Showing NP-Card for 3-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-2)-beta-D-gluc+ (NP0033487)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 17:29:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:03:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0033487 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-2)-beta-D-gluc+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-2)-beta-D-gluc+ is found in Astragalus flavescens. 3-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-2)-beta-D-gluc+ was first documented in 2008 (Avunduk,S., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0033487 (3-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-2)-beta-D-gluc+)
Mrv1652306202119293D
163171 0 0 0 0 999 V2000
-8.4069 -4.0114 -2.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0033487 (3-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-2)-beta-D-gluc+)
RDKit 3D
163171 0 0 0 0 0 0 0 0999 V2000
-8.4069 -4.0114 -2.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2004 -2.9783 -3.7170 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5529 -1.7030 -3.7015 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5226 -1.0430 -2.4338 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1877 0.3281 -2.6774 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7581 0.1556 -3.3671 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.6382 5.9454 1.6737 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7200 3.4508 3.6790 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5136 4.4412 4.3473 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5596 2.7441 2.5808 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6650 2.0738 3.2050 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8687 2.8446 3.2316 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7243 2.3749 2.1858 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9774 3.0647 2.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7438 2.7968 3.4467 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0063 1.3902 3.5908 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9119 3.2518 4.6474 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5520 2.8667 5.8740 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5083 2.6423 4.6181 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7051 3.2616 5.6448 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7244 1.7018 1.7739 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3357 0.5016 2.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5967 1.1474 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8176 0.3245 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5368 1.0181 -1.0090 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9778 2.2750 -1.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5316 -2.1987 -4.3378 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.0450 -3.5313 -4.9913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1073 -3.3218 -5.8049 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0008 2.6220 -2.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1765 2.1875 -4.0401 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3897 2.7606 -2.1442 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.7969 2.2100 -2.3692 C 0 0 2 0 0 0 0 0 0 0 0 0
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-9.9026 -1.0489 -1.7313 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9038 -1.9531 -0.6080 O 0 0 0 0 0 0 0 0 0 0 0 0
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-11.5814 -3.1180 -4.3485 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9169 -1.5691 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6767 -3.1939 -2.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2706 -4.1858 -2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2342 -3.6001 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5168 -1.6320 -4.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3843 0.3123 -2.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2981 0.4858 -4.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3449 1.7075 -2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2954 1.1958 -3.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2422 -1.5173 -2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3206 -1.2006 -3.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5041 -0.0594 -3.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4645 -1.5533 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0277 0.2774 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4918 -0.8579 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0062 1.2522 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8205 3.2547 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7558 3.5761 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2250 2.3221 2.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0301 5.3245 4.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5804 4.9495 3.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3265 3.7035 4.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5018 5.1603 1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2378 6.1596 2.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1218 6.3977 2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4537 2.7197 4.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1352 3.9538 4.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9501 3.4925 1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6604 3.9108 3.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5341 2.6686 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8087 4.1351 1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7155 3.3006 3.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3276 0.9131 3.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8377 4.3457 4.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0042 2.0184 5.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5490 1.5740 4.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2552 3.2131 6.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2262 -0.0162 3.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7533 0.8078 3.