Showing NP-Card for 3-O-{[beta-D-galactopyranosyl(1-3)-beta-D-glucopyranosyl(1-2)]-beta-D-glu+ (NP0024164)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 16:37:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:48:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0024164 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3-O-{[beta-D-galactopyranosyl(1-3)-beta-D-glucopyranosyl(1-2)]-beta-D-glu+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-O-{[beta-D-galactopyranosyl(1-3)-beta-D-glucopyranosyl(1-2)]-beta-D-glu+ is found in Barringtonia asiatica. 3-O-{[beta-D-galactopyranosyl(1-3)-beta-D-glucopyranosyl(1-2)]-beta-D-glu+ was first documented in 2002 (Herlt, A. J., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0024164 (3-O-{[beta-D-galactopyranosyl(1-3)-beta-D-glucopyranosyl(1-2)]-beta-D-glu+)
Mrv1652306192118373D
161168 0 0 0 0 999 V2000
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M END
3D MOL for NP0024164 (3-O-{[beta-D-galactopyranosyl(1-3)-beta-D-glucopyranosyl(1-2)]-beta-D-glu+)
RDKit 3D
161168 0 0 0 0 0 0 0 0999 V2000
-8.1551 1.4724 -8.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.0345 -1.6718 3.9873 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0921 -3.0585 3.5911 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7747 -3.2872 2.3546 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0926 -4.3687 1.7028 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6745 -4.7290 0.4377 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7992 -5.8374 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4573 -5.3743 -0.2924 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1250 -5.1948 0.6158 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7731 -5.4608 -0.6314 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9125 -4.0888 1.3190 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2520 -4.5281 1.5937 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2412 -3.6885 2.6322 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0113 -2.6348 3.2362 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9386 -1.3837 0.4408 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4846 -2.6666 1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0152 -1.8365 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3065 -0.6948 -0.2317 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0650 -1.5676 -1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4573 -0.9957 -1.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4851 0.4831 -2.0144 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0120 0.4721 -3.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9989 1.1364 -1.9042 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5116 1.0950 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0091 0.3495 -2.8199 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4267 -0.8766 -2.1959 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2922 1.1073 -3.2469 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2092 1.0867 -2.1475 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3404 3.1499 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8209 4.2433 -3.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7621 2.9679 -2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6814 1.6017 -2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8381 -0.1441 -2.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9268 0.8956 -1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1458 1.8124 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8741 2.5965 -0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1625 1.6346 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6609 0.9412 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7687 -0.2965 2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8639 -1.5951 3.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5325 -0.1308 5.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7155 2.0827 3.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5502 0.3710 6.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0908 -1.0467 7.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3531 -2.4242 5.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9446 -3.9422 6.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4075 -4.7077 8.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6764 -2.6137 10.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1645 -3.0427 10.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6097 -4.1856 11.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4270 -5.0748 10.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0116 -3.3979 9.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7322 -5.4870 7.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9398 -4.7655 7.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4979 -2.5237 7.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2758 -3.1266 5.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9131 -1.1334 3.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7265 -2.3991 1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6253 -3.8596 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1520 -6.1442 -1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7762 -6.7147 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2300 -4.9761 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1776 -6.1092 1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4536 -6.3184 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0196 -3.2138 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5834 -4.8876 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2686 -4.5294 3.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9455 -2.8956 3.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3460 -2.4542 1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1634 -3.4540 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2987 -3.0913 1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5528 -1.0063 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7735 -2.4487 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7984 1.7688 -5.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2720 1.8118 -4.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0440 3.8940 -5.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
