 0
53 63 1 0
53 52 1 0
63 64 1 0
64 65 1 0
65 66 1 0
52 66 1 0
52 50 1 0
66 46 1 0
48 49 1 0
49 50 1 0
48 46 1 0
48 68 1 0
46 45 1 0
45 44 1 0
44 8 1 0
59 60 1 0
53 54 1 1
66 67 1 6
68144 1 1
59 61 1 6
46 47 1 1
56 57 1 0
24 23 1 0
8 9 1 1
26 27 1 0
9 10 2 0
9 11 1 0
12 42 1 0
61 62 2 0
68 8 1 0
42 40 1 0
40 38 1 0
38 14 1 0
14 13 1 0
13 12 1 0
8 7 1 0
7 6 1 0
6 5 1 0
5 68 1 0
5 2 1 0
38 39 1 0
2 1 2 3
40 41 1 0
2 3 1 0
42 43 1 0
3 4 1 0
57 58 1 0
15 16 1 0
61135 1 0
28 29 1 0
50 51 1 0
32 33 1 0
17 16 1 0
19 20 1 0
14 15 1 0
12 11 1 0
33 99 1 0
32 98 1 6
26 90 1 6
27 91 1 0
27 92 1 0
27 93 1 0
24 89 1 1
28 94 1 1
29 95 1 0
30 96 1 6
31 97 1 0
37103 1 0
17 83 1 6
22 88 1 1
34100 1 6
35101 1 0
36102 1 1
20 85 1 0
20 86 1 0
19 84 1 6
21 87 1 0
43109 1 0
12 79 1 6
38104 1 1
39105 1 0
40106 1 6
41107 1 0
42108 1 6
15 81 1 0
15 82 1 0
14 80 1 1
56128 1 0
56129 1 0
57130 1 1
55126 1 0
55127 1 0
63136 1 6
64137 1 0
64138 1 0
65139 1 0
65140 1 0
52122 1 1
49118 1 0
49119 1 0
50120 1 1
48117 1 6
45112 1 0
45113 1 0
44110 1 0
44111 1 0
60132 1 0
60133 1 0
60134 1 0
54123 1 0
54124 1 0
54125 1 0
67141 1 0
67142 1 0
67143 1 0
47114 1 0
47115 1 0
47116 1 0
7 77 1 0
7 78 1 0
6 75 1 0
6 76 1 0
5 74 1 6
1 69 1 0
1 70 1 0
3 71 1 0
3 72 1 0
4 73 1 0
58131 1 0
51121 1 0
M END
PDB for NP0038438 (acankoreoside I)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -4.309 2.097 -1.371 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.206 2.657 -1.903 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.477 3.823 -1.267 0.00 0.00 C+0 HETATM 4 O UNK 0 -2.988 4.126 0.022 0.00 0.00 O+0 HETATM 5 C UNK 0 -2.573 2.163 -3.197 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.331 2.676 -4.447 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.464 1.476 -5.404 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.337 0.524 -4.972 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.068 1.021 -5.698 0.00 0.00 C+0 HETATM 10 O UNK 0 -0.947 0.962 -6.919 0.00 0.00 O+0 HETATM 11 O UNK 0 -0.117 1.547 -4.885 0.00 0.00 O+0 HETATM 12 C UNK 0 1.062 1.987 -5.589 0.00 0.00 C+0 HETATM 13 O UNK 0 2.189 2.018 -4.705 0.00 0.00 O+0 HETATM 14 C UNK 0 2.169 3.023 -3.689 0.00 0.00 C+0 HETATM 15 C UNK 0 1.909 2.360 -2.331 0.00 0.00 C+0 HETATM 16 O UNK 0 1.880 3.348 -1.300 0.00 0.00 O+0 HETATM 17 C UNK 0 1.384 2.841 -0.058 0.00 0.00 C+0 HETATM 18 O UNK 0 0.851 3.961 0.649 0.00 0.00 O+0 HETATM 19 C UNK 0 0.168 3.566 1.844 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.462 4.832 2.442 0.00 0.00 C+0 HETATM 21 O UNK 0 0.548 5.798 2.737 0.00 0.00 O+0 HETATM 22 C UNK 0 1.123 2.883 2.850 0.00 0.00 C+0 HETATM 23 O UNK 0 0.283 2.356 3.898 0.00 0.00 O+0 HETATM 24 C UNK 0 0.956 2.094 5.129 0.00 0.00 C+0 HETATM 25 O UNK 0 1.575 0.800 5.078 0.00 0.00 O+0 HETATM 26 C UNK 0 0.648 -0.289 4.996 0.00 0.00 C+0 HETATM 27 C UNK 0 1.465 -1.577 4.973 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.350 -0.287 6.162 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.346 -1.312 6.026 0.00 0.00 O+0 HETATM 30 C UNK 0 -1.058 1.068 6.247 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.872 1.107 7.433 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.046 2.211 6.296 0.00 0.00 C+0 HETATM 33 O UNK 0 0.636 2.177 7.560 0.00 0.00 O+0 HETATM 34 C UNK 0 1.916 1.761 2.151 0.00 0.00 C+0 HETATM 35 O UNK 0 3.046 1.327 2.929 0.00 0.00 O+0 HETATM 36 C UNK 0 2.480 2.182 0.789 0.00 0.00 C+0 HETATM 37 O UNK 0 3.011 1.003 0.162 0.00 0.00 O+0 HETATM 38 C UNK 0 1.193 4.180 -3.946 0.00 0.00 C+0 HETATM 39 O UNK 0 1.524 5.343 -3.174 0.00 0.00 O+0 HETATM 40 C UNK 0 1.221 4.542 -5.426 0.00 0.00 C+0 