Showing NP-Card for 3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-xylopyranosyl]-6-O-beta-D-gluco+ (NP0039257)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 21:44:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:12:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0039257 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-xylopyranosyl]-6-O-beta-D-gluco+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-xylopyranosyl]-6-O-beta-D-gluco+ is found in Astragalus wiedemannianus. 3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-xylopyranosyl]-6-O-beta-D-gluco+ was first documented in 2010 (Polat, E.,et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0039257 (3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-xylopyranosyl]-6-O-beta-D-gluco+)
Mrv1652306202123443D
172180 0 0 0 0 999 V2000
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M END
3D MOL for NP0039257 (3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-xylopyranosyl]-6-O-beta-D-gluco+)
RDKit 3D
172180 0 0 0 0 0 0 0 0999 V2000
-3.4644 -3.8352 4.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.6962 5.3796 -1.6018 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7561 5.8997 -0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9314 7.3938 -1.0882 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9138 7.6077 -2.1136 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6183 8.0308 -1.5660 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6503 9.4516 -1.3450 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4302 7.3883 -0.8517 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2203 8.0041 -1.3273 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6718 8.9519 -0.3986 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6489 8.2884 0.3376 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9361 9.1310 1.2555 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7967 9.4620 2.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3302 10.3649 0.5541 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7954 9.9636 -0.2417 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3377 11.0967 -0.3372 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2592 11.8537 0.4642 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1272 10.1330 -1.2257 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2020 10.8805 -1.8388 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0380 2.8381 -0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2278 1.5664 -0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3262 1.2413 0.2858 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7128 0.2113 1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6378 -0.1402 0.2846 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0332 -1.2574 -0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5324 -2.6542 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3304 -2.6314 0.7433 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8679 -2.5526 2.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6631 -3.8413 0.6623 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2740 -5.2267 1.2671 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0687 -5.7418 0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3797 -6.2683 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3621 -7.4994 1.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4692 -8.5118 1.4909 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5986 -8.4434 2.3938 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3570 -7.2325 2.3346 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8277 -6.9581 1.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9377 -7.7693 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1754 -7.4876 1.4978 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7872 -8.7384 1.8932 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4971 -9.3764 0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0765 -10.6490 1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6377 -8.9731 -0.2211 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7803 -6.7079 2.7613 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.1410 -10.8277 1.2812 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0157 -4.8199 4.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0218 0.1648 1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5564 1.2107 0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0227 6.5764 -3.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2168 7.0773 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4566 4.3847 -3.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6084 2.0917 -3.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1516 2.1452 1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7514 4.6871 2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8337 5.2313 0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0274 5.7898 1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8817 4.4192 2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6870 3.3493 3.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9531 2.6813 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4755 4.2681 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7167 5.6969 -2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6665 5.3434 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5284 5.7256 0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3206 7.9000 -0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7264 6.9758 -2.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5007 7.9151 -2.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5129 9.7537 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5166 7.5229 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4568 9.3162 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1048 8.5112 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6764 10.0586 2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2174 10.0093 3.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1703 8.5388 2.