14 13 1 0
73 8 1 0
8 9 1 0
9 10 1 0
10 13 1 0
15 67 1 0
50 53 1 0
53 55 1 0
15 14 1 0
67 69 1 0
69 71 1 0
71 73 1 0
18 65 1 0
48 47 1 0
57 58 1 0
18 17 1 0
65 67 1 0
15 16 2 0
16 17 1 0
19 62 1 0
51 52 1 0
38 39 1 0
44 42 1 0
44 35 1 0
19 18 1 0
62 63 1 0
63 64 1 0
64 65 1 0
22 23 1 0
36 37 1 0
37 40 1 0
40 42 1 0
22 21 1 0
23 59 1 0
59 62 1 0
19 21 1 0
40 41 1 0
59 60 1 1
46 33 1 0
62144 1 1
46 25 1 0
18100 1 1
67 68 1 1
26 27 1 0
69 70 1 0
27 31 1 0
71 72 1 0
31 33 1 0
10 11 1 6
59 61 1 0
23 24 1 0
46 47 1 0
19 20 1 6
65 66 1 6
14 96 1 6
28 29 2 0
73 74 1 6
35 34 1 0
10 12 1 0
28 30 1 0
8 7 1 0
14 73 1 0
7 5 1 0
44 45 1 0
5 3 1 0
3 2 1 0
57 55 1 0
2 1 1 0
57 48 1 0
3 4 1 0
5 6 2 0
25 24 1 0
49 50 1 0
74 75 1 0
35 36 1 0
25 26 1 0
48 49 1 0
42 43 1 0
37 38 1 0
55 56 1 0
50 51 1 0
53 54 1 0
33 34 1 0
31 32 1 0
27 28 1 0
41121 1 0
43123 1 0
42122 1 6
40120 1 1
35115 1 6
44124 1 1
45125 1 0
38117 1 0
38118 1 0
37116 1 6
39119 1 0
56135 1 0
55134 1 6
54133 1 0
53132 1 1
48127 1 6
57136 1 1
58137 1 0
51129 1 0
51130 1 0
50128 1 6
52131 1 0
33114 1 1
32113 1 0
31112 1 1
25109 1 6
46126 1 6
27110 1 6
30111 1 0
8 85 1 6
9 86 1 0
9 87 1 0
13 94 1 0
13 95 1 0
69155 1 6
71157 1 6
16 97 1 0
17 98 1 0
17 99 1 0
63145 1 0
63146 1 0
64147 1 0
64148 1 0
22106 1 0
22107 1 0
23108 1 1
21104 1 0
21105 1 0
60138 1 0
60139 1 0
60140 1 0
68152 1 0
68153 1 0
68154 1 0
70156 1 0
72158 1 0
11 88 1 0
11 89 1 0
11 90 1 0
61141 1 0
61142 1 0
61143 1 0
20101 1 0
20102 1 0
20103 1 0
66149 1 0
66150 1 0
66151 1 0
74159 1 0
74160 1 0
12 91 1 0
12 92 1 0
12 93 1 0
3 81 1 1
2 79 1 0
2 80 1 0
1 76 1 0
1 77 1 0
1 78 1 0
4 82 1 0
4 83 1 0
4 84 1 0
75161 1 0
M END
3D SDF for NP0024164 (3-O-{[beta-D-galactopyranosyl(1-3)-beta-D-glucopyranosyl(1-2)]-beta-D-glu+)
Mrv1652306192118373D
161168 0 0 0 0 999 V2000
-8.1551 1.4724 -8.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5935 1.8580 -7.9589 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8836 1.8545 -6.4531 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3691 2.0707 -6.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0935 2.9460 -5.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2284 4.1428 -5.9646 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2180 2.3911 -4.8682 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3354 3.3029 -4.1676 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1002 3.9108 -2.9809 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2271 4.7680 -2.0521 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8063 6.0772 -2.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0472 5.1448 -0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9979 3.9487 -1.6132 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1826 3.3644 -2.7873 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9336 2.6361 -2.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7961 3.3468 -2.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4840 2.8246 -1.6279 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5095 1.3591 -1.1362 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0725 0.7499 -0.8085 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8794 0.7708 -2.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5862 1.6167 0.3072 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8157 0.9808 0.9530 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5209 -0.4108 1.5133 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7419 -0.9348 2.0620 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7347 -1.0031 3.4924 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6563 0.3239 4.0089 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4872 0.3438 5.4392 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3763 1.8250 5.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1325 2.2615 6.9350 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5660 2.6455 4.7519 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6809 -0.2979 6.1434 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3603 -0.5157 7.5233 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0490 -1.6567 5.5235 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3889 -1.9730 5.9540 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4593 -3.0920 6.8389 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8498 -2.7549 8.0815 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9172 -3.8377 9.0293 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1585 -3.4191 10.2914 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9962 -4.5337 11.1626 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3782 -4.2221 9.3366 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0677 -3.1361 9.9767 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1114 -4.5495 8.0335 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5075 -4.7516 8.3106 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9514 -3.4128 7.0241 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5591 -3.8086 5.7829 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0345 -1.6718 3.9873 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0921 -3.0585 3.5911 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7747 -3.2872 2.3546 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0926 -4.3687 1.7028 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6745 -4.7290 0.4377 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7992 -5.8374 -0.1568 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4573 -5.3743 -0.2924 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1250 -5.1948 0.6158 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7731 -5.4608 -0.6314 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9125 -4.0888 1.3190 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2520 -4.5281 1.5937 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2412 -3.6885 2.6322 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0113 -2.6348 3.2362 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9386 -1.3837 0.4408 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4846 -2.6666 1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0152 -1.8365 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3065 -0.6948 -0.2317 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0650 -1.5676 -1.2506 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4573 -0.9957 -1.5317 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4851 0.4831 -2.0144 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0120 0.4721 -3.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9989 1.1364 -1.9042 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5116 1.0950 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0091 0.3495 -2.8199 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4267 -0.8766 -2.1959 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2922 1.1073 -3.2469 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2092 1.0867 -2.1475 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0185 2.5336 -3.8005 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2123 2.3488 -5.1292 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8932 3.5877 -5.7523 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0105 1.4274 -9.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4466 2.2036 -7.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9098 0.4899 -7.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2619 1.1474 -8.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7993 2.8468 -8.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5998 0.8810 -6.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9680 1.2648 -6.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7210 3.0205 -6.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5640 2.0925 -5.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0767 4.1253 -4.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9326 4.5172 -3.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5972 3.1189 -2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6839 6.6773 -3.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1784 6.6863 -2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2421 5.9056 -3.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9401 5.7196 -1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4548 5.7530 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3797 4.2526 -0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3446 4.5810 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3404 3.1499 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8209 4.2433 -3.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7878 4.4067 -2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7621 2.9679 -2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1638 3.4751 -0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9828 1.4051 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6814 1.6017 -2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8381 -0.1441 -2.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9268 0.8956 -1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1458 1.8124 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8741 2.5965 -0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1625 1.6346 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6609 0.9412 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7687 -0.2965 2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8639 -1.5951 3.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5325 -0.1308 5.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7155 2.0827 3.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5502 0.3710 6.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0908 -1.0467 7.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3531 -2.4242 5.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9446 -3.9422 6.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4075 -4.7077 8.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6764 -2.6137 10.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1645 -3.0427 10.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6097 -4.1856 11.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4270 -5.0748 10.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0116 -3.3979 9.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7322 -5.4870 7.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9398 -4.7655 7.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4979 -2.5237 7.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2758 -3.1266 5.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9131 -1.1334 3.