Showing NP-Card for 3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl]-25-O-beta-D-glu+ (NP0039256)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 21:44:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:12:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0039256 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl]-25-O-beta-D-glu+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl]-25-O-beta-D-glu+ is found in Astragalus wiedemannianus. 3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl]-25-O-beta-D-glu+ was first documented in 2010 (Polat, E.,et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0039256 (3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl]-25-O-beta-D-glu+)
Mrv1652306202123443D
147155 0 0 0 0 999 V2000
-4.1853 6.2278 -1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0514 5.9653 -2.3799 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.2680 8.1542 -6.0283 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1801 9.5273 -5.6035 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1352 7.6078 -6.2605 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8476 8.4668 -7.1564 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0025 6.1997 -6.8535 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2889 5.3828 -6.6853 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0039256 (3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl]-25-O-beta-D-glu+)
RDKit 3D
147155 0 0 0 0 0 0 0 0999 V2000
-4.1853 6.2278 -1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0514 5.9653 -2.3799 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2684 6.1087 -3.5772 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2520 7.4299 -4.1070 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4127 7.4967 -5.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0112 7.3171 -4.9783 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2680 8.1542 -6.0283 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1801 9.5273 -5.6035 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1352 7.6078 -6.2605 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8476 8.4668 -7.1564 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0025 6.1997 -6.8535 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2889 5.3828 -6.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1225 5.4477 -6.3479 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5703 5.8299 -5.0430 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5240 5.6213 -4.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5303 3.1769 -4.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6374 1.9364 -3.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7655 1.4866 -2.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9233 0.6731 -1.4371 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3598 -0.6523 -1.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.7713 -4.3384 0.3486 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.4105 -5.3323 1.3620 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.8652 -2.4730 2.3849 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2003 -0.8357 1.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3163 -0.6871 0.7162 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.8289 9.2829 -4.2480 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7590 7.0807 -3.8195 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9961 7.8166 -3.8315 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3280 6.8267 -2.3762 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3742 6.1613 -1.6642 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7476 6.0673 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3211 5.5568 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7927 7.2496 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3390 4.9072 -2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8573 8.1278 -3.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8014 7.7260 -3.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8163 8.1789 -6.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1017 9.8378 -5.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6980 7.6043 -5.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6503 9.3742 -6.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1800 6.2791 -7.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5331 5.2247 -5.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1391 5.8745 -7.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2139 3.8179 -7.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4255 5.1863 -4.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7060 4.4923 -2.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2957 3.1224 -4.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4284 3.1837 -4.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5042 1.0605 -3.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6441 1.8622 -2.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6316 2.0206 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9516 1.0851 -3.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4610 -0.7002 -3.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7221 -0.6536 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1200 -2.6177 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4508 -2.4776 -2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2925 -0.5926 -1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7161 -2.2743 -1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0494 -1.2054 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0206 -3.3484 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1055 -4.9129 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5307 -4.3115 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5119 -5.9286 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7949 -3.3963 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6559 -4.7582 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6489 -5.8681 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9153 -4.7817 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5017 -6.9124 0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0573 -8.5526 3.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0985 -8.5897 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2487 -7.2921 2.