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0603 11.0527 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5489 9.1515 -0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8189 11.8227 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9298 12.1723 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4897 9.7576 -2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9585 10.2606 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5652 3.0664 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8291 2.6740 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6141 1.6674 -1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9308 0.7492 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6946 -0.2454 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4256 0.3630 2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1223 -1.3199 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6622 -1.0153 -1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2884 -3.2270 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3773 -3.1801 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4609 -1.6643 2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0731 -2.5571 2.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5188 -3.4018 2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8384 -4.0411 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1904 -5.1377 2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0847 -5.7420 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2741 -6.7626 1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9040 -5.1369 1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3642 -5.8014 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2718 -11.3198 1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6408 -6.4386 3.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6887 -8.3527 3.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0369 -6.5420 5.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3673 -10.0477 -0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7620 -11.3900 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5399 -9.8669 3.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1963 -10.2431 3.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8404 -10.4682 1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
18 19 1 0
20 21 1 0
30 37 1 0
37 35 1 0
35 33 1 0
33 32 1 0
32 31 1 0
31 30 1 0
33 34 1 0
35 36 1 0
37 38 1 0
22 23 1 0
30 29 1 0
13 12 1 0
75 73 1 0
16 17 1 0
63 62 1 0
62 61 1 0
61 59 1 0
70 71 1 0
51 50 1 6
53 54 1 6
73 68 1 0
54 55 1 0
9 7 1 0
56 7 1 0
70 72 2 0
68 67 1 0
7 6 1 0
6 5 1 0
58 56 1 0
9 53 1 0
67 66 1 0
66 65 1 0
68 69 1 0
73 74 1 0
75 76 1 0
9 10 1 0
53 51 1 0
51 24 1 0
24 11 1 0
11 10 1 0
65 64 1 0
24 25 1 0
25 28 1 0
65 75 1 0
50 49 1 0
69 70 1 0
51 52 1 0
43 45 1 0
49 28 1 0
58 5 1 0
45 47 1 0
47 39 1 0
28 29 1 0
55 56 1 0
39 40 1 0
40 41 1 0
41 43 1 0
56 57 1 1
58 59 1 0
39 38 1 0
59 60 1 0
5 4 1 0
25 26 1 1
25 27 1 0
53 52 1 0
11 12 1 0
45 46 1 0
7 8 1 6
13 22 1 0
63 77 1 0
77 80 1 6
22 20 1 0
77 78 1 0
20 18 1 0
77 79 1 0
63 64 1 0
18 15 1 0
4 2 1 0
15 14 1 0
2 1 1 0
14 13 1 0
2 3 2 0
15 16 1 0
43 44 1 0
41 42 1 0
47 48 1 0
65155 1 1
68158 1 6
73162 1 6
74163 1 0
75164 1 1
76165 1 0
67156 1 0
67157 1 0
71159 1 0
71160 1 0
71161 1 0
19100 1 0
13 94 1 6
18 99 1 6
20101 1 6
21102 1 0
22103 1 1
23104 1 0
16 96 1 0
16 97 1 0
15 95 1 1
17 98 1 0
80172 1 0
44127 1 0
48131 1 0
43126 1 1
39121 1 1
42123 1 0
42124 1 0
42125 1 0
41122 1 1
47130 1 6
45128 1 6
46129 1 0
30113 1 6
33116 1 1
34117 1 0
35118 1 6
36119 1 0
37120 1 1
32114 1 0
32115 1 0
63154 1 6
62152 1 0
62153 1 0
61150 1 0
61151 1 0
59146 1 1
50134 1 0
50135 1 0
54138 1 0
54139 1 0
6 85 1 0
6 86 1 0
9 90 1 1
24105 1 1
11 93 1 1
10 91 1 0
10 92 1 0
49132 1 0
49133 1 0
52136 1 0
52137 1 0
28112 1 6
58145 1 6
5 84 1 6
55140 1 0
55141 1 0
57142 1 0
57143 1 0
57144 1 0
60147 1 0
60148 1 0
60149 1 0
26106 1 0
26107 1 0
26108 1 0
27109 1 0
27110 1 0
27111 1 0
8 87 1 0
8 88 1 0
8 89 1 0
78166 1 0
78167 1 0
78168 1 0
79169 1 0
79170 1 0
79171 1 0
1 81 1 0
1 82 1 0
1 83 1 0
M END
3D SDF for NP0039257 (3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-xylopyranosyl]-6-O-beta-D-gluco+)
Mrv1652306202123443D
172180 0 0 0 0 999 V2000
-3.4644 -3.8352 4.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4485 -3.4865 3.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4177 -3.0847 2.4834 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1925 -3.6494 2.6132 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9900 -3.2279 1.2536 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8261 -1.6860 1.2291 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6010 -1.4283 0.3343 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1346 -1.5151 -1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1247 -0.0590 0.6066 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4941 1.1252 -0.1847 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1711 2.5103 0.0158 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4315 3.0894 -1.2703 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7315 3.6551 -1.8953 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9732 4.9492 -1.3465 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7489 5.8468 -2.1681 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8313 6.9618 -2.6912 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3063 7.7100 -1.5933 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5261 5.1522 -3.2997 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5360 4.3117 -2.7123 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6212 4.2669 -4.1688 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1510 5.0131 -5.3013 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4118 3.7331 -3.3944 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0228 2.4581 -3.9306 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4852 2.4110 0.8259 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3348 3.7113 1.0062 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4338 4.9209 1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2706 3.5277 2.