Showing NP-Card for 3-O-beta-D-galactopyranosyl-(1-2)-[beta-D-xylopyranosyl-(1-3)]-beta-D-glu+ (NP0025793)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:49:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:50:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0025793 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3-O-beta-D-galactopyranosyl-(1-2)-[beta-D-xylopyranosyl-(1-3)]-beta-D-glu+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-O-beta-D-galactopyranosyl-(1-2)-[beta-D-xylopyranosyl-(1-3)]-beta-D-glu+ is found in Acanthophyllum squarrosum. It was first documented in 2001 (Gaidi, G., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0025793 (3-O-beta-D-galactopyranosyl-(1-2)-[beta-D-xylopyranosyl-(1-3)]-beta-D-glu+)
Mrv1652306192119493D
244256 0 0 0 0 999 V2000
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M END
3D MOL for NP0025793 (3-O-beta-D-galactopyranosyl-(1-2)-[beta-D-xylopyranosyl-(1-3)]-beta-D-glu+)
RDKit 3D
244256 0 0 0 0 0 0 0 0999 V2000
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-3.0684 1.6521 -0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7457 2.6380 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8412 3.4080 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5826 3.9650 2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5449 2.4902 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3303 4.6255 0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7805 3.8059 -1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4370 4.8546 -1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9560 4.0480 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5441 2.0138 -3.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1339 2.7532 -3.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4136 3.7699 -3.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0025 3.9566 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3154 2.9469 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9556 2.2053 0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3025 4.8741 -2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9544 4.4079 -2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1968 3.5588 -4.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5084 4.6799 -4.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9312 1.2097 -9.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4868 3.6223 -9.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0510 2.7731 -9.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0924 3.4233 -8.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
78 80 1 0
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107111 1 0
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113114 1 0
68114 1 0
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13 12 1 0
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29 30 1 0
40 41 1 0
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107109 1 1
34 36 1 0
57 55 1 6
34 33 1 0
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60 62 1 0
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109110 2 0
87 88 1 0
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44 42 1 0
22 42 1 0
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96105 1 0
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98101 1 0
96 95 1 0
105106 1 0
103104 1 0
22 21 1 0
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21 20 1 0
20 19 1 0
22 23 1 0
42 43 1 0
94 83 1 0
94 75 1 0
76 77 1 0
11 53 1 0
11 6 1 0
5 6 1 0
5121 1 0
121120 1 0
120 53 1 0
5 4 1 0
6 7 1 0
11 12 1 0
77 81 1 0
7 8 1 0
81 83 1 0
8 9 1 0
8 10 2 0
4 2 1 0
75 74 1 0
2 1 1 0
94 95 1 0
2 3 2 0
47 48 1 0
44 45 1 0
48 49 1 0
78 79 2 0
48 50 2 0
85 86 1 0
75 76 1 0
31 30 1 0
24 23 1 0
19 18 1 0
51 52 1 0
90 91 1 0
83 84 1 0
81 82 1 0
77 78 1 0
101102 1 0
98 99 1 0
121122 1 0
53 54 1 0
31148 1 6
34151 1 1
35152 1 0
36153 1 6
37154 1 0
38155 1 1
39156 1 0
33149 1 0
33150 1 0
24142 1 6
27145 1 1
28146 1 0
29147 1 6
40157 1 1
41158 1 0
26143 1 0
26144 1 0
19138 1 6
22141 1 6
42159 1 1
43160 1 0
44161 1 6
45162 1 0
21139 1 0
21140 1 0
52168 1 0
51167 1 6
15133 1 1
16134 1 0
16135 1 0
16136 1 0
13132 1 6
17137 1 1
46163 1 6
91207 1 0
90206 1 6
88204 1 1
85201 1 6
92208 1 1
93209 1 0
87202 1 0
87203 1 0
89205 1 0
83200 1 1
82199 1 0
81198 1 6
75195 1 1
94210 1 6
77196 1 6
80197 1 0
72192 1 0
72193 1 0
73194 1 1
71190 1 0
71191 1 0
111226 1 1
112227 1 0
112228 1 0
113229 1 0
113230 1 0
68186 1 1
66183 1 0
67184 1 0
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118237 1 0
118238 1 0
119239 1 0
119240 1 0
64182 1 6
58170 1 0
58171 1 0
59172 1 0
59173 1 0
63180 1 0
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108223 1 0
108224 1 0
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115232 1 0
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9128 1 0
9129 1 0
9130 1 0
1123 1 0
1124 1 0
1125 1 0
49164 1 0
49165 1 0
49166 1 0
M END
3D SDF for NP0025793 (3-O-beta-D-galactopyranosyl-(1-2)-[beta-D-xylopyranosyl-(1-3)]-beta-D-glu+)
Mrv1652306192119493D
244256 0 0 0 0 999 V2000
-2.6064 1.4607 -5.8069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9488 0.8254 -6.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5227 0.1097 -7.8008 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6340 1.1607 -7.0231 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1829 0.5932 -8.0819 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8639 -0.6909 -7.5661 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1578 -1.6539 -7.2203 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7021 -2.3198 -8.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7810 -3.2493 -7.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3351 -2.2050 -9.4412 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7736 -0.3779 -6.3521 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5917 -1.5002 -5.9474 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8959 -2.6239 -5.3937 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9805 -2.1990 -4.3853 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4636 -3.2377 -3.5483 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4392 -4.1953 -4.