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5635 -8.7552 3.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6319 -8.7175 1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5771 -7.5708 2.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9882 -5.0954 3.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0807 -5.3006 4.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0849 -7.4485 7.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7820 -7.5591 5.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1748 -6.9966 7.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3569 -5.2462 7.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9498 -4.6071 7.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4013 -3.1398 5.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6384 -2.5953 7.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6875 -5.0165 6.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1198 -2.9218 5.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9084 -2.7709 2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9426 -2.9403 3.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1327 -0.2661 1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7147 -0.4589 2.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8840 -0.7891 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4300 -0.2800 1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3143 -1.9601 1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4985 0.9424 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2170 1.8816 1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2880 1.6785 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0573 3.3572 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3742 3.9936 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8712 3.2118 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0849 4.0178 -3.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8497 5.7484 -3.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4789 4.8068 -1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7164 6.0566 -0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1524 6.7020 -1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0035 5.6772 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8074 7.7860 -5.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7883 9.4238 -4.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9432 6.1207 -4.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3864 7.6978 -4.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1615 7.7819 -1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1866 6.6683 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
12 13 1 0
15 16 1 0
48 32 1 0
37 36 1 0
66 64 1 0
64 62 1 0
62 4 1 0
32 31 1 0
31 30 1 0
30 28 1 0
28 48 1 0
4 3 1 0
20 19 1 6
22 23 1 6
3 2 1 0
23 24 1 0
54 52 1 0
25 52 1 0
2 66 1 0
4 5 1 0
52 51 1 0
51 49 1 0
27 25 1 0
54 22 1 0
64 65 1 0
37 46 1 0
40 41 1 0
54 55 1 0
22 20 1 0
20 58 1 0
58 56 1 0
56 55 1 0
46 44 1 0
58 59 1 0
59 17 1 0
44 42 1 0
19 18 1 0
42 39 1 0
20 21 1 0
39 38 1 0
18 17 1 0
27 49 1 0
38 37 1 0
42 43 1 0
17 16 1 0
24 25 1 0
44 45 1 0
15 6 1 0
6 7 1 0
25 26 1 6
27 28 1 0
7 9 1 0
28 29 1 6
9 11 1 0
49 50 1 0
11 14 1 0
59 60 1 6
14 15 1 0
59 61 1 0
22 21 1 0
9 10 1 0
56 57 1 0
7 8 1 0
52 53 1 1
6 5 1 0
32 33 1 0
33 36 1 1
33 34 1 0
46 47 1 0
33 35 1 0
39 40 1 0
66 67 1 0
2 1 1 0
62 63 1 0
11 12 1 0
43118 1 0
37112 1 6
42117 1 1
44119 1 6
45120 1 0
46121 1 1
47122 1 0
40114 1 0
40115 1 0
39113 1 6
41116 1 0
67147 1 0
63143 1 0
66146 1 1
4 72 1 1
1 68 1 0
1 69 1 0
1 70 1 0
2 71 1 1
62142 1 6
64144 1 6
65145 1 0
15 82 1 1
9 76 1 1
10 77 1 0
7 74 1 6
8 75 1 0
6 73 1 1
12 79 1 0
12 80 1 0
11 78 1 6
13 81 1 0
32105 1 6
31103 1 0
31104 1 0
30101 1 0
30102 1 0
19 86 1 0
19 87 1 0
23 90 1 0
23 91 1 0
51125 1 0
51126 1 0
54130 1 6
58135 1 1
56133 1 6
55131 1 0
55132 1 0
18 84 1 0
18 85 1 0
21 88 1 0
21 89 1 0
17 83 1 1
27 97 1 1
49123 1 1
24 92 1 0
24 93 1 0
26 94 1 0
26 95 1 0
26 96 1 0
29 98 1 0
29 99 1 0
29100 1 0
50124 1 0
60136 1 0
60137 1 0
60138 1 0
61139 1 0
61140 1 0
61141 1 0
57134 1 0
53127 1 0
53128 1 0
53129 1 0
34106 1 0
34107 1 0
34108 1 0
35109 1 0
35110 1 0
35111 1 0
M END
3D SDF for NP0039256 (3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl]-25-O-beta-D-glu+)
Mrv1652306202123443D
147155 0 0 0 0 999 V2000
-4.1853 6.2278 -1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0514 5.9653 -2.3799 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2684 6.1087 -3.5772 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2520 7.4299 -4.1070 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4127 7.4967 -5.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0112 7.3171 -4.9783 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2680 8.1542 -6.0283 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1801 9.5273 -5.6035 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1352 7.6078 -6.2605 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8476 8.4668 -7.1564 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0025 6.1997 -6.8535 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2889 5.3828 -6.6853 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1232 4.0920 -7.2801 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1225 5.4477 -6.3479 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5703 5.8299 -5.0430 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5240 5.6213 -4.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6903 4.4665 -3.2571 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5303 3.1769 -4.0716 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6374 1.9364 -3.1950 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3837 1.9875 -2.0718 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7655 1.4866 -2.4056 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9233 0.6731 -1.4371 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3598 -0.6523 -1.9608 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9543 -1.9619 -1.4083 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9202 -1.7929 -0.2273 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3174 -1.4429 -0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0513 -3.0133 0.7525 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7713 -4.3384 0.3486 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2006 -4.8917 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3106 -4.3677 0.2925 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7332 -5.3269 1.3913 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5264 -6.2326 1.5161 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4370 -7.1037 2.8015 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1382 -7.9297 2.