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7402 -0.2465 2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1021 1.9772 0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4046 0.5203 1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5484 -0.6407 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5272 0.1019 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1360 2.9501 -2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4132 2.0067 -2.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7401 2.8732 -1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5587 -0.4385 -5.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1807 -1.0052 -6.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2024 -4.2984 -4.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3674 -4.1919 -6.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7388 2.4072 -4.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5845 2.2008 -2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9447 3.7138 -2.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2814 2.5242 -3.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0633 2.5165 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1921 4.4612 -1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2048 2.5975 -3.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.1387 -0.0636 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8392 -1.9790 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.9047 -3.6617 -2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3646 -3.9864 -4.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
18 19 1 0
12 13 1 0
10 11 1 0
9 8 1 0
74 75 1 0
15 16 2 0
52 53 1 0
15 17 1 0
22 21 1 0
4 5 1 0
45 52 1 0
52 50 1 0
22 23 1 0
21 60 1 0
60 26 1 0
24 23 1 0
24 26 1 0
50 48 1 0
48 47 1 0
47 46 1 0
46 45 1 0
24 31 1 0
26 27 1 0
27 28 1 0
28 29 1 0
31 29 1 0
48 49 1 0
7 6 1 0
6 70 1 0
31 32 1 0
29 58 1 0
34 33 2 0
33 32 1 0
34 58 1 0
70 68 1 0
68 65 1 0
65 64 1 0
64 7 1 0
34 35 1 0
58 57 1 0
57 56 1 0
56 54 1 0
35 54 1 0
68 69 1 0
70 71 1 0
6 5 1 0
50 51 1 0
76 74 1 0
35 36 1 0
54 43 1 0
43 41 1 0
41 37 1 0
37 36 1 0
21 20 1 0
74 72 1 0
60 62 1 6
72 4 1 0
24 25 1 6
4 3 1 0
29 30 1 6
3 2 1 0
54 55 1 1
43 44 1 0
2 76 1 0
37 38 1 1
60 61 1 0
58 59 1 6
41 42 1 0
19 9 1 0
37 39 1 0
9 10 1 0
62 63 1 0
10 12 1 0
39 40 1 0
12 14 1 0
65 66 1 0
14 18 1 0
66 67 1 0
45 44 1 0
76 77 1 0
2 1 1 0
72 73 1 0
7 8 1 0
14 15 1 0
19 20 1 0
49129 1 0
45125 1 6
48128 1 6
50130 1 1
51131 1 0
52132 1 1
53133 1 0
47126 1 0
47127 1 0
73159 1 0
77163 1 0
76162 1 1
4 82 1 1
1 78 1 0
1 79 1 0
1 80 1 0
2 81 1 6
72158 1 1
74160 1 6
75161 1 0
7 84 1 6
68154 1 1
69155 1 0
70156 1 6
71157 1 0
6 83 1 1
65150 1 6
19 92 1 1
12 88 1 6
13 89 1 0
10 86 1 1
11 87 1 0
9 85 1 6
14 90 1 1
17 91 1 0
22 94 1 0
22 95 1 0
21 93 1 1
23 96 1 0
23 97 1 0
26101 1 6
27102 1 0
27103 1 0
28104 1 0
28105 1 0
31109 1 1
33112 1 0
32110 1 0
32111 1 0
57139 1 0
57140 1 0
56137 1 0
56138 1 0
35113 1 6
43124 1 6
41122 1 1
36114 1 0
36115 1 0
62147 1 0
62148 1 0
25 98 1 0
25 99 1 0
25100 1 0
30106 1 0
30107 1 0
30108 1 0
55134 1 0
55135 1 0
55136 1 0
38116 1 0
38117 1 0
38118 1 0
61144 1 0
61145 1 0
61146 1 0
59141 1 0
59142 1 0
59143 1 0
42123 1 0
39119 1 0
39120 1 0
63149 1 0
40121 1 0
66151 1 0
66152 1 0
67153 1 0
M END
3D SDF for NP0033487 (3-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-2)-beta-D-gluc+)
Mrv1652306202119293D
163171 0 0 0 0 999 V2000
-8.4069 -4.0114 -2.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2004 -2.9783 -3.7170 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5529 -1.7030 -3.7015 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5226 -1.0430 -2.4338 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1877 0.3281 -2.6774 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8246 0.6743 -2.3671 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7581 0.1556 -3.3671 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6412 -1.2664 -3.2542 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7563 -1.8228 -4.2552 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5577 -2.1911 -5.5115 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6525 -1.0584 -6.3932 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8987 -3.3483 -6.2619 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6694 -3.6118 -7.4504 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8350 -4.5876 -5.3525 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6847 -5.5073 -5.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8903 -6.1010 -5.0670 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6460 -5.7035 -7.1192 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8096 -4.2651 -3.9612 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0696 -3.0765 -3.6590 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7367 -3.2176 -4.1556 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7531 -2.4751 -3.4204 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3431 -3.2581 -2.1732 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3526 -2.4507 -1.3509 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9590 -2.0326 -2.0857 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8314 -3.3169 -2.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6404 -1.4719 -3.5347 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4941 0.0616 -3.4667 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7296 0.8169 -2.9346 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6943 0.0212 -2.0010 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7345 -0.7328 -2.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7955 -0.9721 -1.1864 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8858 -0.1667 -0.2163 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5471 0.9345 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7434 1.4603 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4756 2.4217 1.1776 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6290 3.0872 2.2872 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4308 4.1164 3.1286 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5424 4.5509 4.