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5808 -3.9557 -2.7525 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4603 -3.4854 -1.3896 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9897 -4.3651 -0.3959 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2317 -5.5736 -0.3195 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1555 -5.3772 -0.0318 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4540 -4.2064 0.9184 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5911 -4.4161 1.7767 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8104 -4.7125 1.0762 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0378 -3.8293 -0.0172 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9646 -2.7842 0.2736 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3579 -3.3357 0.5946 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0692 -3.5864 -0.6274 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2947 -4.6386 1.4129 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3363 -4.6252 2.4094 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5569 -5.2325 1.9640 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1431 -4.4433 0.9234 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5703 -4.3174 1.0007 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2631 -5.6091 1.4458 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9450 -6.6482 0.5076 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7715 -6.0386 2.8351 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7522 -5.7001 3.8291 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4529 -5.3555 3.2080 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8181 -6.0988 4.2607 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9466 -4.7437 2.1257 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8741 -5.9585 2.8943 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7718 -3.9903 1.8062 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5364 -2.9465 2.7652 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9979 -3.6249 0.9633 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1755 -3.9466 1.7269 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9696 -3.5913 -3.3160 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9409 -4.5586 -2.8391 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2299 -4.1194 -2.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1094 -5.1748 -2.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6188 -3.0302 -3.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9565 -3.6112 -4.8467 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6525 -4.9544 -5.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7446 0.7699 -6.7616 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4766 1.2005 -5.6062 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6205 1.8872 -5.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1245 1.9694 -6.9940 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1629 2.6022 -4.6199 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5504 3.2237 -4.9622 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6692 2.1794 -4.9446 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8796 1.5739 -3.5367 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2405 0.0824 -3.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0549 2.2830 -2.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6113 1.7461 -2.6633 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3069 1.5662 -3.4639 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0656 1.5197 -2.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4100 0.3516 -2.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1020 0.1371 -1.7683 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5527 1.3690 -1.0215 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0572 1.1972 -0.5055 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9504 0.9843 -1.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0185 -0.0608 0.4104 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3076 -0.1631 1.2247 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5504 1.0812 2.0817 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7932 0.9774 2.7902 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8031 0.0115 3.8475 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7304 -1.0339 3.5294 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1018 -0.6635 3.7036 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5604 0.4426 2.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8863 1.5829 3.0378 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5543 0.0466 1.4551 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4188 -0.3096 5.1678 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1396 -1.3956 5.7874 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1440 -0.0657 5.9779 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4988 0.7242 7.1292 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2194 0.0669 8.3631 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2378 -0.9075 8.5894 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0747 -1.5685 9.8471 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1401 -0.5826 11.0128 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9133 -1.2574 12.2501 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0878 0.5101 10.8251 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2388 1.4965 11.8588 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2227 1.1582 9.4499 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1416 2.0935 9.2825 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1220 0.7295 5.1792 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9322 0.8067 5.9903 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2350 2.0443 5.8322 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8166 2.9858 6.7341 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1743 4.2709 6.6767 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9347 5.1964 7.6329 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3083 6.4683 7.7213 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3277 4.1738 7.0156 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5492 3.7575 8.3756 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0034 3.1387 6.1135 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3529 2.9034 6.5552 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2524 1.8062 6.1315 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8376 0.9306 5.1489 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5728 2.3794 1.2230 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8675 2.5203 0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5930 3.5229 2.