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6177 -8.0945 2.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6153 -6.3482 4.0114 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5094 -5.5898 4.5005 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6156 -6.4664 5.1973 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4727 -5.7982 5.7318 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4483 -6.8627 6.3429 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5911 -6.2633 6.9494 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8973 -4.7570 6.7791 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2039 -3.9789 7.2647 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9020 -3.7910 6.1546 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4254 -2.9053 7.1594 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0583 -4.5314 5.4850 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8885 -3.5516 4.8335 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4105 -5.3323 1.3620 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4878 -2.3451 2.0935 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8652 -2.4730 2.3849 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2003 -0.8357 1.9662 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3163 -0.6871 0.7162 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1530 -0.9502 1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4272 0.6990 0.0233 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7888 1.8386 0.8191 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9910 3.1869 0.1239 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5476 4.1894 1.0409 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1854 3.2403 -1.1944 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3197 4.5570 -2.0566 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7606 4.7863 -2.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0525 5.8142 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6695 7.8787 -4.5418 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8289 9.2829 -4.2480 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7590 7.0807 -3.8195 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9961 7.8166 -3.8315 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3280 6.8267 -2.3762 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3742 6.1613 -1.6642 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7476 6.0673 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3211 5.5568 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7927 7.2496 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3390 4.9072 -2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8573 8.1278 -3.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8014 7.7260 -3.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8163 8.1789 -6.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1017 9.8378 -5.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6980 7.6043 -5.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6503 9.3742 -6.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1800 6.2791 -7.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5331 5.2247 -5.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1391 5.8745 -7.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2139 3.8179 -7.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4255 5.1863 -4.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7060 4.4923 -2.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2957 3.1224 -4.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4284 3.1837 -4.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5042 1.0605 -3.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6441 1.8622 -2.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6316 2.0206 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9516 1.0851 -3.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4610 -0.7002 -3.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7221 -0.6536 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1200 -2.6177 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4508 -2.4776 -2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2925 -0.5926 -1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7161 -2.2743 -1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0494 -1.2054 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0206 -3.3484 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1055 -4.9129 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5307 -4.3115 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5119 -5.9286 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7949 -3.3963 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6559 -4.7582 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6489 -5.8681 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9153 -4.7817 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5017 -6.9124 0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0573 -8.5526 3.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0985 -8.5897 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2487 -7.2921 2.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5635 -8.7552 3.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6319 -8.7175 1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5771 -7.5708 2.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9882 -5.0954 3.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0807 -5.3006 4.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0849 -7.4485 7.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7820 -7.5591 5.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1748 -6.9966 7.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3569 -5.2462 7.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9498 -4.6071 7.