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1642 4.0249 -0.2714 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9744 5.1793 -0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4122 5.8722 -1.1832 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6962 5.3796 -1.6018 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7561 5.8997 -0.7974 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9314 7.3938 -1.0882 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9138 7.6077 -2.1136 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6183 8.0308 -1.5660 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6503 9.4516 -1.3450 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4302 7.3883 -0.8517 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2203 8.0041 -1.3273 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6718 8.9519 -0.3986 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6489 8.2884 0.3376 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9361 9.1310 1.2555 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7967 9.4620 2.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3302 10.3649 0.5541 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7954 9.9636 -0.2417 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3377 11.0967 -0.3372 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2592 11.8537 0.4642 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1272 10.1330 -1.2257 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2020 10.8805 -1.8388 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0380 2.8381 -0.6836 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2278 1.5664 -0.8842 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3262 1.2413 0.2858 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7128 0.2113 1.3062 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6378 -0.1402 0.2846 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0332 -1.2574 -0.6686 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5324 -2.6542 -0.2294 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3304 -2.6314 0.7433 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8679 -2.5526 2.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6631 -3.8413 0.6623 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2740 -5.2267 1.2671 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0687 -5.7418 0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3797 -6.2683 0.9394 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3621 -7.4994 1.8633 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4692 -8.5118 1.4909 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5986 -8.4434 2.3938 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3570 -7.2325 2.3346 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8277 -6.9581 1.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9377 -7.7693 0.6310 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1754 -7.4876 1.4978 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7872 -8.7384 1.8932 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4971 -9.3764 0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0765 -10.6490 1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6377 -8.9731 -0.2211 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7803 -6.7079 2.7613 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8172 -6.7197 3.7577 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5125 -7.3140 3.3621 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1850 -6.6091 4.5734 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9909 -9.9977 1.5399 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9712 -10.3143 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4514 -10.4102 2.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1410 -10.8277 1.2812 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0157 -4.8199 4.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4986 -3.8670 4.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9183 -3.0758 5.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8345 -3.5457 0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6780 -1.2894 2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6229 -2.4639 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9075 -0.7586 -1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3576 -1.3713 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0218 0.1648 1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5564 1.2107 0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4513 0.9000 -1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5224 3.1597 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5935 3.0015 -1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4654 6.3003 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0227 6.5764 -3.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3856 7.6571 -3.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2168 7.0773 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0465 5.8927 -3.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1707 4.8915 -2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2070 3.4322 -4.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6540 4.3746 -5.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4566 4.3847 -3.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6084 2.0917 -3.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1516 2.1452 1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7514 4.6871 2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8337 5.2313 0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0274 5.7898 1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8817 4.4192 2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6870 3.3493 3.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9531 2.6813 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4755 4.2681 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7167 5.6969 -2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6665 5.3434 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5284 5.7256 0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3206 7.9000 -0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7264 6.9758 -2.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5007 7.9151 -2.