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6159 3.9079 2.8861 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2606 2.4566 0.3764 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0929 3.7566 -0.4349 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3565 3.9147 -0.9120 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9052 2.7255 -1.7600 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2188 2.8066 -3.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5308 2.8130 -1.9425 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2261 2.9835 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9906 4.0314 -2.8070 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1706 3.7532 -4.3032 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0468 1.9062 -7.2774 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2711 1.6114 -8.4391 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6830 2.9274 -8.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6669 1.1933 -5.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5222 2.5482 -5.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1427 1.0948 -4.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4343 0.3938 -8.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5028 -1.1269 -8.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4066 -2.7593 -7.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4191 -3.5095 -8.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3330 -4.1568 -7.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1934 -2.7200 -2.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7082 -5.7198 0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9310 -2.5648 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4227 -5.5220 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.9079 -4.0367 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.3508 -5.4785 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6473 -4.3596 3.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.6400 1.0450 -1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6305 2.7505 -2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4052 0.5768 -3.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8156 -0.5257 -2.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2318 -0.6890 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4007 -0.2128 -2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1308 1.3940 -0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8253 -0.0584 1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1368 -0.1279 11.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8128 -0.5461 12.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0805 0.0956 10.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6602 2.2370 11.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1476 1.7459 9.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0250 2.2235 8.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5085 1.7435 5.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3499 2.3969 4.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2777 4.6677 5.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9979 4.7622 8.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9631 5.3299 7.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9003 7.0405 8.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8296 5.1408 6.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2897 4.5097 8.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0712 3.5136 5.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3043 2.9335 7.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3718 1.3067 7.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8034 1.0054 5.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0684 1.6521 -0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7457 2.6380 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8412 3.4080 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5826 3.9650 2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5449 2.4902 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3303 4.6255 0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7805 3.8059 -1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4370 4.8546 -1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9560 4.0480 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5441 2.0138 -3.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1339 2.7532 -3.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4136 3.7699 -3.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0025 3.9566 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3154 2.9469 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9556 2.2053 0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3025 4.8741 -2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9544 4.4079 -2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1968 3.5588 -4.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5084 4.6799 -4.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9312 1.2097 -9.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4868 3.6223 -9.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0510 2.7731 -9.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0924 3.4233 -8.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
78 80 1 0 0 0 0
72 73 1 0 0 0 0
34 35 1 0 0 0 0
40 24 1 0 0 0 0
40 29 1 0 0 0 0
27 29 1 0 0 0 0
72 71 1 0 0 0 0
73107 1 0 0 0 0
107111 1 0 0 0 0
69 71 1 0 0 0 0
69111 1 0 0 0 0
27 26 1 0 0 0 0
26 25 1 0 0 0 0
25 24 1 0 0 0 0
69 68 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
113114 1 0 0 0 0
68114 1 0 0 0 0
27 28 1 0 0 0 0
46 51 1 0 0 0 0
46 17 1 0 0 0 0
15 17 1 0 0 0 0
68 67 1 0 0 0 0
114116 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
65116 1 0 0 0 0
15 14 1 0 0 0 0
14 13 1 0 0 0 0
13 51 1 0 0 0 0
65 64 1 0 0 0 0
116118 1 0 0 0 0
118119 1 0 0 0 0
119 57 1 0 0 0 0
64 57 1 0 0 0 0
13 12 1 0 0 0 0
15 16 1 0 0 0 0
17 18 1 0 0 0 0
46 47 1 0 0 0 0
29 30 1 0 0 0 0
40 41 1 0 0 0 0
64 63 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 63 1 0 0 0 0