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4013 -3.1398 5.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6384 -2.5953 7.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6875 -5.0165 6.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1198 -2.9218 5.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9084 -2.7709 2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9426 -2.9403 3.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1327 -0.2661 1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7147 -0.4589 2.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8840 -0.7891 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4300 -0.2800 1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3143 -1.9601 1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4985 0.9424 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2170 1.8816 1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2880 1.6785 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0573 3.3572 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3742 3.9936 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8712 3.2118 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0849 4.0178 -3.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8497 5.7484 -3.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4789 4.8068 -1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7164 6.0566 -0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1524 6.7020 -1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0035 5.6772 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8074 7.7860 -5.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7883 9.4238 -4.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9432 6.1207 -4.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3864 7.6978 -4.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1615 7.7819 -1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1866 6.6683 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
12 13 1 0 0 0 0
15 16 1 0 0 0 0
48 32 1 0 0 0 0
37 36 1 0 0 0 0
66 64 1 0 0 0 0
64 62 1 0 0 0 0
62 4 1 0 0 0 0
32 31 1 0 0 0 0
31 30 1 0 0 0 0
30 28 1 0 0 0 0
28 48 1 0 0 0 0
4 3 1 0 0 0 0
20 19 1 6 0 0 0
22 23 1 6 0 0 0
3 2 1 0 0 0 0
23 24 1 0 0 0 0
54 52 1 0 0 0 0
25 52 1 0 0 0 0
2 66 1 0 0 0 0
4 5 1 0 0 0 0
52 51 1 0 0 0 0
51 49 1 0 0 0 0
27 25 1 0 0 0 0
54 22 1 0 0 0 0
64 65 1 0 0 0 0
37 46 1 0 0 0 0
40 41 1 0 0 0 0
54 55 1 0 0 0 0
22 20 1 0 0 0 0
20 58 1 0 0 0 0
58 56 1 0 0 0 0
56 55 1 0 0 0 0
46 44 1 0 0 0 0
58 59 1 0 0 0 0
59 17 1 0 0 0 0
44 42 1 0 0 0 0
19 18 1 0 0 0 0
42 39 1 0 0 0 0
20 21 1 0 0 0 0
39 38 1 0 0 0 0
18 17 1 0 0 0 0
27 49 1 0 0 0 0
38 37 1 0 0 0 0
42 43 1 0 0 0 0
17 16 1 0 0 0 0
24 25 1 0 0 0 0
44 45 1 0 0 0 0
15 6 1 0 0 0 0
6 7 1 0 0 0 0
25 26 1 6 0 0 0
27 28 1 0 0 0 0
7 9 1 0 0 0 0
28 29 1 6 0 0 0
9 11 1 0 0 0 0
49 50 1 0 0 0 0
11 14 1 0 0 0 0
59 60 1 6 0 0 0
14 15 1 0 0 0 0
59 61 1 0 0 0 0
22 21 1 0 0 0 0
9 10 1 0 0 0 0
56 57 1 0 0 0 0
7 8 1 0 0 0 0
52 53 1 1 0 0 0
6 5 1 0 0 0 0
32 33 1 0 0 0 0
33 36 1 1 0 0 0
33 34 1 0 0 0 0
46 47 1 0 0 0 0
33 35 1 0 0 0 0
39 40 1 0 0 0 0
66 67 1 0 0 0 0
2 1 1 0 0 0 0
62 63 1 0 0 0 0
11 12 1 0 0 0 0
43118 1 0 0 0 0
37112 1 6 0 0 0
42117 1 1 0 0 0
44119 1 6 0 0 0
45120 1 0 0 0 0
46121 1 1 0 0 0
47122 1 0 0 0 0
40114 1 0 0 0 0
40115 1 0 0 0 0
39113 1 6 0 0 0
41116 1 0 0 0 0
67147 1 0 0 0 0
63143 1 0 0 0 0
66146 1 1 0 0 0
4 72 1 1 0 0 0
1 68 1 0 0 0 0
1 69 1 0 0 0 0
1 70 1 0 0 0 0
2 71 1 1 0 0 0
62142 1 6 0 0 0
64144 1 6 0 0 0
65145 1 0 0 0 0
15 82 1 1 0 0 0
9 76 1 1 0 0 0
10 77 1 0 0 0 0
7 74 1 6 0 0 0
8 75 1 0 0 0 0
6 73 1 1 0 0 0
12 79 1 0 0 0 0
12 80 1 0 0 0 0
11 78 1 6 0 0 0
13 81 1 0 0 0 0
32105 1 6 0 0 0
31103 1 0 0 0 0
31104 1 0 0 0 0
30101 1 0 0 0 0
30102 1 0 0 0 0
19 86 1 0 0 0 0
19 87 1 0 0 0 0
23 90 1 0 0 0 0
23 91 1 0 0 0 0
51125 1 0 0 0 0
51126 1 0 0 0 0
54130 1 6 0 0 0
58135 1 1 0 0 0
56133 1 6 0 0 0
55131 1 0 0 0 0
55132 1 0 0 0 0
18 84 1 0 0 0 0
18 85 1 0 0 0 0
21 88 1 0 0 0 0
21 89 1 0 0 0 0
17 83 1 1 0 0 0
27 97 1 1 0 0 0
49123 1 1 0 0 0
24 92 1 0 0 0 0
24 93 1 0 0 0 0
26 94 1 0 0 0 0
26 95 1 0 0 0 0
26 96 1 0 0 0 0
29 98 1 0 0 0 0
29 99 1 0 0 0 0
29100 1 0 0 0 0
50124 1 0 0 0 0
60136 1 0 0 0 0
60137 1 0 0 0 0
60138 1 0 0 0 0
61139 1 0 0 0 0
61140 1 0 0 0 0
61141 1 0 0 0 0
57134 1 0 0 0 0
53127 1 0 0 0 0
53128 1 0 0 0 0
53129 1 0 0 0 0
34106 1 0 0 0 0
34107 1 0 0 0 0
34108 1 0 0 0 0
35109 1 0 0 0 0
35110 1 0 0 0 0
35111 1 0 0 0 0
M END
> <DATABASE_ID>
NP0039256
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])O[C@](C([H])([H])[H])(C([H])([H])C2([H])[H])[C@@]2([H])[C@@]([H])(O[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]4([H])C([H])([H])[C@]([H])(O[H])[C@]5([H])[C@]6(C([H])([H])[C@@]46C([H])([H])C([H])([H])[C@]23C([H])([H])[H])C([H])([H])C([H])([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])C5(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C48H80O19/c1-20-28(53)31(56)34(59)39(61-20)65-36-33(58)30(55)24(18-50)63-41(36)64-26-10-12-48-19-47(48)14-13-44(6)38(22(52)16-45(44,7)25(47)15-21(51)37(48)42(26,2)3)46(8)11-9-27(66-46)43(4,5)67-40-35(60)32(57)29(54)23(17-49)62-40/h20-41,49-60H,9-19H2,1-8H3/t20-,21-,22-,23-,24+,25-,26-,27-,28-,29-,30+,31+,32+,33-,34+,35-,36+,37-,38-,39-,40+,41-,44+,45-,46+,47-,48+/m0/s1
> <INCHI_KEY>
IMOHXPKDRZOWNT-HLWUBGEMSA-N
> <FORMULA>
C48H80O19
> <MOLECULAR_WEIGHT>
961.149
> <EXACT_MASS>
960.529380356
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
147
> <JCHEM_AVERAGE_POLARIZABILITY>
103.54656443829306
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2R,5S)-2-methyl-5-(2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)oxolan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.24
> <JCHEM_LOGP>
-1.6658036513333336
> <ALOGPS_LOGS>
-3.16
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.320159302168204
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.852283133039172
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294395536
> <JCHEM_POLAR_SURFACE_AREA>
307.37
> <JCHEM_REFRACTIVITY>
231.4122000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.62e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2R,5S)-2-methyl-5-(2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)oxolan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0039256 (3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl]-25-O-beta-D-glu+)