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5129 9.7537 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5166 7.5229 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4568 9.3162 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1048 8.5112 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6764 10.0586 2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2174 10.0093 3.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1703 8.5388 2.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0603 11.0527 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5489 9.1515 -0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8189 11.8227 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9298 12.1723 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4897 9.7576 -2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9585 10.2606 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5652 3.0664 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8291 2.6740 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6141 1.6674 -1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9308 0.7492 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6946 -0.2454 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4256 0.3630 2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1223 -1.3199 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6622 -1.0153 -1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2884 -3.2270 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3773 -3.1801 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4609 -1.6643 2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0731 -2.5571 2.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5188 -3.4018 2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8384 -4.0411 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1904 -5.1377 2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0847 -5.7420 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2741 -6.7626 1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9040 -5.1369 1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3642 -5.8014 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2705 -6.5955 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4769 -7.1764 2.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3780 -7.9660 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8428 -8.3290 0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7050 -6.4061 2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1667 -7.5359 -0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6435 -8.8254 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9191 -6.8936 0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6578 -11.1406 0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2718 -11.3198 1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7414 -10.4295 2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5983 -5.6533 2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6408 -6.4386 3.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6887 -8.3527 3.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0369 -6.5420 5.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3673 -10.0477 -0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7620 -11.3900 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0227 -9.7899 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2257 -11.4829 2.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5399 -9.8669 3.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1963 -10.2431 3.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8404 -10.4682 1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
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33 32 1 0 0 0 0
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31 30 1 0 0 0 0
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35 36 1 0 0 0 0
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22 23 1 0 0 0 0
30 29 1 0 0 0 0
13 12 1 0 0 0 0
75 73 1 0 0 0 0
16 17 1 0 0 0 0
63 62 1 0 0 0 0
62 61 1 0 0 0 0
61 59 1 0 0 0 0
70 71 1 0 0 0 0
51 50 1 6 0 0 0
53 54 1 6 0 0 0
73 68 1 0 0 0 0
54 55 1 0 0 0 0
9 7 1 0 0 0 0
56 7 1 0 0 0 0
70 72 2 0 0 0 0
68 67 1 0 0 0 0
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6 5 1 0 0 0 0
58 56 1 0 0 0 0
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66 65 1 0 0 0 0
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50 49 1 0 0 0 0
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43 45 1 0 0 0 0
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58 5 1 0 0 0 0
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28 29 1 0 0 0 0
55 56 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 43 1 0 0 0 0
56 57 1 1 0 0 0
58 59 1 0 0 0 0
39 38 1 0 0 0 0
59 60 1 0 0 0 0
5 4 1 0 0 0 0
25 26 1 1 0 0 0
25 27 1 0 0 0 0
53 52 1 0 0 0 0
11 12 1 0 0 0 0
45 46 1 0 0 0 0
7 8 1 6 0 0 0
13 22 1 0 0 0 0
63 77 1 0 0 0 0
77 80 1 6 0 0 0
22 20 1 0 0 0 0
77 78 1 0 0 0 0
20 18 1 0 0 0 0
77 79 1 0 0 0 0
63 64 1 0 0 0 0
18 15 1 0 0 0 0
4 2 1 0 0 0 0
15 14 1 0 0 0 0
2 1 1 0 0 0 0
14 13 1 0 0 0 0
2 3 2 0 0 0 0
15 16 1 0 0 0 0
43 44 1 0 0 0 0
41 42 1 0 0 0 0
47 48 1 0 0 0 0
65155 1 1 0 0 0
68158 1 6 0 0 0
73162 1 6 0 0 0
74163 1 0 0 0 0
75164 1 1 0 0 0
76165 1 0 0 0 0
67156 1 0 0 0 0
67157 1 0 0 0 0
71159 1 0 0 0 0
71160 1 0 0 0 0
71161 1 0 0 0 0
19100 1 0 0 0 0
13 94 1 6 0 0 0
18 99 1 6 0 0 0
20101 1 6 0 0 0
21102 1 0 0 0 0
22103 1 1 0 0 0
23104 1 0 0 0 0
16 96 1 0 0 0 0
16 97 1 0 0 0 0
15 95 1 1 0 0 0
17 98 1 0 0 0 0
80172 1 0 0 0 0
44127 1 0 0 0 0
48131 1 0 0 0 0
43126 1 1 0 0 0
39121 1 1 0 0 0
42123 1 0 0 0 0
42124 1 0 0 0 0
42125 1 0 0 0 0
41122 1 1 0 0 0
47130 1 6 0 0 0
45128 1 6 0 0 0
46129 1 0 0 0 0
30113 1 6 0 0 0
33116 1 1 0 0 0
34117 1 0 0 0 0
35118 1 6 0 0 0
36119 1 0 0 0 0
37120 1 1 0 0 0
32114 1 0 0 0 0
32115 1 0 0 0 0
63154 1 6 0 0 0
62152 1 0 0 0 0
62153 1 0 0 0 0
61150 1 0 0 0 0
61151 1 0 0 0 0
59146 1 1 0 0 0
50134 1 0 0 0 0
50135 1 0 0 0 0
54138 1 0 0 0 0
54139 1 0 0 0 0
6 85 1 0 0 0 0
6 86 1 0 0 0 0
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24105 1 1 0 0 0
11 93 1 1 0 0 0
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10 92 1 0 0 0 0
49132 1 0 0 0 0