73 74 1 0 0 0 0
36 37 1 0 0 0 0
107108 1 0 0 0 0
38 39 1 0 0 0 0
114115 1 6 0 0 0
60 61 1 6 0 0 0
38 31 1 0 0 0 0
116117 1 1 0 0 0
38 36 1 0 0 0 0
107109 1 1 0 0 0
34 36 1 0 0 0 0
57 55 1 6 0 0 0
34 33 1 0 0 0 0
55 54 1 0 0 0 0
92 90 1 0 0 0 0
55 56 2 0 0 0 0
92 85 1 0 0 0 0
69 70 1 6 0 0 0
60 62 1 0 0 0 0
86 87 1 0 0 0 0
109110 2 0 0 0 0
87 88 1 0 0 0 0
109225 1 0 0 0 0
88 90 1 0 0 0 0
85 84 1 0 0 0 0
92 93 1 0 0 0 0
33 32 1 0 0 0 0
88 89 1 0 0 0 0
32 31 1 0 0 0 0
44 19 1 0 0 0 0
44 42 1 0 0 0 0
22 42 1 0 0 0 0
103101 1 0 0 0 0
103105 1 0 0 0 0
96105 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98101 1 0 0 0 0
96 95 1 0 0 0 0
105106 1 0 0 0 0
103104 1 0 0 0 0
22 21 1 0 0 0 0
99100 1 0 0 0 0
21 20 1 0 0 0 0
20 19 1 0 0 0 0
22 23 1 0 0 0 0
42 43 1 0 0 0 0
94 83 1 0 0 0 0
94 75 1 0 0 0 0
76 77 1 0 0 0 0
11 53 1 0 0 0 0
11 6 1 0 0 0 0
5 6 1 0 0 0 0
5121 1 0 0 0 0
121120 1 0 0 0 0
120 53 1 0 0 0 0
5 4 1 0 0 0 0
6 7 1 0 0 0 0
11 12 1 0 0 0 0
77 81 1 0 0 0 0
7 8 1 0 0 0 0
81 83 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
4 2 1 0 0 0 0
75 74 1 0 0 0 0
2 1 1 0 0 0 0
94 95 1 0 0 0 0
2 3 2 0 0 0 0
47 48 1 0 0 0 0
44 45 1 0 0 0 0
48 49 1 0 0 0 0
78 79 2 0 0 0 0
48 50 2 0 0 0 0
85 86 1 0 0 0 0
75 76 1 0 0 0 0
31 30 1 0 0 0 0
24 23 1 0 0 0 0
19 18 1 0 0 0 0
51 52 1 0 0 0 0
90 91 1 0 0 0 0
83 84 1 0 0 0 0
81 82 1 0 0 0 0
77 78 1 0 0 0 0
101102 1 0 0 0 0
98 99 1 0 0 0 0
121122 1 0 0 0 0
53 54 1 0 0 0 0
31148 1 6 0 0 0
34151 1 1 0 0 0
35152 1 0 0 0 0
36153 1 6 0 0 0
37154 1 0 0 0 0
38155 1 1 0 0 0
39156 1 0 0 0 0
33149 1 0 0 0 0
33150 1 0 0 0 0
24142 1 6 0 0 0
27145 1 1 0 0 0
28146 1 0 0 0 0
29147 1 6 0 0 0
40157 1 1 0 0 0
41158 1 0 0 0 0
26143 1 0 0 0 0
26144 1 0 0 0 0
19138 1 6 0 0 0
22141 1 6 0 0 0
42159 1 1 0 0 0
43160 1 0 0 0 0
44161 1 6 0 0 0
45162 1 0 0 0 0
21139 1 0 0 0 0
21140 1 0 0 0 0
52168 1 0 0 0 0
51167 1 6 0 0 0
15133 1 1 0 0 0
16134 1 0 0 0 0
16135 1 0 0 0 0
16136 1 0 0 0 0
13132 1 6 0 0 0
17137 1 1 0 0 0
46163 1 6 0 0 0
91207 1 0 0 0 0
90206 1 6 0 0 0
88204 1 1 0 0 0
85201 1 6 0 0 0
92208 1 1 0 0 0
93209 1 0 0 0 0
87202 1 0 0 0 0
87203 1 0 0 0 0
89205 1 0 0 0 0
83200 1 1 0 0 0
82199 1 0 0 0 0
81198 1 6 0 0 0
75195 1 1 0 0 0
94210 1 6 0 0 0
77196 1 6 0 0 0
80197 1 0 0 0 0
72192 1 0 0 0 0
72193 1 0 0 0 0
73194 1 1 0 0 0
71190 1 0 0 0 0
71191 1 0 0 0 0
111226 1 1 0 0 0
112227 1 0 0 0 0
112228 1 0 0 0 0
113229 1 0 0 0 0
113230 1 0 0 0 0
68186 1 1 0 0 0
66183 1 0 0 0 0
67184 1 0 0 0 0
67185 1 0 0 0 0
118237 1 0 0 0 0
118238 1 0 0 0 0
119239 1 0 0 0 0
119240 1 0 0 0 0
64182 1 6 0 0 0
58170 1 0 0 0 0
58171 1 0 0 0 0
59172 1 0 0 0 0
59173 1 0 0 0 0
63180 1 0 0 0 0
63181 1 0 0 0 0
108222 1 0 0 0 0
108223 1 0 0 0 0
108224 1 0 0 0 0
115231 1 0 0 0 0
115232 1 0 0 0 0
115233 1 0 0 0 0
61174 1 0 0 0 0
61175 1 0 0 0 0
61176 1 0 0 0 0
117234 1 0 0 0 0
117235 1 0 0 0 0
117236 1 0 0 0 0
70187 1 0 0 0 0
70188 1 0 0 0 0
70189 1 0 0 0 0
62177 1 0 0 0 0
62178 1 0 0 0 0
62179 1 0 0 0 0
102217 1 0 0 0 0
101216 1 1 0 0 0
96211 1 6 0 0 0
99213 1 0 0 0 0
99214 1 0 0 0 0
98212 1 6 0 0 0
105220 1 1 0 0 0
106221 1 0 0 0 0
103218 1 6 0 0 0
104219 1 0 0 0 0
100215 1 0 0 0 0
53169 1 6 0 0 0
5126 1 6 0 0 0
6127 1 6 0 0 0
11131 1 1 0 0 0
122242 1 0 0 0 0
122243 1 0 0 0 0
122244 1 0 0 0 0
121241 1 6 0 0 0
9128 1 0 0 0 0
9129 1 0 0 0 0
9130 1 0 0 0 0
1123 1 0 0 0 0
1124 1 0 0 0 0
1125 1 0 0 0 0
49164 1 0 0 0 0
49165 1 0 0 0 0
49166 1 0 0 0 0
M END
> <DATABASE_ID>
NP0025793
> <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])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]7([H])O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C([H])=O)C([H])([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[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C80H122O42/c1-29-56(116-68-51(96)47(92)40(27-107-68)114-69-54(99)58(38(88)26-106-69)117-66-49(94)44(89)36(86)24-104-66)60(111-32(4)84)55(100)71(108-29)121-64-62(112-33(5)85)57(110-31(3)83)30(2)109-72(64)122-74(103)80-20-18-75(6,7)22-35(80)34-12-13-42-76(8)16-15-43(77(9,28-82)41(76)14-17-79(42,11)78(34,10)19-21-80)115-73-63(120-70-52(97)48(93)46(91)39(23-81)113-70)59(53(98)61(119-73)65(101)102)118-67-50(95)45(90)37(87)25-105-67/h12,28-30,35-64,66-73,81,86-100H,13-27H2,1-11H3,(H,101,102)/t29-,30+,35-,36+,37+,38+,39-,40+,41+,42+,43-,44-,45-,46+,47-,48+,49+,50+,51+,52-,53-,54+,55+,56-,57-,58-,59-,60-,61-,62-,63+,64+,66-,67-,68-,69-,70+,71-,72-,73+,76-,77-,78+,79+,80-/m0/s1
> <INCHI_KEY>
PUHPPDLMRUDFLF-BMHJZPPMSA-N
> <FORMULA>
C80H122O42
> <MOLECULAR_WEIGHT>
1755.814
> <EXACT_MASS>
1754.741067968
> <JCHEM_ACCEPTOR_COUNT>
38
> <JCHEM_ATOM_COUNT>
244
> <JCHEM_AVERAGE_POLARIZABILITY>
175.8248541084862
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-4,5-bis(acetyloxy)-3-{[(2S,3R,4S,5S,6S)-4-(acetyloxy)-5-{[(2S,3R,4R,5R)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.93
> <JCHEM_LOGP>
-2.7771973626666724
> <ALOGPS_LOGS>
-3.09
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.587492082496906
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2818261813305667
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9470640175908587
> <JCHEM_POLAR_SURFACE_AREA>
621.7000000000003
> <JCHEM_REFRACTIVITY>
394.1250999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.43e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-4,5-bis(acetyloxy)-3-{[(2S,3R,4S,5S,6S)-4-(acetyloxy)-5-{[(2S,3R,4R,5R)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0025793 (3-O-beta-D-galactopyranosyl-(1-2)-[beta-D-xylopyranosyl-(1-3)]-beta-D-glu+)
RDKit 3D
244256 0 0 0 0 0 0 0 0999 V2000