HETATM 41 O UNK 0 0.299 5.625 -5.643 0.00 0.00 O+0 HETATM 42 C UNK 0 0.831 3.346 -6.305 0.00 0.00 C+0 HETATM 43 O UNK 0 1.611 3.409 -7.515 0.00 0.00 O+0 HETATM 44 C UNK 0 -2.534 -0.945 -5.373 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.502 -1.846 -4.659 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.504 -1.729 -3.093 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.864 -2.360 -2.636 0.00 0.00 C+0 HETATM 48 C UNK 0 -1.432 -0.213 -2.680 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.517 -0.066 -1.161 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.469 -0.874 -0.377 0.00 0.00 C+0 HETATM 51 O UNK 0 -0.818 -0.758 1.005 0.00 0.00 O+0 HETATM 52 C UNK 0 -0.369 -2.370 -0.810 0.00 0.00 C+0 HETATM 53 C UNK 0 0.642 -3.300 0.031 0.00 0.00 C+0 HETATM 54 C UNK 0 2.095 -2.773 -0.052 0.00 0.00 C+0 HETATM 55 C UNK 0 0.253 -3.313 1.545 0.00 0.00 C+0 HETATM 56 C UNK 0 0.922 -4.416 2.380 0.00 0.00 C+0 HETATM 57 C UNK 0 0.692 -5.808 1.801 0.00 0.00 C+0 HETATM 58 O UNK 0 -0.711 -6.088 1.912 0.00 0.00 O+0 HETATM 59 C UNK 0 1.138 -5.909 0.324 0.00 0.00 C+0 HETATM 60 C UNK 0 2.673 -5.940 0.224 0.00 0.00 C+0 HETATM 61 C UNK 0 0.607 -7.259 -0.179 0.00 0.00 C+0 HETATM 62 O UNK 0 1.315 -8.192 -0.554 0.00 0.00 O+0 HETATM 63 C UNK 0 0.460 -4.772 -0.513 0.00 0.00 C+0 HETATM 64 C UNK 0 0.748 -4.866 -2.021 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.225 -3.992 -2.813 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.246 -2.494 -2.398 0.00 0.00 C+0 HETATM 67 C UNK 0 1.096 -1.875 -2.901 0.00 0.00 C+0 HETATM 68 C UNK 0 -2.473 0.639 -3.437 0.00 0.00 C+0 HETATM 69 H UNK 0 -4.830 1.273 -1.846 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.740 2.447 -0.437 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.547 4.715 -1.898 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.419 3.575 -1.141 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.833 4.585 -0.126 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.555 2.564 -3.227 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.320 3.089 -4.220 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.749 3.475 -4.924 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.445 1.005 -5.262 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.404 1.797 -6.449 0.00 0.00 H+0 HETATM 79 H UNK 0 1.332 1.224 -6.330 0.00 0.00 H+0 HETATM 80 H UNK 0 3.183 3.442 -3.646 0.00 0.00 H+0 HETATM 81 H UNK 0 0.955 1.827 -2.366 0.00 0.00 H+0 HETATM 82 H UNK 0 2.694 1.623 -2.139 0.00 0.00 H+0 HETATM 83 H UNK 0 0.569 2.138 -0.261 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.651 2.884 1.581 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.013 4.615 3.362 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.150 5.295 1.727 0.00 0.00 H+0 HETATM 87 H UNK 0 1.004 5.967 1.890 0.00 0.00 H+0 HETATM 88 H UNK 0 1.824 3.618 3.265 0.00 0.00 H+0 HETATM 89 H UNK 0 1.757 2.824 5.293 0.00 0.00 H+0 HETATM 90 H UNK 0 0.109 -0.228 4.041 0.00 0.00 H+0 HETATM 91 H UNK 0 2.157 -1.574 4.124 0.00 0.00 H+0 HETATM 92 H UNK 0 0.824 -2.459 4.896 0.00 0.00 H+0 HETATM 93 H UNK 0 2.077 -1.666 5.877 0.00 0.00 H+0 HETATM 94 H UNK 0 0.169 -0.482 7.108 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.694 -1.285 5.116 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.737 1.192 5.394 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.295 0.227 7.493 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.575 3.170 6.248 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.075 2.067 8.226 0.00 0.00 H+0 HETATM 100 H UNK 0 1.282 0.875 2.030 0.00 0.00 H+0 HETATM 101 H UNK 0 2.702 0.985 3.781 0.00 0.00 