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7265 -2.3991 1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6253 -3.8596 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1520 -6.1442 -1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7762 -6.7147 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2300 -4.9761 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1776 -6.1092 1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4536 -6.3184 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0196 -3.2138 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5834 -4.8876 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2686 -4.5294 3.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9455 -2.8956 3.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3460 -2.4542 1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1634 -3.4540 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2987 -3.0913 1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5528 -1.0063 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7735 -2.4487 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5890 -2.4485 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0115 -0.5589 0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5091 -1.6915 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9493 -1.6439 -2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2720 1.8118 -4.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0440 3.8940 -5.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
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31 33 1 0 0 0 0
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59 61 1 0 0 0 0
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46 47 1 0 0 0 0
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65 66 1 6 0 0 0
14 96 1 6 0 0 0
28 29 2 0 0 0 0
73 74 1 6 0 0 0
35 34 1 0 0 0 0
10 12 1 0 0 0 0
28 30 1 0 0 0 0
8 7 1 0 0 0 0
14 73 1 0 0 0 0
7 5 1 0 0 0 0
44 45 1 0 0 0 0
5 3 1 0 0 0 0
3 2 1 0 0 0 0
57 55 1 0 0 0 0
2 1 1 0 0 0 0
57 48 1 0 0 0 0
3 4 1 0 0 0 0
5 6 2 0 0 0 0
25 24 1 0 0 0 0
49 50 1 0 0 0 0
74 75 1 0 0 0 0
35 36 1 0 0 0 0
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42 43 1 0 0 0 0
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55 56 1 0 0 0 0
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33 34 1 0 0 0 0
31 32 1 0 0 0 0
27 28 1 0 0 0 0
41121 1 0 0 0 0
43123 1 0 0 0 0
42122 1 6 0 0 0
40120 1 1 0 0 0
35115 1 6 0 0 0
44124 1 1 0 0 0
45125 1 0 0 0 0
38117 1 0 0 0 0
38118 1 0 0 0 0
37116 1 6 0 0 0
39119 1 0 0 0 0
56135 1 0 0 0 0
55134 1 6 0 0 0
54133 1 0 0 0 0
53132 1 1 0 0 0
48127 1 6 0 0 0
57136 1 1 0 0 0
58137 1 0 0 0 0
51129 1 0 0 0 0
51130 1 0 0 0 0
50128 1 6 0 0 0
52131 1 0 0 0 0
33114 1 1 0 0 0
32113 1 0 0 0 0
31112 1 1 0 0 0
25109 1 6 0 0 0
46126 1 6 0 0 0
27110 1 6 0 0 0
30111 1 0 0 0 0
8 85 1 6 0 0 0
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9 87 1 0 0 0 0
13 94 1 0 0 0 0
13 95 1 0 0 0 0
69155 1 6 0 0 0
71157 1 6 0 0 0
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17 98 1 0 0 0 0
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63145 1 0 0 0 0
63146 1 0 0 0 0
64147 1 0 0 0 0
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60138 1 0 0 0 0
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60140 1 0 0 0 0
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70156 1 0 0 0 0
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61141 1 0 0 0 0
61142 1 0 0 0 0
61143 1 0 0 0 0
20101 1 0 0 0 0
20102 1 0 0 0 0
20103 1 0 0 0 0
66149 1 0 0 0 0
66150 1 0 0 0 0
66151 1 0 0 0 0
74159 1 0 0 0 0
74160 1 0 0 0 0
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3 81 1 1 0 0 0
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1 76 1 0 0 0 0
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1 78 1 0 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
4 84 1 0 0 0 0
75161 1 0 0 0 0
M END
> <DATABASE_ID>
NP0024164
> <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@@]4([H])C([H])([H])C([H])=C5[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]6(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C2(C([H])([H])[H])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])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H86O22/c1-10-22(2)44(68)71-30-18-48(3,4)17-24-23-11-12-28-50(7)15-14-29(49(5,6)27(50)13-16-51(28,8)52(23,9)41(64)42(65)53(24,30)21-56)72-47-40(75-46-36(62)34(60)32(58)26(20-55)70-46)38(37(63)39(74-47)43(66)67)73-45-35(61)33(59)31(57)25(19-54)69-45/h11,22,24-42,45-47,54-65H,10,12-21H2,1-9H3,(H,66,67)/t22-,24-,25+,26+,27-,28+,29-,30-,31-,32+,33-,34-,35+,36+,37-,38-,39-,40+,41-,42+,45-,46-,47+,50-,51+,52-,53+/m0/s1
> <INCHI_KEY>
GSLNLTKLEOIAAR-QFACJPSDSA-N
> <FORMULA>
C53H86O22
> <MOLECULAR_WEIGHT>
1075.249
> <EXACT_MASS>
1074.561074409
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
161
> <JCHEM_AVERAGE_POLARIZABILITY>
115.79610416489454
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2S)-2-methylbutanoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.23
> <JCHEM_LOGP>
-0.12126480166666659
> <ALOGPS_LOGS>
-3.10
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.915946978428234
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3372382879560436
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595760377
> <JCHEM_POLAR_SURFACE_AREA>
361.74000000000007
> <JCHEM_REFRACTIVITY>
257.9817000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.49e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2S)-2-methylbutanoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0024164 (3-O-{[beta-D-galactopyranosyl(1-3)-beta-D-glucopyranosyl(1-2)]-beta-D-glu+)
RDKit 3D
161168 0 0 0 0 0 0 0 0999 V2000
-8.1551 1.4724 -8.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5935 1.8580 -7.9589 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.3691 2.0707 -6.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3354 3.3029 -4.1676 C 0 0 1 0 0 0 0 0 0 0 0 0