RDKit 3D
147155 0 0 0 0 0 0 0 0999 V2000
-4.1853 6.2278 -1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0514 5.9653 -2.3799 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2684 6.1087 -3.5772 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2520 7.4299 -4.1070 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4127 7.4967 -5.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0112 7.3171 -4.9783 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2680 8.1542 -6.0283 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1801 9.5273 -5.6035 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1352 7.6078 -6.2605 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8476 8.4668 -7.1564 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0025 6.1997 -6.8535 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2889 5.3828 -6.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1232 4.0920 -7.2801 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1225 5.4477 -6.3479 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5703 5.8299 -5.0430 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5240 5.6213 -4.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6903 4.4665 -3.2571 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5303 3.1769 -4.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6374 1.9364 -3.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3837 1.9875 -2.0718 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7655 1.4866 -2.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9233 0.6731 -1.4371 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3598 -0.6523 -1.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9543 -1.9619 -1.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9202 -1.7929 -0.2273 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3174 -1.4429 -0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0513 -3.0133 0.7525 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7713 -4.3384 0.3486 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2006 -4.8917 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3106 -4.3677 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7332 -5.3269 1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5264 -6.2326 1.5161 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4370 -7.1037 2.8015 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1382 -7.9297 2.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6177 -8.0945 2.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6153 -6.3482 4.0114 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5094 -5.5898 4.5005 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6156 -6.4664 5.1973 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4727 -5.7982 5.7318 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4483 -6.8627 6.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5911 -6.2633 6.9494 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8973 -4.7570 6.7791 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2039 -3.9789 7.2647 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9020 -3.7910 6.1546 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4254 -2.9053 7.1594 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0583 -4.5314 5.4850 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8885 -3.5516 4.8335 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4105 -5.3323 1.3620 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4878 -2.3451 2.0935 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8652 -2.4730 2.3849 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2003 -0.8357 1.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3163 -0.6871 0.7162 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1530 -0.9502 1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4272 0.6990 0.0233 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7888 1.8386 0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9910 3.1869 0.1239 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5476 4.1894 1.0409 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1854 3.2403 -1.1944 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3197 4.5570 -2.0566 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7606 4.7863 -2.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0525 5.8142 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6695 7.8787 -4.5418 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8289 9.2829 -4.2480 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7590 7.0807 -3.8195 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9961 7.8166 -3.8315 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3280 6.8267 -2.3762 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3742 6.1613 -1.6642 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7476 6.0673 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3211 5.5568 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7927 7.2496 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3390 4.9072 -2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8573 8.1278 -3.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8014 7.7260 -3.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8163 8.1789 -6.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1017 9.8378 -5.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6980 7.6043 -5.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6503 9.3742 -6.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1800 6.2791 -7.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5331 5.2247 -5.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1391 5.8745 -7.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2139 3.8179 -7.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4284 3.1837 -4.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6441 1.8622 -2.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6316 2.0206 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9516 1.0851 -3.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4610 -0.7002 -3.