49133 1 0 0 0 0
52136 1 0 0 0 0
52137 1 0 0 0 0
28112 1 6 0 0 0
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55141 1 0 0 0 0
57142 1 0 0 0 0
57143 1 0 0 0 0
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60148 1 0 0 0 0
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27110 1 0 0 0 0
27111 1 0 0 0 0
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79169 1 0 0 0 0
79170 1 0 0 0 0
79171 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
M END
> <DATABASE_ID>
NP0039257
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[C@@]44C([H])([H])C([H])([H])[C@]([H])(O[C@]5([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([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(C([H])([H])[H])(C([H])([H])[H])[C@@]24[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]4([H])OC([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]4([H])O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]32C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C56H92O24/c1-23(11-12-34(52(7,8)70)79-47-42(67)39(64)31(21-72-47)75-26(4)59)35-29(74-25(3)58)18-54(10)32-17-28(76-49-44(69)41(66)38(63)30(19-57)77-49)46-51(5,6)33(13-14-56(46)22-55(32,56)16-15-53(35,54)9)78-50-45(37(62)27(60)20-71-50)80-48-43(68)40(65)36(61)24(2)73-48/h23-24,27-50,57,60-70H,11-22H2,1-10H3/t23-,24+,27-,28+,29+,30+,31-,32+,33+,34+,35+,36+,37+,38+,39-,40-,41-,42+,43-,44+,45-,46-,47-,48+,49+,50+,53-,54+,55+,56-/m1/s1
> <INCHI_KEY>
GRBYXRPTPPGINR-IDCKPJDPSA-N
> <FORMULA>
C56H92O24
> <MOLECULAR_WEIGHT>
1149.328
> <EXACT_MASS>
1148.597853842
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
172
> <JCHEM_AVERAGE_POLARIZABILITY>
122.12537175685173
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-{[(2R,3S,4S,5R)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-6-hydroxy-6-methylheptan-2-yl]-6-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-7,7,12,16-tetramethyl-9-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-14-yl acetate
> <ALOGPS_LOGP>
-0.00
> <JCHEM_LOGP>
-1.1038179366666656
> <ALOGPS_LOGS>
-3.41
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.188294459592427
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751548209524357
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775345966762
> <JCHEM_POLAR_SURFACE_AREA>
369.20000000000005
> <JCHEM_REFRACTIVITY>
272.05330000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.49e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-{[(2R,3S,4S,5R)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-6-hydroxy-6-methylheptan-2-yl]-6-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-7,7,12,16-tetramethyl-9-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-14-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0039257 (3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-xylopyranosyl]-6-O-beta-D-gluco+)
RDKit 3D
172180 0 0 0 0 0 0 0 0999 V2000
-3.4644 -3.8352 4.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4485 -3.4865 3.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1925 -3.6494 2.6132 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.1247 -0.0590 0.6066 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4941 1.1252 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1711 2.5103 0.0158 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.4852 2.4110 0.8259 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3348 3.7113 1.0062 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4338 4.9209 1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2706 3.5277 2.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1642 4.0249 -0.2714 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9744 5.1793 -0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4122 5.8722 -1.1832 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6962 5.3796 -1.6018 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7561 5.8997 -0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9314 7.3938 -1.0882 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9138 7.6077 -2.1136 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6183 8.0308 -1.5660 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6503 9.4516 -1.3450 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4302 7.3883 -0.8517 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2203 8.0041 -1.3273 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6718 8.9519 -0.3986 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6489 8.2884 0.3376 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9361 9.1310 1.2555 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7967 9.4620 2.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3302 10.3649 0.5541 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7954 9.9636 -0.2417 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3377 11.0967 -0.3372 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2592 11.8537 0.4642 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1272 10.1330 -1.2257 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2020 10.8805 -1.8388 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0380 2.8381 -0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2278 1.5664 -0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3262 1.2413 0.2858 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7128 0.2113 1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6378 -0.1402 0.2846 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0332 -1.2574 -0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5324 -2.6542 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3304 -2.6314 0.7433 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8679 -2.5526 2.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6631 -3.8413 0.6623 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2740 -5.2267 1.2671 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0687 -5.7418 0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3797 -6.2683 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3621 -7.4994 1.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8277 -6.9581 1.