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7849 5.3820 2.3038 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6382 5.9454 1.6737 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7200 3.4508 3.6790 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5136 4.4412 4.3473 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5596 2.7441 2.5808 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6650 2.0738 3.2050 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8687 2.8446 3.2316 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7243 2.3749 2.1858 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9774 3.0647 2.1531 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7438 2.7968 3.4467 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0063 1.3902 3.5908 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9119 3.2518 4.6474 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5520 2.8667 5.8740 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5083 2.6423 4.6181 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7051 3.2616 5.6448 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7244 1.7018 1.7739 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3357 0.5016 2.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5967 1.1474 0.6123 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8176 0.3245 -0.4335 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5368 1.0181 -1.0090 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9778 2.2750 -1.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5316 -2.1987 -4.3378 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0186 -1.3280 -5.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0450 -3.5313 -4.9913 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1073 -3.3218 -5.8049 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4806 0.7141 -3.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4419 2.1428 -3.1729 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0008 2.6220 -2.9562 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1765 2.1875 -4.0401 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3897 2.7606 -2.1442 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4240 4.1858 -2.2459 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7969 2.2100 -2.3692 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6593 2.7302 -1.3393 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9026 -1.0489 -1.7313 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9038 -1.9531 -0.6080 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9895 -1.4937 -2.7023 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.2507 -1.5492 -2.0095 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6698 -2.8853 -3.2587 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.5814 -3.1180 -4.3485 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8189 -5.0150 -3.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4109 -3.7966 -1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3610 -4.0149 -3.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1750 -3.3021 -4.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7739 -1.5177 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6040 0.3209 -1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0450 0.4212 -4.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9883 -1.0850 -4.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5895 -2.4522 -5.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0347 -1.4166 -7.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9049 -3.0395 -6.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1845 -4.3072 -7.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7401 -5.1917 -5.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8999 -6.3346 -7.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0625 -3.0055 -2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1832 -1.5118 -3.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2211 -3.4633 -1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9559 -4.2494 -2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1069 -3.0081 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9169 -1.5691 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6767 -3.1939 -2.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2706 -4.1858 -2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2342 -3.6001 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5168 -1.6320 -4.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3843 0.3123 -2.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2981 0.4858 -4.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3449 1.7075 -2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2954 1.1958 -3.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2422 -1.5173 -2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3206 -1.2006 -3.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5041 -0.0594 -3.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4645 -1.5533 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0277 0.2774 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4918 -0.8579 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0062 1.2522 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8205 3.2547 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7558 3.5761 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2250 2.3221 2.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0301 5.3245 4.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5804 4.9495 3.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3265 3.7035 4.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5018 5.1603 1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2378 6.1596 2.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1218 6.3977 2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4537 2.7197 4.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1352 3.9538 4.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9501 3.4925 1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6604 3.9108 3.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5341 2.6686 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8087 4.1351 1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7155 3.3006 3.