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7221 -0.6536 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1200 -2.6177 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4508 -2.4776 -2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2925 -0.5926 -1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7161 -2.2743 -1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0494 -1.2054 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0206 -3.3484 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1055 -4.9129 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5307 -4.3115 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5119 -5.9286 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7949 -3.3963 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6559 -4.7582 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6489 -5.8681 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9153 -4.7817 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5017 -6.9124 0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0573 -8.5526 3.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0985 -8.5897 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2487 -7.2921 2.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5635 -8.7552 3.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6319 -8.7175 1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5771 -7.5708 2.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9882 -5.0954 3.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0807 -5.3006 4.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0849 -7.4485 7.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7820 -7.5591 5.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1748 -6.9966 7.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3569 -5.2462 7.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9498 -4.6071 7.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4013 -3.1398 5.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6384 -2.5953 7.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6875 -5.0165 6.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1198 -2.9218 5.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9084 -2.7709 2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9426 -2.9403 3.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1327 -0.2661 1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7147 -0.4589 2.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8840 -0.7891 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4300 -0.2800 1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3143 -1.9601 1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4985 0.9424 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2170 1.8816 1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2880 1.6785 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0573 3.3572 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3742 3.9936 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0849 4.0178 -3.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8497 5.7484 -3.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4789 4.8068 -1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7164 6.0566 -0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0035 5.6772 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8074 7.7860 -5.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7883 9.4238 -4.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9432 6.1207 -4.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3864 7.6978 -4.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1615 7.7819 -1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1866 6.6683 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
12 13 1 0
15 16 1 0
48 32 1 0
37 36 1 0
66 64 1 0
64 62 1 0
62 4 1 0
32 31 1 0
31 30 1 0
30 28 1 0
28 48 1 0
4 3 1 0
20 19 1 6
22 23 1 6
3 2 1 0
23 24 1 0
54 52 1 0
25 52 1 0
2 66 1 0
4 5 1 0
52 51 1 0
51 49 1 0
27 25 1 0
54 22 1 0
64 65 1 0
37 46 1 0
40 41 1 0
54 55 1 0
22 20 1 0
20 58 1 0
58 56 1 0
56 55 1 0
46 44 1 0
58 59 1 0
59 17 1 0
44 42 1 0
19 18 1 0
42 39 1 0
20 21 1 0
39 38 1 0
18 17 1 0
27 49 1 0
38 37 1 0
42 43 1 0
17 16 1 0
24 25 1 0
44 45 1 0
15 6 1 0
6 7 1 0
25 26 1 6
27 28 1 0
7 9 1 0
28 29 1 6
9 11 1 0
49 50 1 0
11 14 1 0
59 60 1 6
14 15 1 0
59 61 1 0
22 21 1 0
9 10 1 0
56 57 1 0
7 8 1 0
52 53 1 1
6 5 1 0
32 33 1 0
33 36 1 1
33 34 1 0
46 47 1 0
33 35 1 0
39 40 1 0
66 67 1 0
2 1 1 0
62 63 1 0
11 12 1 0
43118 1 0
37112 1 6
42117 1 1
44119 1 6
45120 1 0
46121 1 1
47122 1 0
40114 1 0
40115 1 0
39113 1 6
41116 1 0
67147 1 0
63143 1 0
66146 1 1
4 72 1 1
1 68 1 0
1 69 1 0
1 70 1 0
2 71 1 1
62142 1 6
64144 1 6
65145 1 0
15 82 1 1
9 76 1 1
10 77 1 0
7 74 1 6
8 75 1 0
6 73 1 1
12 79 1 0
12 80 1 0
11 78 1 6
13 81 1 0
32105 1 6
31103 1 0
31104 1 0
30101 1 0
30102 1 0
19 86 1 0
19 87 1 0
23 90 1 0
23 91 1 0
51125 1 0
51126 1 0
54130 1 6
58135 1 1
56133 1 6
55131 1 0
55132 1 0
18 84 1 0
18 85 1 0
21 88 1 0
21 89 1 0
17 83 1 1
27 97 1 1
49123 1 1
24 92 1 0
24 93 1 0
26 94 1 0
26 95 1 0
26 96 1 0
29 98 1 0
29 99 1 0
29100 1 0
50124 1 0
60136 1 0
60137 1 0
60138 1 0
61139 1 0
61140 1 0
61141 1 0
57134 1 0
53127 1 0
53128 1 0
53129 1 0
34106 1 0
34107 1 0
34108 1 0
35109 1 0
35110 1 0
35111 1 0
M END
PDB for NP0039256 (3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl]-25-O-beta-D-glu+)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -4.185 6.228 -1.153 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.051 5.965 -2.380 0.00 0.00 C+0 HETATM 3 O UNK 0 -4.268 6.109 -3.577 0.00 0.00 O+0 HETATM 4 C UNK 0 -4.252 7.430 -4.107 0.00 0.00 C+0 HETATM 5 O UNK 0 -3.413 7.497 -5.266 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.011 7.317 -4.978 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.268 8.154 -6.028 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.180 9.527 -5.604 0.00 0.00 O+0 HETATM 9 C UNK 0 0.135 7.608 -6.261 0.00 0.00 C+0 HETATM 10 O UNK 0 0.848 8.467 -7.156 0.00 0.00 O+0 HETATM 11 C UNK 0 0.003 6.200 -6.854 0.00 0.00 C+0 HETATM 12 C UNK 0 1.289 5.383 -6.685 0.00 0.00 C+0 HETATM 13 O UNK 0 1.123 4.092 -7.280 0.00 0.00 O+0 HETATM 14 O UNK 0 -1.123 5.448 -6.348 0.00 0.00 O+0 HETATM 15 C UNK 0 -1.570 5.830 -5.043 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.524 5.621 -4.092 0.00 0.00 O+0 HETATM 17 C UNK 0 -0.690 4.466 -3.257 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.530 3.177 -4.072 