-2.6064 1.4607 -5.8069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9488 0.8254 -6.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5227 0.1097 -7.8008 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6340 1.1607 -7.0231 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1829 0.5932 -8.0819 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8639 -0.6909 -7.5661 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1578 -1.6539 -7.2203 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7021 -2.3198 -8.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7810 -3.2493 -7.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3351 -2.2050 -9.4412 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7736 -0.3779 -6.3521 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5917 -1.5002 -5.9474 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8959 -2.6239 -5.3937 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9805 -2.1990 -4.3853 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4636 -3.2377 -3.5483 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4392 -4.1953 -4.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5808 -3.9557 -2.7525 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4603 -3.4854 -1.3896 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9897 -4.3651 -0.3959 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2317 -5.5736 -0.3195 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1555 -5.3772 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4540 -4.2064 0.9184 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5911 -4.4161 1.7767 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8104 -4.7125 1.0762 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0378 -3.8293 -0.0172 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9646 -2.7842 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3579 -3.3357 0.5946 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0692 -3.5864 -0.6274 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2947 -4.6386 1.4129 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3363 -4.6252 2.4094 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5569 -5.2325 1.9640 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1431 -4.4433 0.9234 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5703 -4.3174 1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2631 -5.6091 1.4458 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9450 -6.6482 0.5076 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7715 -6.0386 2.8351 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7522 -5.7001 3.8291 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4529 -5.3555 3.2080 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8181 -6.0988 4.2607 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9466 -4.7437 2.1257 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8741 -5.9585 2.8943 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7718 -3.9903 1.8062 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5364 -2.9465 2.7652 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9979 -3.6249 0.9633 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1755 -3.9466 1.7269 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9696 -3.5913 -3.3160 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9409 -4.5586 -2.8391 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2299 -4.1194 -2.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1094 -5.1748 -2.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6188 -3.0302 -3.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9565 -3.6112 -4.8467 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6525 -4.9544 -5.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7446 0.7699 -6.7616 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4766 1.2005 -5.6062 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6205 1.8872 -5.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1245 1.9694 -6.9940 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1629 2.6022 -4.6199 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5504 3.2237 -4.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6692 2.1794 -4.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8796 1.5739 -3.5367 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2405 0.0824 -3.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0549 2.2830 -2.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6113 1.7461 -2.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3069 1.5662 -3.4639 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0656 1.5197 -2.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4100 0.3516 -2.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1020 0.1371 -1.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5527 1.3690 -1.0215 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0572 1.1972 -0.5055 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9504 0.9843 -1.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0185 -0.0608 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0025793 (3-O-beta-D-galactopyranosyl-(1-2)-[beta-D-xylopyranosyl-(1-3)]-beta-D-glu+)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -2.606 1.461 -5.807 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.949 0.825 -6.994 0.00 0.00 C+0 HETATM 3 O UNK 0 -2.523 0.110 -7.801 0.00 0.00 O+0 HETATM 4 O UNK 0 -0.634 1.161 -7.023 0.00 0.00 O+0 HETATM 5 C UNK 0 0.183 0.593 -8.082 0.00 0.00 C+0 HETATM 6 C UNK 0 0.864 -0.691 -7.566 0.00 0.00 C+0 HETATM 7 O UNK 0 -0.158 -1.654 -7.220 0.00 0.00 O+0 HETATM 8 C UNK 0 -0.702 -2.320 -8.280 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.781 -3.249 -7.819 0.00 0.00 C+0 HETATM 10 O UNK 0 -0.335 -2.205 -9.441 0.00 0.00 O+0 HETATM 11 C UNK 0 1.774 -0.378 -6.352 0.00 0.00 C+0 HETATM 12 O UNK 0 2.592 -1.500 -5.947 0.00 0.00 O+0 HETATM 13 C UNK 0 1.896 -2.624 -5.394 0.00 0.00 C+0 HETATM 14 O UNK 0 0.981 -2.199 -4.385 0.00 0.00 O+0 HETATM 15 C UNK 0 0.464 -3.238 -3.548 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.439 -4.195 -4.322 0.00 0.00 C+0 HETATM 17 C UNK 0 1.581 -3.956 -2.753 0.00 0.00 C+0 HETATM 18 O UNK 0 1.460 -3.485 -1.390 0.00 0.00 O+0 HETATM 19 C UNK 0 1.990 -4.365 -0.396 0.00 0.00 C+0 HETATM 20 O UNK 0 1.232 -5.574 -0.320 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.156 -5.377 -0.032 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.454 -4.206 0.918 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.591 -4.416 1.777 0.00 0.00 O+0 HETATM 24 C UNK 0 -2.810 -4.713 1.076 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.038 -3.829 -0.017 0.00 0.00 O+0 HETATM 26 C UNK 0 -3.965 -2.784 0.274 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.358 -3.336 0.595 0.00 0.00 C+0 HETATM 28 O UNK 0 -6.069 -3.586 -0.627 0.00 0.00 O+0 HETATM 29 C UNK 0 -5.295 -4.639 1.413 0.00 0.00 C+0 HETATM 30 O UNK 0 -6.336 -4.625 2.409 0.00 0.00 O+0 HETATM 31 C UNK 0 -7.557 -5.232 1.964 0.00 0.00 C+0 HETATM 32 O UNK 0 -8.143 -4.443 0.923 0.00 0.00 O+0 HETATM 33 C UNK 0 -9.570 -4.317 1.001 0.00 0.00 C+0 HETATM 34 C