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3276 0.9131 3.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8377 4.3457 4.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0042 2.0184 5.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5490 1.5740 4.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2552 3.2131 6.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2262 -0.0162 3.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7533 0.8078 3.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7402 -0.2465 2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1021 1.9772 0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4046 0.5203 1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5484 -0.6407 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5272 0.1019 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1360 2.9501 -2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4132 2.0067 -2.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7401 2.8732 -1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5587 -0.4385 -5.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1807 -1.0052 -6.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7105 -1.8801 -6.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8204 -3.9562 -5.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2024 -4.2984 -4.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3674 -4.1919 -6.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7388 2.4072 -4.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5845 2.2008 -2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9447 3.7138 -2.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5164 2.2794 -1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1387 -0.0636 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8392 -1.9790 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1033 -0.7635 -3.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.9047 -3.6617 -2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3646 -3.9864 -4.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
18 19 1 0 0 0 0
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74 75 1 0 0 0 0
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15 17 1 0 0 0 0
22 21 1 0 0 0 0
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21 60 1 0 0 0 0
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48 49 1 0 0 0 0
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56 54 1 0 0 0 0
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70 71 1 0 0 0 0
6 5 1 0 0 0 0
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76 74 1 0 0 0 0
35 36 1 0 0 0 0
54 43 1 0 0 0 0
43 41 1 0 0 0 0
41 37 1 0 0 0 0
37 36 1 0 0 0 0
21 20 1 0 0 0 0
74 72 1 0 0 0 0
60 62 1 6 0 0 0
72 4 1 0 0 0 0
24 25 1 6 0 0 0
4 3 1 0 0 0 0
29 30 1 6 0 0 0
3 2 1 0 0 0 0
54 55 1 1 0 0 0
43 44 1 0 0 0 0
2 76 1 0 0 0 0
37 38 1 1 0 0 0
60 61 1 0 0 0 0
58 59 1 6 0 0 0
41 42 1 0 0 0 0
19 9 1 0 0 0 0
37 39 1 0 0 0 0
9 10 1 0 0 0 0
62 63 1 0 0 0 0
10 12 1 0 0 0 0
39 40 1 0 0 0 0
12 14 1 0 0 0 0
65 66 1 0 0 0 0
14 18 1 0 0 0 0
66 67 1 0 0 0 0
45 44 1 0 0 0 0
76 77 1 0 0 0 0
2 1 1 0 0 0 0
72 73 1 0 0 0 0
7 8 1 0 0 0 0
14 15 1 0 0 0 0
19 20 1 0 0 0 0
49129 1 0 0 0 0
45125 1 6 0 0 0
48128 1 6 0 0 0
50130 1 1 0 0 0
51131 1 0 0 0 0
52132 1 1 0 0 0
53133 1 0 0 0 0
47126 1 0 0 0 0
47127 1 0 0 0 0
73159 1 0 0 0 0
77163 1 0 0 0 0
76162 1 1 0 0 0
4 82 1 1 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
2 81 1 6 0 0 0
72158 1 1 0 0 0
74160 1 6 0 0 0
75161 1 0 0 0 0
7 84 1 6 0 0 0
68154 1 1 0 0 0
69155 1 0 0 0 0
70156 1 6 0 0 0
71157 1 0 0 0 0
6 83 1 1 0 0 0
65150 1 6 0 0 0
19 92 1 1 0 0 0
12 88 1 6 0 0 0
13 89 1 0 0 0 0
10 86 1 1 0 0 0
11 87 1 0 0 0 0
9 85 1 6 0 0 0
14 90 1 1 0 0 0
17 91 1 0 0 0 0
22 94 1 0 0 0 0
22 95 1 0 0 0 0
21 93 1 1 0 0 0
23 96 1 0 0 0 0
23 97 1 0 0 0 0
26101 1 6 0 0 0
27102 1 0 0 0 0
27103 1 0 0 0 0
28104 1 0 0 0 0
28105 1 0 0 0 0
31109 1 1 0 0 0
33112 1 0 0 0 0
32110 1 0 0 0 0
32111 1 0 0 0 0
57139 1 0 0 0 0
57140 1 0 0 0 0
56137 1 0 0 0 0
56138 1 0 0 0 0
35113 1 6 0 0 0
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55136 1 0 0 0 0
38116 1 0 0 0 0
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38118 1 0 0 0 0
61144 1 0 0 0 0
61145 1 0 0 0 0
61146 1 0 0 0 0
59141 1 0 0 0 0
59142 1 0 0 0 0
59143 1 0 0 0 0
42123 1 0 0 0 0
39119 1 0 0 0 0
39120 1 0 0 0 0
63149 1 0 0 0 0
40121 1 0 0 0 0
66151 1 0 0 0 0
66152 1 0 0 0 0
67153 1 0 0 0 0
M END
> <DATABASE_ID>
NP0033487
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C3[C@@]5([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[C@]6([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H86O24/c1-21-29(58)32(61)37(66)45(71-21)75-39-33(62)31(60)25(17-54)72-46(39)76-40-35(64)34(63)38(43(68)69)74-47(40)73-28-11-12-50(4)26(51(28,5)20-56)10-13-53(7)27(50)9-8-22-23-16-48(2,19-55)41(67)42(49(23,3)14-15-52(22,53)6)77-44-36(65)30(59)24(57)18-70-44/h8,21,23-42,44-47,54-67H,9-20H2,1-7H3,(H,68,69)/t21-,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+,49+,50-,51+,52+,53+/m0/s1
> <INCHI_KEY>
QZUBXTQFBPEAFH-GTLPOWHESA-N
> <FORMULA>
C53H86O24
> <MOLECULAR_WEIGHT>
1107.247
> <EXACT_MASS>
1106.550903649
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
163
> <JCHEM_AVERAGE_POLARIZABILITY>
115.97015239753712
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aS,6aR,6bS,8aR,9S,10S,11R,12aR,14aS,14bR)-10-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
-0.11
> <JCHEM_LOGP>
-2.3940318289999993
> <ALOGPS_LOGS>
-2.76
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.910935339609479
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3178957721933817
> <JCHEM_PKA_STRONGEST_BASIC>
-3.676506702989604
> <JCHEM_POLAR_SURFACE_AREA>
394.36000000000007
> <JCHEM_REFRACTIVITY>
260.19410000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.94e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aS,6aR,6bS,8aR,9S,10S,11R,12aR,14aS,14bR)-10-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0033487 (3-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-2)-beta-D-gluc+)
RDKit 3D
163171 0 0 0 0 0 0 0 0999 V2000