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.637 1.936 -3.195 0.00 0.00 C+0 HETATM 20 C UNK 0 0.384 1.988 -2.072 0.00 0.00 C+0 HETATM 21 C UNK 0 1.766 1.487 -2.406 0.00 0.00 C+0 HETATM 22 C UNK 0 0.923 0.673 -1.437 0.00 0.00 C+0 HETATM 23 C UNK 0 0.360 -0.652 -1.961 0.00 0.00 C+0 HETATM 24 C UNK 0 0.954 -1.962 -1.408 0.00 0.00 C+0 HETATM 25 C UNK 0 1.920 -1.793 -0.227 0.00 0.00 C+0 HETATM 26 C UNK 0 3.317 -1.443 -0.808 0.00 0.00 C+0 HETATM 27 C UNK 0 2.051 -3.013 0.753 0.00 0.00 C+0 HETATM 28 C UNK 0 2.771 -4.338 0.349 0.00 0.00 C+0 HETATM 29 C UNK 0 2.201 -4.892 -0.972 0.00 0.00 C+0 HETATM 30 C UNK 0 4.311 -4.368 0.293 0.00 0.00 C+0 HETATM 31 C UNK 0 4.733 -5.327 1.391 0.00 0.00 C+0 HETATM 32 C UNK 0 3.526 -6.233 1.516 0.00 0.00 C+0 HETATM 33 C UNK 0 3.437 -7.104 2.801 0.00 0.00 C+0 HETATM 34 C UNK 0 2.138 -7.930 2.787 0.00 0.00 C+0 HETATM 35 C UNK 0 4.618 -8.095 2.807 0.00 0.00 C+0 HETATM 36 O UNK 0 3.615 -6.348 4.011 0.00 0.00 O+0 HETATM 37 C UNK 0 2.509 -5.590 4.500 0.00 0.00 C+0 HETATM 38 O UNK 0 1.616 -6.466 5.197 0.00 0.00 O+0 HETATM 39 C UNK 0 0.473 -5.798 5.732 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.448 -6.863 6.343 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.591 -6.263 6.949 0.00 0.00 O+0 HETATM 42 C UNK 0 0.897 -4.757 6.779 0.00 0.00 C+0 HETATM 43 O UNK 0 -0.204 -3.979 7.265 0.00 0.00 O+0 HETATM 44 C UNK 0 1.902 -3.791 6.155 0.00 0.00 C+0 HETATM 45 O UNK 0 2.425 -2.905 7.159 0.00 0.00 O+0 HETATM 46 C UNK 0 3.058 -4.531 5.485 0.00 0.00 C+0 HETATM 47 O UNK 0 3.889 -3.552 4.833 0.00 0.00 O+0 HETATM 48 O UNK 0 2.410 -5.332 1.362 0.00 0.00 O+0 HETATM 49 C UNK 0 2.488 -2.345 2.094 0.00 0.00 C+0 HETATM 50 O UNK 0 3.865 -2.473 2.385 0.00 0.00 O+0 HETATM 51 C UNK 0 2.200 -0.836 1.966 0.00 0.00 C+0 HETATM 52 C UNK 0 1.316 -0.687 0.716 0.00 0.00 C+0 HETATM 53 C UNK 0 -0.153 -0.950 1.177 0.00 0.00 C+0 HETATM 54 C UNK 0 1.427 0.699 0.023 0.00 0.00 C+0 HETATM 55 C UNK 0 0.789 1.839 0.819 0.00 0.00 C+0 HETATM 56 C UNK 0 0.991 3.187 0.124 0.00 0.00 C+0 HETATM 57 O UNK 0 0.548 4.189 1.041 0.00 0.00 O+0 HETATM 58 C UNK 0 0.185 3.240 -1.194 0.00 0.00 C+0 HETATM 59 C UNK 0 0.320 4.557 -2.057 0.00 0.00 C+0 HETATM 60 C UNK 0 1.761 4.786 -2.565 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.053 5.814 -1.232 0.00 0.00 C+0 HETATM 62 C UNK 0 -5.670 7.879 -4.542 0.00 0.00 C+0 HETATM 63 O UNK 0 -5.829 9.283 -4.248 0.00 0.00 O+0 HETATM 64 C UNK 0 -6.759 7.081 -3.820 0.00 0.00 C+0 HETATM 65 O UNK 0 -7.996 7.817 -3.832 0.00 0.00 O+0 HETATM 66 C UNK 0 -6.328 6.827 -2.376 0.00 0.00 C+0 HETATM 67 O UNK 0 -7.374 6.161 -1.664 0.00 0.00 O+0 HETATM 68 H UNK 0 -4.748 6.067 -0.228 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.321 5.557 -1.154 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.793 7.250 -1.151 0.00 0.00 H+0 HETATM 71 H UNK 0 -5.339 4.907 -2.343 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.857 8.128 -3.357 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.801 7.726 -3.981 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.816 8.179 -6.979 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.102 9.838 -5.514 0.00 0.00 H+0 HETATM 76 H UNK 0 0.698 7.604 -5.319 0.00 0.00 H+0 HETATM 77 H UNK 0 0.650 9.374 -6.845 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.180 6.279 -7.933 0.00 0.00 H+0 HETATM 79 H UNK 0 1.533 5.225 -5.632 0.00 0.00 H+0 HETATM 80 H UNK 0 2.139 5.875 -7.167 0.00 0.00 H+0 HETATM 81 H UNK 0 0.214 3.818 -7.053 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.426 5.186 -4.822 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.706 4.492 -2.838 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.296 3.122 -4.854 0.00 0.00 H+0 HETATM 85 H UNK 0 0.428 3.184 -4.602 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.504 1.061 -3.837 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.644 1.862 -2.766 0.00 0.00 H+0 HETATM 88 H UNK 0 2.632 2.021 -2.028 0.00 0.00 H+0 HETATM 89 H UNK 0 1.952 1.085 -3.398 0.00 0.00 H+0 HETATM 90 H UNK 0 0.461 -0.700 -3.052 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.722 -0.654 -1.779 0.00 0.00 H+0 HETATM 92 H UNK 0 0.120 -2.618 -1.128 0.00 0.00 H+0 HETATM 93 H UNK 0 1.451 -2.478 -2.238 0.00 0.00 H+0 HETATM 94 H UNK 0 3.293 -0.593 -1.492 0.00 0.00 H+0 HETATM 95 H UNK 0 3.716 -2.274 -1.397 0.00 0.00 H+0 HETATM 96 H UNK 0 4.049 -1.205 -0.031 0.00 0.00 H+0 HETATM 97 H UNK 0 1.021 -3.348 0.939 0.00 0.00 H+0 HETATM 98 H UNK 0 1.105 -4.913 -0.948 0.00 0.00 H+0 HETATM 99 H UNK 0 2.531 -4.311 -1.836 0.00 0.00 H+0 HETATM 100 H UNK 0 2.512 -5.929 -1.142 0.00 0.00 H+0 HETATM 101 H UNK 0 4.795 -3.396 0.399 0.00 0.00 H+0 HETATM 102 H UNK 0 4.656 -4.758 -0.674 0.00 0.00 H+0 HETATM 103 H UNK 0 5.649 -5.868 1.136 0.00 0.00 H+0 HETATM 104 H UNK 0 4.915 -4.782 2.321 0.00 0.00 H+0 HETATM 105 H UNK 0 3.502 -6.912 0.653 0.00 0.00 H+0 HETATM 106 H UNK 0 2.057 -8.553 3.685 0.00 0.00 H+0 HETATM 107 H UNK 0 2.099 -8.590 1.913 0.00 0.00 H+0 HETATM 108 H UNK 0 1.249 -7.292 2.754 0.00 0.00 H+0 HETATM 109 H UNK 0 4.564 -8.755 3.680 0.00 0.00 H+0 HETATM 110 H UNK 0 4.632 -8.717 1.906 0.00 0.00 H+0 HETATM 111 H UNK 0 5.577 -7.571 2.884 0.00 0.00 H+0 HETATM 112 H UNK 0 1.988 -5.095 3.677 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.081 -5.301 4.924 0.00 0.00 H+0 HETATM 114 H UNK 0 0.085 -7.449 7.100 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.782 -7.559 5.566 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.175 -6.997 7.221 0.00 0.00 H+0 HETATM 117 H UNK 0 1.357 -5.246 7.647 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.950 -4.607 7.395 0.00 0.00 H+0 HETATM 119 H UNK 0 1.401 -3.140 5.427 0.00 0.00 H+0 HETATM 120 H UNK 0 1.638 -2.595 7.653 0.00 0.00 H+0 HETATM 121 H UNK 0 3.688 -5.016 6.242 0.00 0.00 H+0 HETATM 122 H UNK 0 4.120 -2.922 5.549 0.00 0.00 H+0 HETATM 123 H UNK 0 1.908 -2.771 2.920 0.00 0.00 H+0 HETATM 124 H UNK 0 3.943 -2.940 3.247 0.00 0.00 H+0 HETATM 125 H UNK 0 3.133 -0.266 1.867 0.00 0.00 H+0 HETATM 126 H UNK 0 1.715 -0.459 2.874 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.884 -0.789 0.382 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.430 -0.280 1.999 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.314 -1.960 1.561 0.00 0.00 H+0 HETATM 130 H UNK 0 2.498 0.942 -0.017 0.00 0.00 H+0 HETATM 131 H UNK 0 1.217 1.882 1.828 