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9377 -7.7693 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1754 -7.4876 1.4978 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7872 -8.7384 1.8932 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4971 -9.3764 0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0765 -10.6490 1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6377 -8.9731 -0.2211 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7803 -6.7079 2.7613 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8172 -6.7197 3.7577 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5125 -7.3140 3.3621 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1850 -6.6091 4.5734 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9909 -9.9977 1.5399 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9712 -10.3143 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4514 -10.4102 2.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0157 -4.8199 4.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0218 0.1648 1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0274 5.7898 1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1048 8.5112 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6764 10.0586 2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2174 10.0093 3.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.8291 2.6740 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6141 1.6674 -1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9308 0.7492 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6946 -0.2454 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4256 0.3630 2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1223 -1.3199 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6622 -1.0153 -1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2884 -3.2270 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3773 -3.1801 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4609 -1.6643 2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0731 -2.5571 2.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5188 -3.4018 2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2741 -6.7626 1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8404 -10.4682 1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 83 1 0
M END
PDB for NP0039257 (3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-xylopyranosyl]-6-O-beta-D-gluco+)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 -3.464 -3.835 4.568 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.449 -3.486 3.111 0.00 0.00 C+0 HETATM 3 O UNK 0 -4.418 -3.085 2.483 0.00 0.00 O+0 HETATM 4 O UNK 0 -2.192 -3.649 2.613 0.00 0.00 O+0 HETATM 5 C UNK 0 -1.990 -3.228 1.254 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.826 -1.686 1.229 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.601 -1.428 0.334 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.135 -1.515 -1.138 0.00 0.00 C+0 HETATM 9 C UNK 0 0.125 -0.059 0.607 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.494 1.125 -0.185 0.00 0.00 C+0 HETATM 11 C UNK 0 0.171 2.510 0.016 0.00 0.00 C+0 HETATM 12 O UNK 0 0.432 3.089 -1.270 0.00 0.00 O+0 HETATM 13 C UNK 0 -0.732 3.655 -1.895 0.00 0.00 C+0 HETATM 14 O UNK 0 -0.973 4.949 -1.347 0.00 0.00 O+0 HETATM 15 C UNK 0 -1.749 5.847 -2.168 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.831 6.962 -2.691 0.00 0.00 C+0 HETATM 17 O UNK 0 -0.306 7.710 -1.593 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.526 5.152 -3.300 0.00 0.00 C+0 HETATM 19 O UNK 0 -3.536 4.312 -2.712 0.00 0.00 O+0 HETATM 20 C UNK 0 -1.621 4.267 -4.169 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.151 5.013 -5.301 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.412 3.733 -3.394 0.00 0.00 C+0 HETATM 23 O UNK 0 -0.023 2.458 -3.931 0.00 0.00 O+0 HETATM 24 C UNK 0 1.485 2.411 0.826 0.00 0.00 C+0 HETATM 25 C UNK 0 2.335 3.711 1.006 0.00 0.00 C+0 HETATM 26 C UNK 0 1.434 4.921 1.344 0.00 0.00 C+0 HETATM 27 C UNK 0 3.271 3.528 2.234 0.00 0.00 C+0 HETATM 28 C UNK 0 3.164 4.025 -0.271 0.00 0.00 C+0 HETATM 29 O UNK 0 3.974 5.179 -0.012 0.00 0.00 O+0 HETATM 30 C UNK 0 4.412 5.872 -1.183 0.00 0.00 C+0 HETATM 31 O UNK 0 5.696 5.380 -1.602 0.00 0.00 O+0 HETATM 32 C UNK 0 6.756 5.900 -0.797 0.00 0.00 C+0 HETATM 33 C UNK 0 6.931 7.394 -1.088 0.00 0.00 C+0 HETATM 34 O UNK 0 7.914 7.608 -2.114 0.00 0.00 O+0 HETATM 35 C UNK 0 5.618 8.031 -1.566 0.00 0.00 C+0 HETATM 36 O UNK 0 5.650 9.452 -1.345 0.00 0.00 O+0 HETATM 37 C UNK 0 4.430 7.388 -0.852 0.00 0.00 C+0 HETATM 38 O UNK 0 3.220 8.004 -1.327 0.00 0.00 O+0 HETATM 39 C UNK 0 2.672 8.952 -0.399 0.00 0.00 C+0 HETATM 40 O UNK 0 1.649 8.288 0.338 0.00 0.00 O+0 HETATM 41 C UNK 0 0.936 9.131 1.256 0.00 0.00 C+0 HETATM 42 C UNK 0 1.797 9.462 2.472 0.00 0.00 C+0 HETATM 43 C UNK 0 0.330 10.365 0.554 0.00 0.00 C+0 HETATM 44 O UNK 0 -0.795 9.964 -0.242 0.00 0.00 O+0 HETATM 45 C UNK 0 1.338 11.097 -0.337 0.00 0.00 C+0 HETATM 46 O UNK 0 2.259 11.854 0.464 0.00 0.00 O+0 HETATM 47 C UNK 0 2.127 10.133 -1.226 0.00 0.00 C+0 HETATM 48 O UNK 0 3.202 10.880 -1.839 0.00 0.00 O+0 HETATM 49 C UNK 0 4.038 2.838 -0.684 0.00 0.00 C+0 HETATM 50 C UNK 0 3.228 1.566 -0.884 0.00 0.00 C+0 HETATM 51 C UNK 0 2.326 1.241 0.286 0.00 0.00 C+0 HETATM 52 C UNK 0 2.713 0.211 1.306 0.00 0.00 C+0 HETATM 53 C UNK 0 1.638 -0.140 0.285 0.00 0.00 C+0 HETATM 54 C UNK 0 2.033 -1.257 -0.669 0.00 0.00 C+0 HETATM 55 C UNK 0 1.532 -2.654 -0.229 0.00 0.00 C+0 HETATM 56 C UNK 0 0.330 -2.631 0.743 0.00 0.00 C+0 HETATM 57 C UNK 0 0.868 -2.553 2.205 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.663 -3.841 0.662 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.274 -5.227 1.267 0.00 0.00 C+0 HETATM 60 C UNK 0 1.069 -5.742 0.732 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.380 -6.268 0.939 0.00 0.00 C+0 HETATM 62 C UNK 0 -1.362 -7.499 1.863 0.00 0.00 C+0 HETATM 63 C UNK 0 -2.469 -8.512 1.491 0.00 0.00 C+0 HETATM 64 O UNK 0 -3.599 -8.443 2.394 0.00 0.00 O+0 HETATM 65 C UNK 0 -4.357 -7.232 2.335 0.00 0.00 C+0 HETATM 66 O UNK 0 -4.828 -6.958 1.010 0.00 0.00 O+0 HETATM 67 C UNK 0 -5.938 -7.769 0.631 0.00 0.00 C+0 HETATM 68 C UNK 0 -7.175 -7.488 1.498 0.00 0.00 C+0 HETATM 69 O UNK 0 -7.787 -8.738 1.893 0.00 0.00 O+0 HETATM 70 C UNK 0 -8.497 -9.376 0.924 0.00 0.00 