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-7.2271 4.7680 -2.0521 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8063 6.0772 -2.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8794 0.7708 -2.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5862 1.6167 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8157 0.9808 0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5209 -0.4108 1.5133 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.7347 -1.0031 3.4924 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.4872 0.3438 5.4392 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3763 1.8250 5.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1325 2.2615 6.9350 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5660 2.6455 4.7519 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6809 -0.2979 6.1434 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3603 -0.5157 7.5233 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0490 -1.6567 5.5235 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3889 -1.9730 5.9540 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4593 -3.0920 6.8389 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8498 -2.7549 8.0815 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9172 -3.8377 9.0293 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1585 -3.4191 10.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9962 -4.5337 11.1626 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3782 -4.2221 9.3366 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0677 -3.1361 9.9767 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1114 -4.5495 8.0335 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5075 -4.7516 8.3106 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9514 -3.4128 7.0241 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5591 -3.8086 5.7829 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0345 -1.6718 3.9873 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0921 -3.0585 3.5911 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7747 -3.2872 2.3546 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0926 -4.3687 1.7028 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6745 -4.7290 0.4377 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7992 -5.8374 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4573 -5.3743 -0.2924 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1250 -5.1948 0.6158 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7731 -5.4608 -0.6314 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9125 -4.0888 1.3190 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2520 -4.5281 1.5937 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2412 -3.6885 2.6322 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0113 -2.6348 3.2362 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9386 -1.3837 0.4408 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4846 -2.6666 1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0152 -1.8365 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3065 -0.6948 -0.2317 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0650 -1.5676 -1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4573 -0.9957 -1.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4851 0.4831 -2.0144 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0120 0.4721 -3.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9989 1.1364 -1.9042 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5116 1.0950 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0091 0.3495 -2.8199 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4267 -0.8766 -2.1959 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2922 1.1073 -3.2469 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2092 1.0867 -2.1475 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0185 2.5336 -3.8005 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2123 2.3488 -5.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8932 3.5877 -5.7523 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0105 1.4274 -9.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.2619 1.1474 -8.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.0767 4.1253 -4.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9326 4.5172 -3.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5972 3.1189 -2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6839 6.6773 -3.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1784 6.6863 -2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2421 5.9056 -3.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9401 5.7196 -1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4548 5.7530 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3797 4.2526 -0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3446 4.5810 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3404 3.1499 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7878 4.4067 -2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7621 2.9679 -2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1638 3.4751 -0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9828 1.4051 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6814 1.6017 -2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8381 -0.1441 -2.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9268 0.8956 -1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1458 1.8124 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8741 2.5965 -0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1625 1.6346 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6609 0.9412 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7687 -0.2965 2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8639 -1.5951 3.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5325 -0.1308 5.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7155 2.0827 3.