UNK 0 -10.263 -5.609 1.446 0.00 0.00 C+0 HETATM 35 O UNK 0 -9.945 -6.648 0.508 0.00 0.00 O+0 HETATM 36 C UNK 0 -9.771 -6.039 2.835 0.00 0.00 C+0 HETATM 37 O UNK 0 -10.752 -5.700 3.829 0.00 0.00 O+0 HETATM 38 C UNK 0 -8.453 -5.356 3.208 0.00 0.00 C+0 HETATM 39 O UNK 0 -7.818 -6.099 4.261 0.00 0.00 O+0 HETATM 40 C UNK 0 -3.947 -4.744 2.126 0.00 0.00 C+0 HETATM 41 O UNK 0 -3.874 -5.958 2.894 0.00 0.00 O+0 HETATM 42 C UNK 0 0.772 -3.990 1.806 0.00 0.00 C+0 HETATM 43 O UNK 0 0.536 -2.946 2.765 0.00 0.00 O+0 HETATM 44 C UNK 0 1.998 -3.625 0.963 0.00 0.00 C+0 HETATM 45 O UNK 0 3.176 -3.947 1.727 0.00 0.00 O+0 HETATM 46 C UNK 0 2.970 -3.591 -3.316 0.00 0.00 C+0 HETATM 47 O UNK 0 3.941 -4.559 -2.839 0.00 0.00 O+0 HETATM 48 C UNK 0 5.230 -4.119 -2.788 0.00 0.00 C+0 HETATM 49 C UNK 0 6.109 -5.175 -2.192 0.00 0.00 C+0 HETATM 50 O UNK 0 5.619 -3.030 -3.181 0.00 0.00 O+0 HETATM 51 C UNK 0 2.957 -3.611 -4.847 0.00 0.00 C+0 HETATM 52 O UNK 0 2.652 -4.954 -5.284 0.00 0.00 O+0 HETATM 53 C UNK 0 2.745 0.770 -6.762 0.00 0.00 C+0 HETATM 54 O UNK 0 3.477 1.200 -5.606 0.00 0.00 O+0 HETATM 55 C UNK 0 4.620 1.887 -5.880 0.00 0.00 C+0 HETATM 56 O UNK 0 5.125 1.969 -6.994 0.00 0.00 O+0 HETATM 57 C UNK 0 5.163 2.602 -4.620 0.00 0.00 C+0 HETATM 58 C UNK 0 6.550 3.224 -4.962 0.00 0.00 C+0 HETATM 59 C UNK 0 7.669 2.179 -4.945 0.00 0.00 C+0 HETATM 60 C UNK 0 7.880 1.574 -3.537 0.00 0.00 C+0 HETATM 61 C UNK 0 8.241 0.082 -3.672 0.00 0.00 C+0 HETATM 62 C UNK 0 9.055 2.283 -2.835 0.00 0.00 C+0 HETATM 63 C UNK 0 6.611 1.746 -2.663 0.00 0.00 C+0 HETATM 64 C UNK 0 5.307 1.566 -3.464 0.00 0.00 C+0 HETATM 65 C UNK 0 4.066 1.520 -2.571 0.00 0.00 C+0 HETATM 66 C UNK 0 3.410 0.352 -2.455 0.00 0.00 C+0 HETATM 67 C UNK 0 2.102 0.137 -1.768 0.00 0.00 C+0 HETATM 68 C UNK 0 1.553 1.369 -1.022 0.00 0.00 C+0 HETATM 69 C UNK 0 0.057 1.197 -0.505 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.950 0.984 -1.665 0.00 0.00 C+0 HETATM 71 C UNK 0 -0.019 -0.061 0.410 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.308 -0.163 1.225 0.00 0.00 C+0 HETATM 73 C UNK 0 -1.550 1.081 2.082 0.00 0.00 C+0 HETATM 74 O UNK 0 -2.793 0.977 2.790 0.00 0.00 O+0 HETATM 75 C UNK 0 -2.803 0.012 3.848 0.00 0.00 C+0 HETATM 76 O UNK 0 -3.730 -1.034 3.529 0.00 0.00 O+0 HETATM 77 C UNK 0 -5.102 -0.664 3.704 0.00 0.00 C+0 HETATM 78 C UNK 0 -5.560 0.443 2.748 0.00 0.00 C+0 HETATM 79 O UNK 0 -5.886 1.583 3.038 0.00 0.00 O+0 HETATM 80 O UNK 0 -5.554 0.047 1.455 0.00 0.00 O+0 HETATM 81 C UNK 0 -5.419 -0.310 5.168 0.00 0.00 C+0 HETATM 82 O UNK 0 -6.140 -1.396 5.787 0.00 0.00 O+0 HETATM 83 C UNK 0 -4.144 -0.066 5.978 0.00 0.00 C+0 HETATM 84 O UNK 0 -4.499 0.724 7.129 0.00 0.00 O+0 HETATM 85 C UNK 0 -4.219 0.067 8.363 0.00 0.00 C+0 HETATM 86 O UNK 0 -5.238 -0.908 8.589 0.00 0.00 O+0 HETATM 87 C UNK 0 -5.075 -1.569 9.847 0.00 0.00 C+0 HETATM 88 C UNK 0 -5.140 -0.583 11.013 0.00 0.00 C+0 HETATM 89 O UNK 0 -4.913 -1.257 12.250 0.00 0.00 O+0 HETATM 90 C UNK 0 -4.088 0.510 10.825 0.00 0.00 C+0 HETATM 91 O UNK 0 -4.239 1.496 11.859 0.00 0.00 O+0 HETATM 92 C UNK 0 -4.223 1.158 9.450 0.00 0.00 C+0 HETATM 93 O UNK 0 -3.142 2.094 9.283 0.00 0.00 O+0 HETATM 94 C UNK 0 -3.122 0.730 5.179 0.00 0.00 C+0 HETATM 95 O UNK 0 -1.932 0.807 5.990 0.00 0.00 O+0 HETATM 96 C UNK 0 -1.235 2.044 5.832 0.00 0.00 C+0 HETATM 97 O UNK 0 -1.817 2.986 6.734 0.00 0.00 O+0 HETATM 98 C UNK 0 -1.174 4.271 6.677 0.00 0.00 C+0 HETATM 99 C UNK 0 -1.935 5.196 7.633 0.00 0.00 C+0 HETATM 100 O UNK 0 -1.308 6.468 7.721 0.00 0.00 O+0 HETATM 101 C UNK 0 0.328 4.174 7.016 0.00 0.00 C+0 HETATM 102 O UNK 0 0.549 3.757 8.376 0.00 0.00 O+0 HETATM 103 C UNK 0 1.003 3.139 6.114 0.00 0.00 C+0 HETATM 104 O UNK 0 2.353 2.903 6.555 0.00 0.00 O+0 HETATM 105 C UNK 0 0.252 1.806 6.131 0.00 0.00 C+0 HETATM 106 O UNK 0 0.838 0.931 5.149 0.00 0.00 O+0 HETATM 107 C UNK 0 -1.573 2.379 1.223 0.00 0.00 C+0 HETATM 108 C UNK 0 -2.868 2.520 0.401 0.00 0.00 C+0 HETATM 109 C UNK 0 -1.593 3.523 2.246 0.00 0.00 C+0 HETATM 110 O UNK 0 -0.616 3.908 2.886 0.00 0.00 O+0 HETATM 111 C UNK 0 -0.261 2.457 0.376 0.00 0.00 C+0 HETATM 112 C UNK 0 -0.093 3.757 -0.435 0.00 0.00 C+0 HETATM 113 C UNK 0 1.357 3.915 -0.912 0.00 0.00 C+0 HETATM 114 C UNK 0 1.905 2.725 -1.760 0.00 0.00 C+0 HETATM 115 C UNK 0 1.219 2.807 -3.149 0.00 0.00 C+0 HETATM 116 C UNK 0 3.531 2.813 -1.942 0.00 0.00 C+0 HETATM 117 C UNK 0 4.226 2.983 -0.556 0.00 0.00 C+0 HETATM 118 C UNK 0 3.991 4.031 -2.807 0.00 0.00 C+0 HETATM 119 C UNK 0 4.171 3.753 -4.303 0.00 0.00 C+0 HETATM 120 O UNK 0 2.047 1.906 -7.277 0.00 0.00 O+0 HETATM 121 C UNK 0 1.271 1.611 -8.439 0.00 0.00 C+0 HETATM 122 C UNK 0 0.683 2.927 -8.935 0.00 0.00 C+0 HETATM 123 H UNK 0 -3.667 1.193 -5.794 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.522 2.548 -5.874 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.143 1.095 -4.887 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.434 0.394 -8.965 0.00 0.00 H+0 HETATM 127 H UNK 0 1.503 -1.127 -8.347 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.407 -2.759 -7.069 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.419 -3.510 -8.669 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.333 -4.157 -7.409 0.00 0.00 H+0 HETATM 131 H UNK 0 1.177 -0.054 -5.491 0.00 0.00 H+0 HETATM 132 H UNK 0 1.351 -3.119 -6.202 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.193 -2.720 -2.837 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.929 -4.902 -3.644 0.00 0.00 H+0 HETATM 135 H UNK 0 0.106 -4.771 -5.074 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.214 -3.633 -4.852 0.00 0.00 H+0 HETATM 137 H UNK 0 1.417 -5.040 -2.760 0.00 0.00 H+0 HETATM 138 H UNK 0 3.018 -4.637 -0.645 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.692 -5.241 -0.977 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.518 -6.320 0.393 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.636 -3.286 0.350 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.708 -5.720 0.657 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.575 -2.202 1.113 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.003 -2.127 -0.601 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.931 -2.565 1.119 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.964 -3.878 -0.350 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.423 -5.522 0.773 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.330 -6.234 1.576 0.00 0.00 H+0 HETATM 149 H UNK 0 -9.908 -4.037 -0.003 0.00 0.00 H+0 HETATM 150 H UNK 0 -9.812 -3.486 1.673 0.00 0.00 H+0 HETATM 151 H UNK 0 -11.351 -5.479 1.440 0.00 0.00 H+0 HETATM 152 H UNK 0 -10.322 -6.394 -0.353 0.00 0.00 H+0 HETATM 153 H UNK 0 -9.660 -7.129 2.877 0.00 0.00 H+0 HETATM 154 H UNK 0 -10.367 -5.991 4.679 0.00 0.00 H+0 HETATM 155 H UNK 0 -8.647 -4.360 3.627 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.896 -5.769 4.289 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.840 -3.926 2.849 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.004 -5.948 3.335 0.00 0.00 H+0 HETATM 159 H UNK 0 0.966 -4.892 2.402 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.355 -3.123 3.124 0.00 0.00 H+0 HETATM 161 H UNK 0 2.044 -2.542 0.795 0.00 0.00 H+0 HETATM 162 H UNK 0 3.074 -3.466 2.572 0.00 0.00 H+0 HETATM 163 H UNK 0 3.245 -2.603 -2.938 0.00 0.00 H+0 HETATM 164 H UNK 0 7.134 -4.798 -2.129 0.00 0.00 H+0 HETATM 165 H UNK 0 6.101 -6.065 -2.827 0.00 0.00 H+0 HETATM 166 H UNK 0 5.766 -5.417 -1.184 0.00 0.00 H+0 HETATM 167 H UNK 0 3.946 -3.385 -5.260 0.00 0.00 H+0 HETATM 168 H UNK 0 3.355 -5.527 -4.922 0.00 0.00 H+0 HETATM 169 H UNK 0 3.442 0.383 -7.517 0.00 0.00 H+0 HETATM 170 H UNK 0 6.528 3.708 -5.947 0.00 0.00 H+0 HETATM 171 H UNK 0 6.797 4.019 -4.247 0.00 0.00 H+0 HETATM 172 H UNK 0 7.426 1.391 -5.668 0.00 0.00 H+0 HETATM 173 H UNK 0 8.597 2.638 -5.309 0.00 0.00 H+0 HETATM 174 H UNK 0 7.439 -0.486 -4.155 0.00 0.00 H+0 HETATM 175 H UNK 0 8.423 -0.372 -2.691 0.00 0.00 H+0 HETATM 176 H UNK 0 9.147 -0.050 -4.273 0.00 0.00 H+0 HETATM 177 H UNK 0 9.207 1.888 -1.824 0.00 0.00 H+0 HETATM 178 H UNK 0 8.875 3.361 -2.750 0.00 0.00 H+0 HETATM 179 H UNK 0 9.990 2.146 -3.389 0.00 0.00 H+0 HETATM 180 H UNK 0 6.640 1.045 -1.819 0.00 0.00 H+0 HETATM 181 H UNK 0 6.630 2.751 -2.227 0.00 0.00 H+0 HETATM 182 H UNK 0 5.405 0.577 -3.935 0.00 0.00 H+0 HETATM 183 H UNK 0 3.816 -0.526 -2.953 0.00 0.00 H+0 HETATM 184 H UNK 0 2.232 -0.689 -1.060 0.00 0.00 H+0 HETATM 185 H UNK 0 1.401 -0.213 -2.529 0.00 0.00 H+0 HETATM 186 H UNK 0 2.131 1.394 -0.088 0.00 0.00 H+0 HETATM 187 H UNK 0 -1.774 0.319 -1.392 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.418 1.911 -2.002 0.00 0.00 H+0 HETATM 189 H UNK 0 -0.496 0.517 -2.541 0.00 0.00 H+0 HETATM 190 H UNK 0 0.825 -0.058 1.113 0.00 0.00 H+0 HETATM 191 H UNK 0 0.083 -0.972 -0.192 0.00 0.00 H+0 HETATM 192 H UNK 0 -2.173 -0.348 0.581 0.00 0.00 H+0 HETATM 193 H UNK 0 -1.246 -1.053 1.860 0.00 0.00 H+0 HETATM 194 H UNK 0 -0.740 1.162 2.819 0.00 0.00 H+0 HETATM 195 H UNK 0 -1.823 -0.471 3.934 0.00 0.00 H+0 HETATM 196 H UNK 0 -5.695 -1.546 3.432 0.00 0.00 H+0 HETATM 197 H UNK 0 -5.835 0.843 0.957 0.00 0.00 H+0 HETATM 198 H UNK 0 -6.097 0.548 5.242 0.00 0.00 H+0 HETATM 199 H UNK 0 -6.152 -1.210 6.752 0.00 0.00 H+0 HETATM 200 H UNK 0 -3.710 -1.024 6.296 0.00 0.00 H+0 HETATM 201 H UNK 0 -3.230 -0.407 8.317 0.00 0.00 H+0 HETATM 202 H UNK 0 -4.131 -2.129 9.850 0.00 0.00 H+0 HETATM 203 H UNK 0 -5.873 -2.312 9.945 0.00 0.00 H+0 HETATM 204 H UNK 0 -6.137 -0.128 11.064 0.00 0.00 H+0 HETATM 205 H UNK 0 -4.813 -0.546 12.915 0.00 0.00 H+0 HETATM 206 H UNK 0 -3.080 0.096 10.959 0.00 0.00 H+0 HETATM 207 H UNK 0 -3.660 2.237 11.584 0.00 0.00 H+0 HETATM 208 H UNK 0 -5.148 1.746 9.400 0.00 0.00 H+0 HETATM 209 H UNK 0 -3.025 2.224 8.315 0.00 0.00 H+0 HETATM 210 H UNK 0 -3.509 1.744 5.006 0.00 0.00 H+0 HETATM 211 H UNK 0 -1.350 2.397 4.804 0.00 0.00 H+0 HETATM 212 H UNK 0 -1.278 4.668 5.658 0.00 0.00 H+0 HETATM 213 H UNK 0 -1.998 4.762 8.637 0.00 0.00 H+0 HETATM 214 H UNK 0 -2.963 5.330 7.278 0.00 0.00 H+0 HETATM 215 H UNK 0 -1.900 7.040 8.243 0.00 0.00 H+0 HETATM 216 H UNK 0 0.830 5.141 6.897 0.00 0.00 H+0 HETATM 217 H UNK 0 0.290 4.510 8.940 0.00 0.00 H+0 HETATM 218 H UNK 0 1.071 3.514 5.086 0.00 0.00 H+0 HETATM 219 H UNK 0 2.304 2.934 7.534 0.00 0.00 H+0 HETATM 220 H UNK 0 0.372 1.307 7.101 0.00 0.00 H+0 HETATM 221 H UNK 0 1.803 1.005 5.288 0.00 0.00 H+0 HETATM 222 H UNK 0 -3.068 1.652 -0.227 0.00 0.00 H+0 HETATM 223 H UNK 0 -3.746 2.638 1.048 0.00 0.00 H+0 HETATM 224 H UNK 0 -2.841 3.408 -0.239 0.00 0.00 H+0 HETATM 225 H UNK 0 -2.583 3.965 2.459 0.00 0.00 H+0 HETATM 226 H UNK 0 0.545 2.490 1.129 0.00 0.00 H+0 HETATM 227 H UNK 0 -0.330 4.625 0.190 0.00 0.00 H+0 HETATM 228 H UNK 0 -0.781 3.806 -1.283 0.00 0.00 H+0 HETATM 229 H UNK 0 1.437 4.855 -1.470 0.00 0.00 H+0 HETATM 230 H UNK 0 1.956 4.048 -0.007 0.00 0.00 H+0 HETATM 231 H UNK 0 1.544 2.014 -3.826 0.00 0.00 H+0 HETATM 232 H UNK 0 0.134 2.753 -3.095 0.00 0.00 H+0 HETATM 233 H UNK 0 1.414 3.770 -3.630 0.00 0.00 H+0 HETATM 234 H UNK 0 4.003 3.957 -0.108 0.00 0.00 H+0 HETATM 235 H UNK 0 5.315 2.947 -0.628 0.00 0.00 H+0 HETATM 236 H UNK 0 3.956 2.205 0.161 0.00 0.00 H+0 HETATM 237 H UNK 0 3.303 4.874 -2.682 0.00 0.00 H+0 HETATM 238 H UNK 0 4.954 4.408 -2.438 0.00 0.00 H+0 HETATM 239 H UNK 0 3.197 3.559 -4.760 0.00 0.00 H+0 HETATM 240 H UNK 0 4.508 4.680 -4.787 0.00 0.00 H+0 HETATM 241 H UNK 0 1.931 1.210 -9.219 0.00 0.00 H+0 HETATM 242 H UNK 0 1.487 3.622 -9.203 0.00 0.00 H+0 HETATM 243 H UNK 0 0.051 2.773 -9.815 0.00 0.00 H+0 HETATM 244 H UNK 0 0.092 3.423 -8.158 0.00 0.00 H+0 CONECT 1 2 123 124 125 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 CONECT 5 6 121 4 126 CONECT 6 11 5 7 127 CONECT 7 6 8 CONECT 8 7 9 10 CONECT 9 8 128 129 130 CONECT 10 8 CONECT 11 53 6 12 131 CONECT 12 13 11 CONECT 13 14 51 12 132 CONECT 14 15 13 CONECT 15 17 14 16 133 CONECT 16 15 134 135 136 CONECT 17 46 15 18 137 CONECT 18 17 19 CONECT 19 44 20 18 138 CONECT 20 21 19 CONECT 21 22 20 139 140 CONECT 22 42 21 23 141 CONECT 23 22 24 CONECT 24 40 25 23 142 CONECT 25 26 24 CONECT 26 27 25 143 144 CONECT 27 29 26 28 145 CONECT 28 27 146 CONECT 29 40 27 30 147 CONECT 30 29 31 CONECT 31 38 32 30 148 CONECT 32 33 31 CONECT 33 34 32 149 150 CONECT 34 35 36 33 151 CONECT 35 34 152 CONECT 36 37 38 34 153 CONECT 37 36 154 CONECT 38 39 31 36 155 CONECT 39 38 156 CONECT 40 24 29 41 157 CONECT 41 40 158 CONECT 42 44 22 43 159 CONECT 43 42 160 CONECT 44 19 42 45 161 CONECT 45 44 162 CONECT 46 51 17 47 163 CONECT 47 46 48 CONECT 48 47 49 50 CONECT 49 48 164 165 166 CONECT 50 48 CONECT 51 46 13 52 167 CONECT 52 51 168 CONECT 53 11 120 54 169 CONECT 54 55 53 CONECT 55 57 54 56 CONECT 56 55 CONECT 57 119 64 58 55 CONECT 58 57 59 170 171 