-8.4069 -4.0114 -2.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2004 -2.9783 -3.7170 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.1877 0.3281 -2.6774 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8246 0.6743 -2.3671 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7581 0.1556 -3.3671 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6412 -1.2664 -3.2542 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.4941 0.0616 -3.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7296 0.8169 -2.9346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6943 0.0212 -2.0010 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7345 -0.7328 -2.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7955 -0.9721 -1.1864 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8858 -0.1667 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5471 0.9345 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7434 1.4603 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4756 2.4217 1.1776 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6290 3.0872 2.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4308 4.1164 3.1286 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5424 4.5509 4.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7849 5.3820 2.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6382 5.9454 1.6737 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7200 3.4508 3.6790 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5136 4.4412 4.3473 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5596 2.7441 2.5808 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6650 2.0738 3.2050 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8687 2.8446 3.2316 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7243 2.3749 2.1858 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9774 3.0647 2.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7438 2.7968 3.4467 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0063 1.3902 3.5908 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9119 3.2518 4.6474 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5520 2.8667 5.8740 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5083 2.6423 4.6181 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7051 3.2616 5.6448 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7244 1.7018 1.7739 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3357 0.5016 2.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5967 1.1474 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8176 0.3245 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5368 1.0181 -1.0090 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9778 2.2750 -1.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5316 -2.1987 -4.3378 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0186 -1.3280 -5.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0450 -3.5313 -4.9913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1073 -3.3218 -5.8049 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4806 0.7141 -3.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4419 2.1428 -3.1729 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0008 2.6220 -2.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1765 2.1875 -4.0401 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3897 2.7606 -2.1442 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4240 4.1858 -2.2459 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7969 2.2100 -2.3692 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6593 2.7302 -1.3393 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9026 -1.0489 -1.7313 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9038 -1.9531 -0.6080 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9895 -1.4937 -2.7023 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.8189 -5.0150 -3.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0450 0.4212 -4.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9883 -1.0850 -4.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5895 -2.4522 -5.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0347 -1.4166 -7.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9049 -3.0395 -6.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7401 -5.1917 -5.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8999 -6.3346 -7.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0625 -3.0055 -2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6767 -3.1939 -2.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2706 -4.1858 -2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2342 -3.6001 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5168 -1.6320 -4.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3843 0.3123 -2.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2981 0.4858 -4.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3449 1.7075 -2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2954 1.1958 -3.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2422 -1.5173 -2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3206 -1.2006 -3.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5041 -0.0594 -3.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4645 -1.5533 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0277 0.2774 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4918 -0.8579 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0062 1.2522 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8205 3.2547 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7558 3.5761 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2250 2.3221 2.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0301 5.3245 4.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5804 4.9495 3.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3265 3.7035 4.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5018 5.1603 1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2378 6.1596 2.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1218 6.3977 2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4537 2.7197 4.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1352 3.9538 4.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9501 3.4925 1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6604 3.9108 3.