C+0 HETATM 71 C UNK 0 -9.076 -10.649 1.459 0.00 0.00 C+0 HETATM 72 O UNK 0 -8.638 -8.973 -0.221 0.00 0.00 O+0 HETATM 73 C UNK 0 -6.780 -6.708 2.761 0.00 0.00 C+0 HETATM 74 O UNK 0 -7.817 -6.720 3.758 0.00 0.00 O+0 HETATM 75 C UNK 0 -5.513 -7.314 3.362 0.00 0.00 C+0 HETATM 76 O UNK 0 -5.185 -6.609 4.573 0.00 0.00 O+0 HETATM 77 C UNK 0 -1.991 -9.998 1.540 0.00 0.00 C+0 HETATM 78 C UNK 0 -0.971 -10.314 0.444 0.00 0.00 C+0 HETATM 79 C UNK 0 -1.451 -10.410 2.914 0.00 0.00 C+0 HETATM 80 O UNK 0 -3.141 -10.828 1.281 0.00 0.00 O+0 HETATM 81 H UNK 0 -3.016 -4.820 4.721 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.499 -3.867 4.922 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.918 -3.076 5.133 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.834 -3.546 0.629 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.678 -1.289 2.241 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.734 -1.206 0.845 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.623 -2.464 -1.374 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.908 -0.759 -1.319 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.358 -1.371 -1.889 0.00 0.00 H+0 HETATM 90 H UNK 0 0.022 0.165 1.677 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.556 1.211 0.076 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.451 0.900 -1.257 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.522 3.160 0.565 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.593 3.002 -1.721 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.465 6.300 -1.472 0.00 0.00 H+0 HETATM 96 H UNK 0 0.023 6.576 -3.253 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.386 7.657 -3.329 0.00 0.00 H+0 HETATM 98 H UNK 0 0.217 7.077 -1.054 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.046 5.893 -3.918 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.171 4.891 -2.253 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.207 3.432 -4.574 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.654 4.375 -5.849 0.00 0.00 H+0 HETATM 103 H UNK 0 0.457 4.385 -3.549 0.00 0.00 H+0 HETATM 104 H UNK 0 0.608 2.092 -3.279 0.00 0.00 H+0 HETATM 105 H UNK 0 1.152 2.145 1.841 0.00 0.00 H+0 HETATM 106 H UNK 0 0.751 4.687 2.169 0.00 0.00 H+0 HETATM 107 H UNK 0 0.834 5.231 0.486 0.00 0.00 H+0 HETATM 108 H UNK 0 2.027 5.790 1.650 0.00 0.00 H+0 HETATM 109 H UNK 0 3.882 4.419 2.414 0.00 0.00 H+0 HETATM 110 H UNK 0 2.687 3.349 3.145 0.00 0.00 H+0 HETATM 111 H UNK 0 3.953 2.681 2.118 0.00 0.00 H+0 HETATM 112 H UNK 0 2.475 4.268 -1.087 0.00 0.00 H+0 HETATM 113 H UNK 0 3.717 5.697 -2.013 0.00 0.00 H+0 HETATM 114 H UNK 0 7.667 5.343 -1.042 0.00 0.00 H+0 HETATM 115 H UNK 0 6.528 5.726 0.261 0.00 0.00 H+0 HETATM 116 H UNK 0 7.321 7.900 -0.198 0.00 0.00 H+0 HETATM 117 H UNK 0 7.726 6.976 -2.833 0.00 0.00 H+0 HETATM 118 H UNK 0 5.501 7.915 -2.651 0.00 0.00 H+0 HETATM 119 H UNK 0 6.513 9.754 -1.696 0.00 0.00 H+0 HETATM 120 H UNK 0 4.517 7.523 0.235 0.00 0.00 H+0 HETATM 121 H UNK 0 3.457 9.316 0.275 0.00 0.00 H+0 HETATM 122 H UNK 0 0.105 8.511 1.614 0.00 0.00 H+0 HETATM 123 H UNK 0 2.676 10.059 2.220 0.00 0.00 H+0 HETATM 124 H UNK 0 1.217 10.009 3.222 0.00 0.00 H+0 HETATM 125 H UNK 0 2.170 8.539 2.929 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.060 11.053 1.313 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.549 9.152 -0.742 0.00 0.00 H+0 HETATM 128 H UNK 0 0.819 11.823 -0.975 0.00 0.00 H+0 HETATM 129 H UNK 0 2.930 12.172 -0.177 0.00 0.00 H+0 HETATM 130 H UNK 0 1.490 9.758 -2.034 0.00 0.00 H+0 HETATM 131 H UNK 0 3.958 10.261 -1.930 0.00 0.00 H+0 HETATM 132 H UNK 0 4.565 3.066 -1.617 0.00 0.00 H+0 HETATM 133 H UNK 0 4.829 2.674 0.058 0.00 0.00 H+0 HETATM 134 H UNK 0 2.614 1.667 -1.787 0.00 0.00 H+0 HETATM 135 H UNK 0 3.931 0.749 -1.080 0.00 0.00 H+0 HETATM 136 H UNK 0 3.695 -0.245 1.222 0.00 0.00 H+0 HETATM 137 H UNK 0 2.426 0.363 2.342 0.00 0.00 H+0 HETATM 138 H UNK 0 3.122 -1.320 -0.784 0.00 0.00 H+0 HETATM 139 H UNK 0 1.662 -1.015 -1.670 0.00 0.00 H+0 HETATM 140 H UNK 0 1.288 -3.227 -1.133 0.00 0.00 H+0 HETATM 141 H UNK 0 2.377 -3.180 0.230 0.00 0.00 H+0 HETATM 142 H UNK 0 1.461 -1.664 2.401 0.00 0.00 H+0 HETATM 143 H UNK 0 0.073 -2.557 2.955 0.00 0.00 H+0 HETATM 144 H UNK 0 1.519 -3.402 2.434 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.838 -4.041 -0.403 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.190 -5.138 2.357 0.00 0.00 H+0 HETATM 147 H UNK 0 1.085 -5.742 -0.364 0.00 0.00 H+0 HETATM 148 H UNK 0 1.274 -6.763 1.066 0.00 0.00 H+0 HETATM 149 H UNK 0 1.904 -5.137 1.088 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.364 -5.801 1.001 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.270 -6.596 -0.103 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.477 -7.176 2.905 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.378 -7.966 1.784 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.843 -8.329 0.475 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.705 -6.406 2.628 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.167 -7.536 -0.414 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.644 -8.825 0.659 0.00 0.00 H+0 HETATM 158 H UNK 0 -7.919 -6.894 0.951 0.00 0.00 H+0 HETATM 159 H UNK 0 -9.658 -11.141 0.674 0.00 0.00 H+0 HETATM 160 H UNK 0 -8.272 -11.320 1.770 0.00 0.00 H+0 HETATM 161 H UNK 0 -9.741 -10.430 2.298 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.598 -5.653 2.518 0.00 0.00 H+0 HETATM 163 H UNK 0 -8.641 -6.439 3.320 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.689 -8.353 3.667 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.037 -6.542 5.052 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.367 -10.048 -0.542 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.762 -11.390 0.410 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.023 -9.790 0.589 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.226 -11.483 2.933 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.540 -9.867 3.180 0.00 0.00 H+0 HETATM 171 H UNK 0 -2.196 -10.243 3.700 0.00 0.00 H+0 HETATM 172 H UNK 0 -3.840 -10.468 1.861 0.00 0.00 H+0 CONECT 1 2 81 82 83 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 CONECT 5 6 58 4 84 CONECT 6 7 5 85 86 CONECT 7 9 