CONECT 59 58 60 172 173 CONECT 60 59 63 61 62 CONECT 61 60 174 175 176 CONECT 62 60 177 178 179 CONECT 63 64 60 180 181 CONECT 64 65 57 63 182 CONECT 65 66 116 64 CONECT 66 65 67 183 CONECT 67 68 66 184 185 CONECT 68 69 114 67 186 CONECT 69 71 111 68 70 CONECT 70 69 187 188 189 CONECT 71 72 69 190 191 CONECT 72 73 71 192 193 CONECT 73 72 107 74 194 CONECT 74 73 75 CONECT 75 94 74 76 195 CONECT 76 77 75 CONECT 77 76 81 78 196 CONECT 78 80 79 77 CONECT 79 78 CONECT 80 78 197 CONECT 81 77 83 82 198 CONECT 82 81 199 CONECT 83 94 81 84 200 CONECT 84 85 83 CONECT 85 92 84 86 201 CONECT 86 87 85 CONECT 87 86 88 202 203 CONECT 88 87 90 89 204 CONECT 89 88 205 CONECT 90 92 88 91 206 CONECT 91 90 207 CONECT 92 90 85 93 208 CONECT 93 92 209 CONECT 94 83 75 95 210 CONECT 95 96 94 CONECT 96 105 97 95 211 CONECT 97 96 98 CONECT 98 97 101 99 212 CONECT 99 100 98 213 214 CONECT 100 99 215 CONECT 101 103 98 102 216 CONECT 102 101 217 CONECT 103 101 105 104 218 CONECT 104 103 219 CONECT 105 103 96 106 220 CONECT 106 105 221 CONECT 107 73 111 108 109 CONECT 108 107 222 223 224 CONECT 109 107 110 225 CONECT 110 109 CONECT 111 107 69 112 226 CONECT 112 111 113 227 228 CONECT 113 112 114 229 230 CONECT 114 113 68 116 115 CONECT 115 114 231 232 233 CONECT 116 114 65 118 117 CONECT 117 116 234 235 236 CONECT 118 116 119 237 238 CONECT 119 118 57 239 240 CONECT 120 121 53 CONECT 121 5 120 122 241 CONECT 122 121 242 243 244 CONECT 123 1 CONECT 124 1 CONECT 125 1 CONECT 126 5 CONECT 127 6 CONECT 128 9 CONECT 129 9 CONECT 130 9 CONECT 131 11 CONECT 132 13 CONECT 133 15 CONECT 134 16 CONECT 135 16 CONECT 136 16 CONECT 137 17 CONECT 138 19 CONECT 139 21 CONECT 140 21 CONECT 141 22 CONECT 142 24 CONECT 143 26 CONECT 144 26 CONECT 145 27 CONECT 146 28 CONECT 147 29 CONECT 148 31 CONECT 149 33 CONECT 150 33 CONECT 151 34 CONECT 152 35 CONECT 153 36 CONECT 154 37 CONECT 155 38 CONECT 156 39 CONECT 157 40 CONECT 158 41 CONECT 159 42 CONECT 160 43 CONECT 161 44 CONECT 162 45 CONECT 163 46 CONECT 164 49 CONECT 165 49 CONECT 166 49 CONECT 167 51 CONECT 168 52 CONECT 169 53 CONECT 170 58 CONECT 171 58 CONECT 172 59 CONECT 173 59 CONECT 174 61 CONECT 175 61 CONECT 176 61 CONECT 177 62 CONECT 178 62 CONECT 179 62 CONECT 180 63 CONECT 181 63 CONECT 182 64 CONECT 183 66 CONECT 184 67 CONECT 185 67 CONECT 186 68 CONECT 187 70 CONECT 188 70 CONECT 189 70 CONECT 190 71 CONECT 191 71 CONECT 192 72 CONECT 193 72 CONECT 194 73 CONECT 195 75 CONECT 196 77 CONECT 197 80 CONECT 198 81 CONECT 199 82 CONECT 200 83 CONECT 201 85 CONECT 202 87 CONECT 203 87 CONECT 204 88 CONECT 205 89 CONECT 206 90 CONECT 207 91 CONECT 208 92 CONECT 209 93 CONECT 210 94 CONECT 211 96 CONECT 212 98 CONECT 213 99 CONECT 214 99 CONECT 215 100 CONECT 216 101 CONECT 217 102 CONECT 218 103 CONECT 219 104 CONECT 220 105 CONECT 221 106 CONECT 222 108 CONECT 223 108 CONECT 224 108 CONECT 225 109 CONECT 226 111 CONECT 227 112 CONECT 228 112 CONECT 229 113 CONECT 230 113 CONECT 231 115 CONECT 232 115 CONECT 233 115 CONECT 234 117 CONECT 235 117 CONECT 236 117 CONECT 237 118 CONECT 238 118 CONECT 239 119 CONECT 240 119 CONECT 241 121 CONECT 242 122 CONECT 243 122 CONECT 244 122 MASTER 0 0 0 0 0 0 0 0 244 0 512 0 END 3D PDB for NP0025793 (3-O-beta-D-galactopyranosyl-(1-2)-[beta-D-xylopyranosyl-(1-3)]-beta-D-glu+)SMILES for NP0025793 (3-O-beta-D-galactopyranosyl-(1-2)-[beta-D-xylopyranosyl-(1-3)]-beta-D-glu+)[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])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]7([H])O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C([H])=O)C([H])([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[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] INCHI for NP0025793 (3-O-beta-D-galactopyranosyl-(1-2)-[beta-D-xylopyranosyl-(1-3)]-beta-D-glu+)InChI=1S/C80H122O42/c1-29-56(116-68-51(96)47(92)40(27-107-68)114-69-54(99)58(38(88)26-106-69)117-66-49(94)44(89)36(86)24-104-66)60(111-32(4)84)55(100)71(108-29)121-64-62(112-33(5)85)57(110-31(3)83)30(2)109-72(64)122-74(103)80-20-18-75(6,7)22-35(80)34-12-13-42-76(8)16-15-43(77(9,28-82)41(76)14-17-79(42,11)78(34,10)19-21-80)115-73-63(120-70-52(97)48(93)46(91)39(23-81)113-70)59(53(98)61(119-73)65(101)102)118-67-50(95)45(90)37(87)25-105-67/h12,28-30,35-64,66-73,81,86-100H,13-27H2,1-11H3,(H,101,102)/t29-,30+,35-,36+,37+,38+,39-,40+,41+,42+,43-,44-,45-,46+,47-,48+,49+,50+,51+,52-,53-,54+,55+,56-,57-,58-,59-,60-,61-,62-,63+,64+,66-,67-,68-,69-,70+,71-,72-,73+,76-,77-,78+,79+,80-/m0/s1 Structure for NP0025793 (3-O-beta-D-galactopyranosyl-(1-2)-[beta-D-xylopyranosyl-(1-3)]-beta-D-glu+)
3D Structure for NP0025793 (3-O-beta-D-galactopyranosyl-(1-2)-[beta-D-xylopyranosyl-(1-3)]-beta-D-glu+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C80H122O42 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1755.8140 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1754.74107 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-4,5-bis(acetyloxy)-3-{[(2S,3R,4S,5S,6S)-4-(acetyloxy)-5-{[(2S,3R,4R,5R)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-4,5-bis(acetyloxy)-3-{[(2S,3R,4S,5S,6S)-4-(acetyloxy)-5-{[(2S,3R,4R,5R)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-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])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]7([H])O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C([H])=O)C([H])([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[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C80H122O42/c1-29-56(116-68-51(96)47(92)40(27-107-68)114-69-54(99)58(38(88)26-106-69)117-66-49(94)44(89)36(86)24-104-66)60(111-32(4)84)55(100)71(108-29)121-64-62(112-33(5)85)57(110-31(3)83)30(2)109-72(64)122-74(103)80-20-18-75(6,7)22-35(80)34-12-13-42-76(8)16-15-43(77(9,28-82)41(76)14-17-79(42,11)78(34,10)19-21-80)115-73-63(120-70-52(97)48(93)46(91)39(23-81)113-70)59(53(98)61(119-73)65(101)102)118-67-50(95)45(90)37(87)25-105-67/h12,28-30,35-64,66-73,81,86-100H,13-27H2,1-11H3,(H,101,102)/t29-,30+,35-,36+,37+,38+,39-,40+,41+,42+,43-,44-,45-,46+,47-,48+,49+,50+,51+,52-,53-,54+,55+,56-,57-,58-,59-,60-,61-,62-,63+,64+,66-,67-,68-,69-,70+,71-,72-,73+,76-,77-,78+,79+,80-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PUHPPDLMRUDFLF-BMHJZPPMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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