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5341 2.6686 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8087 4.1351 1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7155 3.3006 3.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3276 0.9131 3.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8377 4.3457 4.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0042 2.0184 5.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5490 1.5740 4.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2552 3.2131 6.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2262 -0.0162 3.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7533 0.8078 3.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7402 -0.2465 2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1021 1.9772 0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4046 0.5203 1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5484 -0.6407 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5272 0.1019 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1360 2.9501 -2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4132 2.0067 -2.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7401 2.8732 -1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5587 -0.4385 -5.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1807 -1.0052 -6.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7105 -1.8801 -6.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8204 -3.9562 -5.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2024 -4.2984 -4.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3674 -4.1919 -6.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7388 2.4072 -4.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5845 2.2008 -2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9447 3.7138 -2.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2814 2.5242 -3.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0633 2.5165 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1921 4.4612 -1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2048 2.5975 -3.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5164 2.2794 -1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1387 -0.0636 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8392 -1.9790 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1033 -0.7635 -3.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8807 -1.8976 -2.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9047 -3.6617 -2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3646 -3.9864 -4.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
18 19 1 0
12 13 1 0
10 11 1 0
9 8 1 0
74 75 1 0
15 16 2 0
52 53 1 0
15 17 1 0
22 21 1 0
4 5 1 0
45 52 1 0
52 50 1 0
22 23 1 0
21 60 1 0
60 26 1 0
24 23 1 0
24 26 1 0
50 48 1 0
48 47 1 0
47 46 1 0
46 45 1 0
24 31 1 0
26 27 1 0
27 28 1 0
28 29 1 0
31 29 1 0
48 49 1 0
7 6 1 0
6 70 1 0
31 32 1 0
29 58 1 0
34 33 2 0
33 32 1 0
34 58 1 0
70 68 1 0
68 65 1 0
65 64 1 0
64 7 1 0
34 35 1 0
58 57 1 0
57 56 1 0
56 54 1 0
35 54 1 0
68 69 1 0
70 71 1 0
6 5 1 0
50 51 1 0
76 74 1 0
35 36 1 0
54 43 1 0
43 41 1 0
41 37 1 0
37 36 1 0
21 20 1 0
74 72 1 0
60 62 1 6
72 4 1 0
24 25 1 6
4 3 1 0
29 30 1 6
3 2 1 0
54 55 1 1
43 44 1 0
2 76 1 0
37 38 1 1
60 61 1 0
58 59 1 6
41 42 1 0
19 9 1 0
37 39 1 0
9 10 1 0
62 63 1 0
10 12 1 0
39 40 1 0
12 14 1 0
65 66 1 0
14 18 1 0
66 67 1 0
45 44 1 0
76 77 1 0
2 1 1 0
72 73 1 0
7 8 1 0
14 15 1 0
19 20 1 0
49129 1 0
45125 1 6
48128 1 6
50130 1 1
51131 1 0
52132 1 1
53133 1 0
47126 1 0
47127 1 0
73159 1 0
77163 1 0
76162 1 1
4 82 1 1
1 78 1 0
1 79 1 0
1 80 1 0
2 81 1 6
72158 1 1
74160 1 6
75161 1 0
7 84 1 6
68154 1 1
69155 1 0
70156 1 6
71157 1 0
6 83 1 1
65150 1 6
19 92 1 1
12 88 1 6
13 89 1 0
10 86 1 1
11 87 1 0
9 85 1 6
14 90 1 1
17 91 1 0
22 94 1 0
22 95 1 0
21 93 1 1
23 96 1 0
23 97 1 0
26101 1 6
27102 1 0
27103 1 0
28104 1 0
28105 1 0
31109 1 1
33112 1 0
32110 1 0
32111 1 0
57139 1 0
57140 1 0
56137 1 0
56138 1 0
35113 1 6
43124 1 6
41122 1 1
36114 1 0
36115 1 0
62147 1 0
62148 1 0
25 98 1 0
25 99 1 0
25100 1 0
30106 1 0
30107 1 0
30108 1 0
55134 1 0
55135 1 0
55136 1 0
38116 1 0
38117 1 0
38118 1 0
61144 1 0
61145 1 0
61146 1 0
59141 1 0
59142 1 0
59143 1 0
42123 1 0
39119 1 0
39120 1 0
63149 1 0
40121 1 0
66151 1 0
66152 1 0
67153 1 0
M END
PDB for NP0033487 (3-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-2)-beta-D-gluc+)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 -8.407 -4.011 -2.920 0.00 0.00 C+0 HETATM 2 C UNK 0 -9.200 -2.978 -3.717 0.00 0.00 C+0 HETATM 3 O UNK 0 -8.553 -1.703 -3.701 0.00 0.00 O+0 HETATM 4 C UNK 0 -8.523 -1.043 -2.434 0.00 0.00 C+0 HETATM 5 O UNK 0 -8.188 0.328 -2.677 0.00 0.00 O+0 HETATM 6 C UNK 0 -6.825 0.674 -2.367 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.758 0.156 -3.367 0.00 0.00 C+0 HETATM 8 O UNK 0 -5.641 -1.266 -3.254 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.756 -1.823 -4.255 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.558 -2.191 -5.511 0.00 0.00 C+0 HETATM 11 O UNK 0 -5.652 -1.058 -6.393 0.00 0.00 O+0 HETATM 12 C UNK 0 -4.899 -3.348 -6.262 0.00 0.00 C+0 HETATM 13 O UNK 0 -5.669 -3.612 -7.450 0.00 0.00 O+0 HETATM 14 C UNK 0 -4.835 -4.588 -5.353 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.685 -5.507 -5.778 0.00 0.00 C+0 HETATM 16 O UNK 0 -2.890 -6.101 -5.067 0.00 0.00 O+0 HETATM 17 O UNK 0 -3.646 -5.704 -7.119 0.00 0.00 O+0 HETATM 18 O UNK 0 -4.810 -4.265 -3.961 0.00 0.00 O+0 HETATM 19 C UNK 0 -4.070 -3.076 -3.659 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.737 -3.218 -4.156 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.753 -2.475 -3.420 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.343 -3.258 -2.173 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.353 -2.451 -1.351 0.00 0.00 C+0 HETATM 24 C UNK 0 0.959 -2.033 -2.086 0.00 0.00 C+0 HETATM 25 C UNK 0 1.831 -3.317 -2.191 0.00 0.00 C+0 HETATM 26 C UNK 0 0.640 -1.472 -3.535 0.00 0.00 C+0 HETATM 27 C UNK 0 0.494 0.062 -3.467 0.00 0.00 C+0 HETATM 28 C UNK 0 1.730 0.817 -2.935 0.00 0.00 C+0 HETATM 29 C UNK 0 2.694 0.021 -2.001 0.00 0.00 C+0 HETATM 30 C UNK 0 3.735 -0.733 -2.881 0.00 0.00 C+0 HETATM 31 C UNK 0 1.796 -0.972 -1.186 0.00 0.00 C+0 HETATM 32 C UNK 0 0.886 -0.167 -0.216 0.00 0.00 C+0 HETATM 33 C UNK 0 1.547 0.935 0.535 0.00 0.00 C+0 HETATM 34 C UNK 0 2.743 1.460 0.234 0.00 0.00 C+0 HETATM 35 C UNK 0 3.476 2.422 1.178 0.00 0.00 C+0 HETATM 36 C UNK 0 2.629 3.087 2.287 0.00 0.00 C+0 HETATM 37 C UNK 0 3.431 4.116 3.129 0.00 0.00 C+0 HETATM 38 C UNK 0 2.542 4.551 4.318 0.00 0.00 C+0 HETATM 39 C UNK 0 3.785 5.382 2.304 0.00 0.00 C+0 HETATM 40 O UNK 0 2.638 5.945 1.674 0.00 0.00 O+0 HETATM 41 C UNK 0 4.720 3.451 3.679 0.00 0.00 C+0 HETATM 42 O UNK 0 5.514 4.441 4.347 0.00 0.00 O+0 HETATM 43 C UNK 0 5.560 2.744 2.581 0.00 0.00 C+0 HETATM 44 O UNK 0 6.665 2.074 3.205 0.00 0.00 O+0 HETATM 45 C UNK 0 7.869 2.845 3.232 0.00 0.00 C+0 HETATM 46 O UNK 0 8.724 2.375 2.186 0.00 0.00 O+0 HETATM 47 C UNK 0 9.977 3.065 2.153 0.00 0.00 C+0 HETATM 48 C UNK 0 10.744 2.797 3.447 0.00 0.00 C+0 HETATM 49 O UNK 0 11.006 1.390 3.591 0.00 0.00 O+0 HETATM 50 C UNK 0 9.912 3.252 4.647 0.00 0.00 C+0 HETATM 51 O UNK 0 10.552 2.867 5.874 0.00 0.00 O+0 HETATM 52 C UNK 0 8.508 2.642 4.618 0.00 0.00 C+0 HETATM 53 O UNK 0 7.705 3.262 5.645 0.00 0.00 O+0 HETATM 54 C UNK 0 4.724 1.702 1.774 0.00 0.00 C+0 HETATM 55 C UNK 0 4.336 0.502 2.682 0.00 0.00 C+0 HETATM 56 C UNK 0 5.597 1.147 0.612 0.00 0.00 C+0 HETATM 57 C UNK 0 4.818 0.325 -0.434 0.00 0.00 C+0 HETATM 58 C UNK 0 3.537 1.018 -1.009 0.00 0.00 C+0 HETATM 59 C UNK 0 3.978 2.275 -1.823 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.532 -2.199 -4.338 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.019 -1.328 -5.532 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.045 -3.531 -4.991 0.00 0.00 C+0 HETATM 63 O UNK 0 1.107 -3.322 -5.805 0.00 0.00 O+0 HETATM 64 O UNK 0 -4.481 0.714 -3.032 0.00 0.00 O+0 HETATM 65 C UNK 0 -4.442 2.143 -3.173 0.00 0.00 C+0 HETATM 66 C UNK 0 -3.001 2.622 -2.956 0.00 0.00 C+0 HETATM 67 O UNK 0 -2.176 2.188 -4.040 0.00 0.00 O+0 HETATM 68 C UNK 0 -5.390 2.761 -2.144 0.00 0.00 C+0 HETATM 69 O UNK 0 -5.424 4.186 -2.246 0.00 0.00 O+0 HETATM 70 C UNK 0 -6.797 2.210 -2.369 0.00 0.00 C+0 HETATM 71 O UNK 0 -7.659 2.730 -1.339 0.00 0.00 O+0 HETATM 72 C UNK 0 -9.903 -1.049 -1.731 0.00 0.00 C+0 HETATM 73 O UNK 0 -9.904 -1.953 -0.608 0.00 0.00 O+0 HETATM 74 C UNK 0 -10.989 -1.494 -2.702 0.00 0.00 C+0 HETATM 75 O UNK 0 -12.251 -1.549 -2.010 0.00 0.00 O+0 HETATM 76 C UNK 0 -10.670 -2.885 -3.259 0.00 0.00 C+0 HETATM 77 O UNK 0 -11.581 -3.118 -4.348 0.00 0.00 O+0 HETATM 78 H UNK 0 -8.819 -5.015 -3.065 0.00 0.00 H+0 HETATM 79 H UNK 0 -8.411 -3.797 -1.847 0.00 0.00 H+0 HETATM 80 H UNK 0 -7.361 -4.015 -3.237 0.00 0.00 H+0 HETATM 81 H UNK 0 -9.175 -3.302 -4.764 0.00 0.00 H+0 HETATM 82 H UNK 0 -7.774 -1.518 -1.789 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.604 0.321 -1.351 0.00 0.00 H+0 HETATM 84 H UNK 0 -6.045 0.421 -4.391 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.988 -1.085 -4.514 0.00 0.00 H+0 HETATM 86 H UNK 0 -6.590 -2.452 -5.256 0.00 0.00 H+0 HETATM 87 H UNK 0 -6.035 -1.417 -7.220 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.905 -3.039 -6.609 0.00 0.00 H+0 HETATM 89 H UNK 0 -5.184 -4.307 -7.939 0.00 0.00 H+0 HETATM 90 H UNK 0 -5.740 -5.192 -5.496 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.900 -6.335 -7.226 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.063 -3.006 -2.567 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.183 -1.512 -3.114 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.221 -3.463 -1.550 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.956 -4.249 -2.426 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.107 -3.008 -0.438 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.917 -1.569 -1.033 0.00 0.00 H+0 HETATM 98 H UNK 0 2.677 -3.194 -2.871 0.00 0.00 H+0 HETATM 99 H UNK 0 1.271 -4.186 -2.535 0.00 0.00 H+0 HETATM 100 H UNK 0 2.234 -3.600 -1.212 0.00 0.00 H+0 HETATM 101 H UNK 0 1.517 -1.632 -4.162 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.384 0.312 -2.862 0.00 0.00 H+0 HETATM 103 H UNK 0 0.298 0.486 -4.456 0.00 0.00 H+0 HETATM 104 H UNK 0 1.345 1.708 -2.423 0.00 0.00 H+0 HETATM 105 H UNK 0 2.295 1.196 -3.796 0.00 0.00 H+0 HETATM 106 H UNK 0 4.242 -1.517 -2.310 0.00 0.00 H+0 HETATM 107 H UNK 0 3.321 -1.201 -3.770 0.00 0.00 H+0 HETATM 108 H UNK 0 4.504 -0.059 -3.270 0.00 0.00 H+0 HETATM 109 H UNK 0 2.465 -1.553 -0.536 0.00 0.00 H+0 HETATM 110 H UNK 0 0.028 0.277 -0.728 0.00 0.00 H+0 HETATM 111 H UNK 0 0.492 -0.858 0.540 0.00 0.00 H+0 HETATM 112 H UNK 0 1.006 1.252 1.422 0.00 0.00 H+0 HETATM 113 H UNK 0 3.821 3.255 0.556 0.00 0.00 H+0 HETATM 114 H UNK 0 1.756 3.576 1.836 0.00 0.00 H+0 HETATM 115 H UNK 0 2.225 2.322 2.962 0.00 0.00 H+0 HETATM 116 H UNK 0 3.030 5.324 4.921 0.00 0.00 H+0 HETATM 117 H UNK 0 1.580 4.949 3.978 0.00 0.00 H+0 HETATM 118 H UNK 0 2.326 3.704 4.979 0.00 0.00 H+0 HETATM 119 H UNK 0 4.502 5.160 1.509 0.00 0.00 H+0 HETATM 120 H UNK 0 4.238 6.160 2.929 0.00 0.00 H+0 HETATM 121 H UNK 0 2.122 6.398 2.362 0.00 0.00 H+0 HETATM 122 H UNK 0 4.454 2.720 4.452 0.00 0.00 H+0 HETATM 123 H UNK 0 6.135 3.954 4.935 0.00 0.00 H+0 HETATM 124 H UNK 0 5.950 3.493 1.879 0.00 0.00 H+0 HETATM 125 H UNK 0 7.660 3.911 3.075 0.00 0.00 H+0 HETATM 126 H UNK 0 10.534 2.669 1.298 0.00 0.00 H+0 HETATM 127 H UNK 0 9.809 4.135 1.990 0.00 0.00 H+0 HETATM 128 H UNK 0 11.716 3.301 3.443 0.00 0.00 H+0 HETATM 129 H UNK 0 10.328 0.913 3.071 0.00 0.00 H+0 HETATM 130 H UNK 0 9.838 4.346 4.663 0.00 0.00 H+0 HETATM 131 H UNK 0 11.004 2.018 5.680 0.00 0.00 H+0 HETATM 132 H UNK 0 8.549 1.574 4.864 0.00 0.00 H+0 HETATM 133 H UNK 0 8.255 3.213 6.454 0.00 0.00 H+0 HETATM 134 H UNK 0 5.226 -0.016 3.057 0.00 0.00 H+0 HETATM 135 H UNK 0 3.753 0.808 3.555 0.00 0.00 H+0 HETATM 136 H UNK 0 3.740 -0.247 2.151 0.00 0.00 H+0 HETATM 137 H UNK 0 6.102 1.977 0.103 0.00 0.00 H+0 HETATM 138 H UNK 0 6.405 0.520 1.012 0.00 0.00 H+0 HETATM 139 H UNK 0 4.548 -0.641 0.013 0.00 0.00 H+0 HETATM 140 H UNK 0 5.527 0.102 -1.239 0.00 0.00 H+0 HETATM 141 H UNK 0 3.136 2.950 -2.012 0.00 0.00 H+0 HETATM 142 H UNK 0 4.413 2.007 -2.790 0.00 0.00 H+0 HETATM 143 H UNK 0 4.740 2.873 -1.317 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.559 -0.439 -5.191 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.181 -1.005 -6.160 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.710 -1.880 -6.178 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.820 -3.956 -5.639 0.00 0.00 H+0 HETATM 148 H UNK 0 0.202 -4.298 -4.260 0.00 0.00 H+0 HETATM 149 H UNK 0 1.367 -4.192 -6.152 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.739 2.407 -4.197 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.584 2.201 -2.035 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.945 3.714 -2.916 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.281 2.524 -3.863 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.063 2.517 -1.125 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.192 4.461 -1.704 0.00 0.00 H+0 HETATM 156 H UNK 0 -7.205 2.598 -3.312 0.00 0.00 H+0 HETATM 157 H UNK 0 -8.516 2.279 -1.474 0.00 0.00 H+0 HETATM 158 H UNK 0 -10.139 -0.064 -1.313 0.00 0.00 H+0 HETATM 159 H UNK 0 -10.839 -1.979 -0.317 0.00 0.00 H+0 HETATM 160 H UNK 0 -11.103 -0.764 -3.513 0.00 0.00 H+0 HETATM 161 H UNK 0 -12.881 -1.898 -2.672 0.00 0.00 H+0 HETATM 162 H UNK 0 -10.905 -3.662 -2.521 0.00 0.00 H+0 HETATM 163 H UNK 0 -11.365 -3.986 -4.732 0.00 0.00 H+0 CONECT 1 2 78 79 80 CONECT 2 3 76 1 81 CONECT 3 4 2 CONECT 4 5 72 3 82 CONECT 5 4 6 CONECT 6 7 70 5 83 CONECT 7 6 64 8 84 CONECT 8 9 7 CONECT 9 8 19 10 85 CONECT 10 11 9 12 86 CONECT 11 10 87 CONECT 12 13 10 14 88 CONECT 13 12 89 CONECT 14 12 18 15 90 CONECT 15 16 17 14 CONECT 16 15 CONECT 17 15 91 CONECT 18 19 14 CONECT 19 18 9 20 92 CONECT 20 21 19 CONECT 21 22 60 20 93 CONECT 22 21 23 94 95 CONECT 23 22 24 96 97 CONECT 24 23 26 31 25 CONECT 25 24 98 99 100 CONECT 26 60 24 27 101 CONECT 27 26 28 102 103 CONECT 28 27 29 104 105 CONECT 29 28 31 58 30 CONECT 30 29 106 107 108 CONECT 31 24 29 32 109 CONECT 32 31 33 110 111 CONECT 33 34 32 112 CONECT 34 33 58 35 CONECT 35 34 54 36 113 CONECT 36 35 37 114 115 CONECT 37 41 36 38 39 CONECT 38 37 116 117 118 CONECT 39 37 40 119 120 CONECT 40 39 121 CONECT 41 43 37 42 122 CONECT 42 41 123 CONECT 43 54 41 44 124 CONECT 44 43 45 CONECT 45 52 46 44 125 CONECT 46 47 45 CONECT 47 48 46 126 127 CONECT 48 50 47 49 128 CONECT 49 48 129 CONECT 50 52 48 51 130 CONECT 51 50 131 CONECT 52 53 45 50 132 CONECT 53 52 133 CONECT 54 56 35 43 55 CONECT 55 54 134 135 136 CONECT 56 57 54 137 138 CONECT 57 58 56 139 140 CONECT 58 29 34 57 59 CONECT 59 58 141 142 143 CONECT 60 21 26 62 61 CONECT 61 60 144 145 146 CONECT 62 60 63 147 148 CONECT 63 62 149 CONECT 64 65 7 CONECT 65 68 64 66 150 CONECT 66 65 67 151 152 CONECT 67 66 153 CONECT 68 70 65 69 154 CONECT 69 68 155 CONECT 70 6 68 71 156 CONECT 71 70 157 CONECT 72 74 4 73 158 CONECT 73 72 159 CONECT 74 75 76 72 160 CONECT 75 74 161 CONECT 76 74 2 77 162 CONECT 77 76 163 CONECT 78 1 CONECT 79 1 CONECT 80 1 CONECT 81 2 CONECT 82 4 CONECT 83 6 CONECT 84 7 CONECT 85 9 CONECT 86 10 CONECT 87 11 CONECT 88 12 CONECT 89 13 CONECT 90 14 CONECT 91 17 CONECT 92 19 CONECT 93 21 CONECT 94 22 CONECT 95 22 CONECT 96 23 CONECT 97 23 CONECT 98 25 CONECT 99 25 CONECT 100 25 CONECT 101 26 CONECT 102 27 CONECT 103 27 CONECT 104 28 CONECT 105 28 CONECT 106 30 CONECT 107 30 CONECT 108 30 CONECT 109 31 CONECT 110 32 CONECT 111 32 CONECT 112 33 CONECT 113 35 CONECT 114 36 CONECT 115 36 CONECT 116 38 CONECT 117 38 CONECT 118 38 CONECT 119 39 CONECT 120 39 CONECT 121 40 CONECT 122 41 CONECT 123 42 CONECT 124 43 CONECT 125 45 CONECT 126 47 CONECT 127 47 CONECT 128 48 CONECT 129 49 CONECT 130 50 CONECT 131 51 CONECT 132 52 CONECT 133 53 CONECT 134 55 CONECT 135 55 CONECT 136 55 CONECT 137 56 CONECT 138 56 CONECT 139 57 CONECT 140 57 CONECT 141 59 CONECT 142 59 CONECT 143 59 CONECT 144 61 CONECT 145 61 CONECT 146 61 CONECT 147 62 CONECT 148 62 CONECT 149 63 CONECT 150 65 CONECT 151 66 CONECT 152 66 CONECT 153 67 CONECT 154 68 CONECT 155 69 CONECT 156 70 CONECT 157 71 CONECT 158 72 CONECT 159 73 CONECT 160 74 CONECT 161 75 CONECT 162 76 CONECT 163 77 MASTER 0 0 0 0 0 0 0 0 163 0 342 0 END 3D PDB for NP0033487 (3-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-2)-beta-D-gluc+)SMILES for NP0033487 (3-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-2)-beta-D-gluc+)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C3[C@@]5([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[C@]6([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0033487 (3-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-2)-beta-D-gluc+)InChI=1S/C53H86O24/c1-21-29(58)32(61)37(66)45(71-21)75-39-33(62)31(60)25(17-54)72-46(39)76-40-35(64)34(63)38(43(68)69)74-47(40)73-28-11-12-50(4)26(51(28,5)20-56)10-13-53(7)27(50)9-8-22-23-16-48(2,19-55)41(67)42(49(23,3)14-15-52(22,53)6)77-44-36(65)30(59)24(57)18-70-44/h8,21,23-42,44-47,54-67H,9-20H2,1-7H3,(H,68,69)/t21-,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+,49+,50-,51+,52+,53+/m0/s1 Structure for NP0033487 (3-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-2)-beta-D-gluc+)
3D Structure for NP0033487 (3-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-2)-beta-D-gluc+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C53H86O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1107.2470 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1106.55090 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aS,6aR,6bS,8aR,9S,10S,11R,12aR,14aS,14bR)-10-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aS,6aR,6bS,8aR,9S,10S,11R,12aR,14aS,14bR)-10-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C3[C@@]5([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[C@]6([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H86O24/c1-21-29(58)32(61)37(66)45(71-21)75-39-33(62)31(60)25(17-54)72-46(39)76-40-35(64)34(63)38(43(68)69)74-47(40)73-28-11-12-50(4)26(51(28,5)20-56)10-13-53(7)27(50)9-8-22-23-16-48(2,19-55)41(67)42(49(23,3)14-15-52(22,53)6)77-44-36(65)30(59)24(57)18-70-44/h8,21,23-42,44-47,54-67H,9-20H2,1-7H3,(H,68,69)/t21-,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+,49+,50-,51+,52+,53+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QZUBXTQFBPEAFH-GTLPOWHESA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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