H+0 HETATM 102 H UNK 0 3.320 2.875 0.919 0.00 0.00 H+0 HETATM 103 H UNK 0 3.636 0.634 0.821 0.00 0.00 H+0 HETATM 104 H UNK 0 0.171 3.912 -3.661 0.00 0.00 H+0 HETATM 105 H UNK 0 1.672 5.031 -2.255 0.00 0.00 H+0 HETATM 106 H UNK 0 2.209 4.929 -5.705 0.00 0.00 H+0 HETATM 107 H UNK 0 0.561 6.306 -4.990 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.216 3.449 -6.614 0.00 0.00 H+0 HETATM 109 H UNK 0 1.176 2.821 -8.161 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.551 -1.277 -5.138 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.426 -1.077 -6.457 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.694 -2.884 -4.958 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.521 -1.593 -5.068 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.731 -1.831 -3.041 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.968 -3.392 -2.984 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.007 -2.365 -1.555 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.455 0.174 -2.972 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.522 -0.321 -0.802 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.379 0.985 -0.886 0.00 0.00 H+0 HETATM 120 H UNK 0 0.499 -0.380 -0.494 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.206 0.122 1.153 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.341 -2.800 -0.540 0.00 0.00 H+0 HETATM 123 H UNK 0 2.669 -3.221 -0.863 0.00 0.00 H+0 HETATM 124 H UNK 0 2.135 -1.689 -0.176 0.00 0.00 H+0 HETATM 125 H UNK 0 2.667 -2.969 0.860 0.00 0.00 H+0 HETATM 126 H UNK 0 0.523 -2.361 2.015 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.835 -3.419 1.644 0.00 0.00 H+0 HETATM 128 H UNK 0 0.500 -4.371 3.391 0.00 0.00 H+0 HETATM 129 H UNK 0 1.994 -4.223 2.488 0.00 0.00 H+0 HETATM 130 H UNK 0 1.211 -6.559 2.409 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.939 -6.071 2.859 0.00 0.00 H+0 HETATM 132 H UNK 0 3.009 -6.014 -0.816 0.00 0.00 H+0 HETATM 133 H UNK 0 3.152 -5.070 0.672 0.00 0.00 H+0 HETATM 134 H UNK 0 3.080 -6.814 0.748 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.492 -7.367 -0.198 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.621 -4.976 -0.427 0.00 0.00 H+0 HETATM 137 H UNK 0 0.615 -5.896 -2.371 0.00 0.00 H+0 HETATM 138 H UNK 0 1.784 -4.611 -2.256 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.216 -4.438 -2.689 0.00 0.00 H+0 HETATM 140 H UNK 0 0.019 -4.086 -3.879 0.00 0.00 H+0 HETATM 141 H UNK 0 1.136 -1.794 -3.989 0.00 0.00 H+0 HETATM 142 H UNK 0 1.290 -0.880 -2.496 0.00 0.00 H+0 HETATM 143 H UNK 0 1.963 -2.483 -2.650 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.455 0.227 -3.171 0.00 0.00 H+0 CONECT 1 2 69 70 CONECT 2 5 1 3 CONECT 3 2 4 71 72 CONECT 4 3 73 CONECT 5 6 68 2 74 CONECT 6 7 5 75 76 CONECT 7 8 6 77 78 CONECT 8 44 9 68 7 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 CONECT 12 42 13 11 79 CONECT 13 14 12 CONECT 14 38 13 15 80 CONECT 15 16 14 81 82 CONECT 16 15 17 CONECT 17 36 18 16 83 CONECT 18 19 17 CONECT 19 22 18 20 84 CONECT 20 21 19 85 86 CONECT 21 20 87 CONECT 22 34 19 23 88 CONECT 23 22 24 CONECT 24 25 32 23 89 CONECT 25 26 24 CONECT 26 28 25 27 90 CONECT 27 26 91 92 93 CONECT 28 30 26 29 94 CONECT 29 28 95 CONECT 30 31 32 28 96 CONECT 31 30 97 CONECT 32 30 24 33 98 CONECT 33 32 99 CONECT 34 36 22 35 100 CONECT 35 34 101 CONECT 36 17 34 37 102 CONECT 37 36 103 CONECT 38 40 14 39 104 CONECT 39 38 105 CONECT 40 42 38 41 106 CONECT 41 40 107 CONECT 42 12 40 43 108 CONECT 43 42 109 CONECT 44 45 8 110 111 CONECT 45 46 44 112 113 CONECT 46 66 48 45 47 CONECT 47 46 114 115 116 CONECT 48 49 46 68 117 CONECT 49 48 50 118 119 CONECT 50 