56 6 8 CONECT 8 7 87 88 89 CONECT 9 7 53 10 90 CONECT 10 9 11 91 92 CONECT 11 24 10 12 93 CONECT 12 13 11 CONECT 13 12 22 14 94 CONECT 14 15 13 CONECT 15 18 14 16 95 CONECT 16 17 15 96 97 CONECT 17 16 98 CONECT 18 19 20 15 99 CONECT 19 18 100 CONECT 20 21 22 18 101 CONECT 21 20 102 CONECT 22 23 13 20 103 CONECT 23 22 104 CONECT 24 51 11 25 105 CONECT 25 24 28 26 27 CONECT 26 25 106 107 108 CONECT 27 25 109 110 111 CONECT 28 25 49 29 112 CONECT 29 30 28 CONECT 30 37 31 29 113 CONECT 31 32 30 CONECT 32 33 31 114 115 CONECT 33 35 32 34 116 CONECT 34 33 117 CONECT 35 37 33 36 118 CONECT 36 35 119 CONECT 37 30 35 38 120 CONECT 38 37 39 CONECT 39 47 40 38 121 CONECT 40 39 41 CONECT 41 40 43 42 122 CONECT 42 41 123 124 125 CONECT 43 45 41 44 126 CONECT 44 43 127 CONECT 45 43 47 46 128 CONECT 46 45 129 CONECT 47 45 39 48 130 CONECT 48 47 131 CONECT 49 50 28 132 133 CONECT 50 51 49 134 135 CONECT 51 50 53 24 52 CONECT 52 51 53 136 137 CONECT 53 54 9 51 52 CONECT 54 53 55 138 139 CONECT 55 54 56 140 141 CONECT 56 7 58 55 57 CONECT 57 56 142 143 144 CONECT 58 56 5 59 145 CONECT 59 61 58 60 146 CONECT 60 59 147 148 149 CONECT 61 62 59 150 151 CONECT 62 63 61 152 153 CONECT 63 62 77 64 154 CONECT 64 65 63 CONECT 65 66 64 75 155 CONECT 66 67 65 CONECT 67 68 66 156 157 CONECT 68 73 67 69 158 CONECT 69 68 70 CONECT 70 71 72 69 CONECT 71 70 159 160 161 CONECT 72 70 CONECT 73 75 68 74 162 CONECT 74 73 163 CONECT 75 73 76 65 164 CONECT 76 75 165 CONECT 77 63 80 78 79 CONECT 78 77 166 167 168 CONECT 79 77 169 170 171 CONECT 80 77 172 CONECT 81 1 CONECT 82 1 CONECT 83 1 CONECT 84 5 CONECT 85 6 CONECT 86 6 CONECT 87 8 CONECT 88 8 CONECT 89 8 CONECT 90 9 CONECT 91 10 CONECT 92 10 CONECT 93 11 CONECT 94 13 CONECT 95 15 CONECT 96 16 CONECT 97 16 CONECT 98 17 CONECT 99 18 CONECT 100 19 CONECT 101 20 CONECT 102 21 CONECT 103 22 CONECT 104 23 CONECT 105 24 CONECT 106 26 CONECT 107 26 CONECT 108 26 CONECT 109 27 CONECT 110 27 CONECT 111 27 CONECT 112 28 CONECT 113 30 CONECT 114 32 CONECT 115 32 CONECT 116 33 CONECT 117 34 CONECT 118 35 CONECT 119 36 CONECT 120 37 CONECT 121 39 CONECT 122 41 CONECT 123 42 CONECT 124 42 CONECT 125 42 CONECT 126 43 CONECT 127 44 CONECT 128 45 CONECT 129 46 CONECT 130 47 CONECT 131 48 CONECT 132 49 CONECT 133 49 CONECT 134 50 CONECT 135 50 CONECT 136 52 CONECT 137 52 CONECT 138 54 CONECT 139 54 CONECT 140 55 CONECT 141 55 CONECT 142 57 CONECT 143 57 CONECT 144 57 CONECT 145 58 CONECT 146 59 CONECT 147 60 CONECT 148 60 CONECT 149 60 CONECT 150 61 CONECT 151 61 CONECT 152 62 CONECT 153 62 CONECT 154 63 CONECT 155 65 CONECT 156 67 CONECT 157 67 CONECT 158 68 CONECT 159 71 CONECT 160 71 CONECT 161 71 CONECT 162 73 CONECT 163 74 CONECT 164 75 CONECT 165 76 CONECT 166 78 CONECT 167 78 CONECT 168 78 CONECT 169 79 CONECT 170 79 CONECT 171 79 CONECT 172 80 MASTER 0 0 0 0 0 0 0 0 172 0 360 0 END 3D PDB for NP0039257 (3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-xylopyranosyl]-6-O-beta-D-gluco+)SMILES for NP0039257 (3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-xylopyranosyl]-6-O-beta-D-gluco+)[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[C@@]44C([H])([H])C([H])([H])[C@]([H])(O[C@]5([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([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(C([H])([H])[H])(C([H])([H])[H])[C@@]24[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]4([H])OC([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]4([H])O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]32C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0039257 (3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-xylopyranosyl]-6-O-beta-D-gluco+)InChI=1S/C56H92O24/c1-23(11-12-34(52(7,8)70)79-47-42(67)39(64)31(21-72-47)75-26(4)59)35-29(74-25(3)58)18-54(10)32-17-28(76-49-44(69)41(66)38(63)30(19-57)77-49)46-51(5,6)33(13-14-56(46)22-55(32,56)16-15-53(35,54)9)78-50-45(37(62)27(60)20-71-50)80-48-43(68)40(65)36(61)24(2)73-48/h23-24,27-50,57,60-70H,11-22H2,1-10H3/t23-,24+,27-,28+,29+,30+,31-,32+,33+,34+,35+,36+,37+,38+,39-,40-,41-,42+,43-,44+,45-,46-,47-,48+,49+,50+,53-,54+,55+,56-/m1/s1 Structure for NP0039257 (3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-xylopyranosyl]-6-O-beta-D-gluco+)
3D Structure for NP0039257 (3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-xylopyranosyl]-6-O-beta-D-gluco+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H92O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1149.3280 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1148.59785 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-{[(2R,3S,4S,5R)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-6-hydroxy-6-methylheptan-2-yl]-6-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-7,7,12,16-tetramethyl-9-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-14-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-{[(2R,3S,4S,5R)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-6-hydroxy-6-methylheptan-2-yl]-6-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-7,7,12,16-tetramethyl-9-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-14-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[C@@]44C([H])([H])C([H])([H])[C@]([H])(O[C@]5([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([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(C([H])([H])[H])(C([H])([H])[H])[C@@]24[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]4([H])OC([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]4([H])O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]32C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H92O24/c1-23(11-12-34(52(7,8)70)79-47-42(67)39(64)31(21-72-47)75-26(4)59)35-29(74-25(3)58)18-54(10)32-17-28(76-49-44(69)41(66)38(63)30(19-57)77-49)46-51(5,6)33(13-14-56(46)22-55(32,56)16-15-53(35,54)9)78-50-45(37(62)27(60)20-71-50)80-48-43(68)40(65)36(61)24(2)73-48/h23-24,27-50,57,60-70H,11-22H2,1-10H3/t23-,24+,27-,28+,29+,30+,31-,32+,33+,34+,35+,36+,37+,38+,39-,40-,41-,42+,43-,44+,45-,46-,47-,48+,49+,50+,53-,54+,55+,56-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GRBYXRPTPPGINR-IDCKPJDPSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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