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.288 1.679 0.954 0.00 0.00 H+0 HETATM 133 H UNK 0 2.057 3.357 -0.053 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.374 3.994 1.280 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.871 3.212 -0.882 0.00 0.00 H+0 HETATM 136 H UNK 0 2.085 4.018 -3.270 0.00 0.00 H+0 HETATM 137 H UNK 0 1.850 5.748 -3.083 0.00 0.00 H+0 HETATM 138 H UNK 0 2.479 4.807 -1.739 0.00 0.00 H+0 HETATM 139 H UNK 0 0.716 6.057 -0.491 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.152 6.702 -1.866 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.004 5.677 -0.708 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.807 7.786 -5.625 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.788 9.424 -4.113 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.943 6.121 -4.318 0.00 0.00 H+0 HETATM 145 H UNK 0 -8.386 7.698 -4.718 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.162 7.782 -1.863 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.187 6.668 -1.863 0.00 0.00 H+0 CONECT 1 2 68 69 70 CONECT 2 3 66 1 71 CONECT 3 4 2 CONECT 4 62 3 5 72 CONECT 5 4 6 CONECT 6 15 7 5 73 CONECT 7 6 9 8 74 CONECT 8 7 75 CONECT 9 7 11 10 76 CONECT 10 9 77 CONECT 11 9 14 12 78 CONECT 12 13 11 79 80 CONECT 13 12 81 CONECT 14 11 15 CONECT 15 16 6 14 82 CONECT 16 15 17 CONECT 17 59 18 16 83 CONECT 18 19 17 84 85 CONECT 19 20 18 86 87 CONECT 20 19 22 58 21 CONECT 21 20 22 88 89 CONECT 22 23 54 20 21 CONECT 23 22 24 90 91 CONECT 24 23 25 92 93 CONECT 25 52 27 24 26 CONECT 26 25 94 95 96 CONECT 27 25 49 28 97 CONECT 28 30 48 27 29 CONECT 29 28 98 99 100 CONECT 30 31 28 101 102 CONECT 31 32 30 103 104 CONECT 32 48 31 33 105 CONECT 33 32 36 34 35 CONECT 34 33 106 107 108 CONECT 35 33 109 110 111 CONECT 36 37 33 CONECT 37 36 46 38 112 CONECT 38 39 37 CONECT 39 42 38 40 113 CONECT 40 41 39 114 115 CONECT 41 40 116 CONECT 42 44 39 43 117 CONECT 43 42 118 CONECT 44 46 42 45 119 CONECT 45 44 120 CONECT 46 37 44 47 121 CONECT 47 46 122 CONECT 48 32 28 CONECT 49 51 27 50 123 CONECT 50 49 124 CONECT 51 52 49 125 126 CONECT 52 54 25 51 53 CONECT 53 52 127 128 129 CONECT 54 52 22 55 130 CONECT 55 54 56 131 132 CONECT 56 58 55 57 133 CONECT 57 56 134 CONECT 58 20 56 59 135 CONECT 59 58 17 60 61 CONECT 60 59 136 137 138 CONECT 61 59 139 140 141 CONECT 62 64 4 63 142 CONECT 63 62 143 CONECT 64 66 62 65 144 CONECT 65 64 145 CONECT 66 64 2 67 146 CONECT 67 66 147 CONECT 68 1 CONECT 69 1 CONECT 70 1 CONECT 71 2 CONECT 72 4 CONECT 73 6 CONECT 74 7 CONECT 75 8 CONECT 76 9 CONECT 77 10 CONECT 78 11 CONECT 79 12 CONECT 80 12 CONECT 81 13 CONECT 82 15 CONECT 83 17 CONECT 84 18 CONECT 85 18 CONECT 86 19 CONECT 87 19 CONECT 88 21 CONECT 89 21 CONECT 90 23 CONECT 91 23 CONECT 92 24 CONECT 93 24 CONECT 94 26 CONECT 95 26 CONECT 96 26 CONECT 97 27 CONECT 98 29 CONECT 99 29 CONECT 100 29 CONECT 101 30 CONECT 102 30 CONECT 103 31 CONECT 104 31 CONECT 105 32 CONECT 106 34 CONECT 107 34 CONECT 108 34 CONECT 109 35 CONECT 110 35 CONECT 111 35 CONECT 112 37 CONECT 113 39 CONECT 114 40 CONECT 115 40 CONECT 116 41 CONECT 117 42 CONECT 118 43 CONECT 119 44 CONECT 120 45 CONECT 121 46 CONECT 122 47 CONECT 123 49 CONECT 124 50 CONECT 125 51 CONECT 126 51 CONECT 127 53 CONECT 128 53 CONECT 129 53 CONECT 130 54 CONECT 131 55 CONECT 132 55 CONECT 133 56 CONECT 134 57 CONECT 135 58 CONECT 136 60 CONECT 137 60 CONECT 138 60 CONECT 139 61 CONECT 140 61 CONECT 141 61 CONECT 142 62 CONECT 143 63 CONECT 144 64 CONECT 145 65 CONECT 146 66 CONECT 147 67 MASTER 0 0 0 0 0 0 0 0 147 0 310 0 END 3D PDB for NP0039256 (3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl]-25-O-beta-D-glu+)SMILES for NP0039256 (3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl]-25-O-beta-D-glu+)[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])O[C@](C([H])([H])[H])(C([H])([H])C2([H])[H])[C@@]2([H])[C@@]([H])(O[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]4([H])C([H])([H])[C@]([H])(O[H])[C@]5([H])[C@]6(C([H])([H])[C@@]46C([H])([H])C([H])([H])[C@]23C([H])([H])[H])C([H])([H])C([H])([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])C5(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0039256 (3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl]-25-O-beta-D-glu+)InChI=1S/C48H80O19/c1-20-28(53)31(56)34(59)39(61-20)65-36-33(58)30(55)24(18-50)63-41(36)64-26-10-12-48-19-47(48)14-13-44(6)38(22(52)16-45(44,7)25(47)15-21(51)37(48)42(26,2)3)46(8)11-9-27(66-46)43(4,5)67-40-35(60)32(57)29(54)23(17-49)62-40/h20-41,49-60H,9-19H2,1-8H3/t20-,21-,22-,23-,24+,25-,26-,27-,28-,29-,30+,31+,32+,33-,34+,35-,36+,37-,38-,39-,40+,41-,44+,45-,46+,47-,48+/m0/s1 Structure for NP0039256 (3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl]-25-O-beta-D-glu+)
3D Structure for NP0039256 (3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl]-25-O-beta-D-glu+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H80O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 961.1490 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 960.52938 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2R,5S)-2-methyl-5-(2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)oxolan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2R,5S)-2-methyl-5-(2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)oxolan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@]1([H])O[C@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])O[C@](C([H])([H])[H])(C([H])([H])C2([H])[H])[C@@]2([H])[C@@]([H])(O[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]4([H])C([H])([H])[C@]([H])(O[H])[C@]5([H])[C@]6(C([H])([H])[C@@]46C([H])([H])C([H])([H])[C@]23C([H])([H])[H])C([H])([H])C([H])([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])C5(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H80O19/c1-20-28(53)31(56)34(59)39(61-20)65-36-33(58)30(55)24(18-50)63-41(36)64-26-10-12-48-19-47(48)14-13-44(6)38(22(52)16-45(44,7)25(47)15-21(51)37(48)42(26,2)3)46(8)11-9-27(66-46)43(4,5)67-40-35(60)32(57)29(54)23(17-49)62-40/h20-41,49-60H,9-19H2,1-8H3/t20-,21-,22-,23-,24+,25-,26-,27-,28-,29-,30+,31+,32+,33-,34+,35-,36+,37-,38-,39-,40+,41-,44+,45-,46+,47-,48+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IMOHXPKDRZOWNT-HLWUBGEMSA-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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