52 49 51 120 CONECT 51 50 121 CONECT 52 53 66 50 122 CONECT 53 55 63 52 54 CONECT 54 53 123 124 125 CONECT 55 56 53 126 127 CONECT 56 55 57 128 129 CONECT 57 59 56 58 130 CONECT 58 57 131 CONECT 59 57 63 60 61 CONECT 60 59 132 133 134 CONECT 61 59 62 135 CONECT 62 61 CONECT 63 59 53 64 136 CONECT 64 63 65 137 138 CONECT 65 64 66 139 140 CONECT 66 65 52 46 67 CONECT 67 66 141 142 143 CONECT 68 48 144 8 5 CONECT 69 1 CONECT 70 1 CONECT 71 3 CONECT 72 3 CONECT 73 4 CONECT 74 5 CONECT 75 6 CONECT 76 6 CONECT 77 7 CONECT 78 7 CONECT 79 12 CONECT 80 14 CONECT 81 15 CONECT 82 15 CONECT 83 17 CONECT 84 19 CONECT 85 20 CONECT 86 20 CONECT 87 21 CONECT 88 22 CONECT 89 24 CONECT 90 26 CONECT 91 27 CONECT 92 27 CONECT 93 27 CONECT 94 28 CONECT 95 29 CONECT 96 30 CONECT 97 31 CONECT 98 32 CONECT 99 33 CONECT 100 34 CONECT 101 35 CONECT 102 36 CONECT 103 37 CONECT 104 38 CONECT 105 39 CONECT 106 40 CONECT 107 41 CONECT 108 42 CONECT 109 43 CONECT 110 44 CONECT 111 44 CONECT 112 45 CONECT 113 45 CONECT 114 47 CONECT 115 47 CONECT 116 47 CONECT 117 48 CONECT 118 49 CONECT 119 49 CONECT 120 50 CONECT 121 51 CONECT 122 52 CONECT 123 54 CONECT 124 54 CONECT 125 54 CONECT 126 55 CONECT 127 55 CONECT 128 56 CONECT 129 56 CONECT 130 57 CONECT 131 58 CONECT 132 60 CONECT 133 60 CONECT 134 60 CONECT 135 61 CONECT 136 63 CONECT 137 64 CONECT 138 64 CONECT 139 65 CONECT 140 65 CONECT 141 67 CONECT 142 67 CONECT 143 67 CONECT 144 68 MASTER 0 0 0 0 0 0 0 0 144 0 302 0 END SMILES for NP0038438 (acankoreoside I)[H]OC([H])([H])C(=C([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2(C(=O)O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@](C([H])=O)(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@@]12[H] INCHI for NP0038438 (acankoreoside I)InChI=1S/C48H76O20/c1-20(16-49)22-7-12-48(14-13-46(5)23(29(22)48)15-24(52)39-44(3)10-9-28(53)45(4,19-51)27(44)8-11-47(39,46)6)43(62)68-42-36(60)33(57)31(55)26(66-42)18-63-40-37(61)34(58)38(25(17-50)65-40)67-41-35(59)32(56)30(54)21(2)64-41/h19,21-42,49-50,52-61H,1,7-18H2,2-6H3/t21-,22-,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41-,42-,44-,45-,46+,47+,48-/m0/s1 3D Structure for NP0038438 (acankoreoside I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C48H76O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 973.1160 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 972.49299 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (1R,2R,5S,8R,9S,10R,12R,13R,14S,17R,18S,19R)-18-formyl-12,17-dihydroxy-8-(3-hydroxyprop-1-en-2-yl)-1,2,14,18-tetramethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (1R,2R,5S,8R,9S,10R,12R,13R,14S,17R,18S,19R)-18-formyl-12,17-dihydroxy-8-(3-hydroxyprop-1-en-2-yl)-1,2,14,18-tetramethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])C(=C([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2(C(=O)O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@](C([H])=O)(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@@]12[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H76O20/c1-20(16-49)22-7-12-48(14-13-46(5)23(29(22)48)15-24(52)39-44(3)10-9-28(53)45(4,19-51)27(44)8-11-47(39,46)6)43(62)68-42-36(60)33(57)31(55)26(66-42)18-63-40-37(61)34(58)38(25(17-50)65-40)67-41-35(59)32(56)30(54)21(2)64-41/h19,21-42,49-50,52-61H,1,7-18H2,2-6H3/t21-,22-,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41-,42-,44-,45-,46+,47+,48-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MOBKVOVRERSFBK-KJRIBHMSSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 44235614 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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