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5502 0.3710 6.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0908 -1.0467 7.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3531 -2.4242 5.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9446 -3.9422 6.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4075 -4.7077 8.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6764 -2.6137 10.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1645 -3.0427 10.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6097 -4.1856 11.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4270 -5.0748 10.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0116 -3.3979 9.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7322 -5.4870 7.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9398 -4.7655 7.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4979 -2.5237 7.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2758 -3.1266 5.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9131 -1.1334 3.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7265 -2.3991 1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6253 -3.8596 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1520 -6.1442 -1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7762 -6.7147 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2300 -4.9761 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1776 -6.1092 1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4536 -6.3184 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0196 -3.2138 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5834 -4.8876 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2686 -4.5294 3.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9455 -2.8956 3.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3460 -2.4542 1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1634 -3.4540 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2987 -3.0913 1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5528 -1.0063 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7735 -2.4487 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5890 -2.4485 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0115 -0.5589 0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2140 -2.5785 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5091 -1.6915 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9493 -1.6439 -2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0233 -1.1161 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0734 1.4538 -3.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9847 0.1314 -3.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5918 -0.2241 -4.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5734 1.3343 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4138 0.1131 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9975 1.8157 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5211 0.0455 -3.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1862 -0.6246 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7686 0.4924 -4.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1058 1.0849 -2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7984 1.7688 -5.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2720 1.8118 -4.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0440 3.8940 -5.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
14 13 1 0
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73 74 1 6
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41121 1 0
43123 1 0
42122 1 6
40120 1 1
35115 1 6
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38118 1 0
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1 78 1 0
4 82 1 0
4 83 1 0
4 84 1 0
75161 1 0
M END
PDB for NP0024164 (3-O-{[beta-D-galactopyranosyl(1-3)-beta-D-glucopyranosyl(1-2)]-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 -8.155 1.472 -8.279 0.00 0.00 C+0 HETATM 2 C UNK 0 -9.594 1.858 -7.959 0.00 0.00 C+0 HETATM 3 C UNK 0 -9.884 1.855 -6.453 0.00 0.00 C+0 HETATM 4 C UNK 0 -11.369 2.071 -6.176 0.00 0.00 C+0 HETATM 5 C UNK 0 -9.094 2.946 -5.755 0.00 0.00 C+0 HETATM 6 O UNK 0 -9.228 4.143 -5.965 0.00 0.00 O+0 HETATM 7 O UNK 0 -8.218 2.391 -4.868 0.00 0.00 O+0 HETATM 8 C UNK 0 -7.335 3.303 -4.168 0.00 0.00 C+0 HETATM 9 C UNK 0 -8.100 3.911 -2.981 0.00 0.00 C+0 HETATM 10 C UNK 0 -7.227 4.768 -2.052 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.806 6.077 -2.747 0.00 0.00 C+0 HETATM 12 C UNK 0 -8.047 5.145 -0.802 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.998 3.949 -1.613 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.183 3.364 -2.787 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.934 2.636 -2.279 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.796 3.347 -2.135 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.484 2.825 -1.628 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.510 1.359 -1.136 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.073 0.750 -0.809 0.00 0.00 C+0 HETATM 20 C UNK 0 0.879 0.771 -2.032 0.00 0.00 C+0 HETATM 21 C UNK 0 0.586 1.617 0.307 0.00 0.00 C+0 HETATM 22 C UNK 0 1.816 0.981 0.953 0.00 0.00 C+0 HETATM 23 C UNK 0 1.521 -0.411 1.513 0.00 0.00 C+0 HETATM 24 O UNK 0 2.742 -0.935 2.062 0.00 0.00 O+0 HETATM 25 C UNK 0 2.735 -1.003 3.492 0.00 0.00 C+0 HETATM 26 O UNK 0 2.656 0.324 4.009 0.00 0.00 O+0 HETATM 27 C UNK 0 2.487 0.344 5.439 0.00 0.00 C+0 HETATM 28 C UNK 0 2.376 1.825 5.822 0.00 0.00 C+0 HETATM 29 O UNK 0 2.132 2.261 6.935 0.00 0.00 O+0 HETATM 30 O UNK 0 2.566 2.646 4.752 0.00 0.00 O+0 HETATM 31 C UNK 0 3.681 -0.298 6.143 0.00 0.00 C+0 HETATM 32 O UNK 0 3.360 -0.516 7.523 0.00 0.00 O+0 HETATM 33 C UNK 0 4.049 -1.657 5.524 0.00 0.00 C+0 HETATM 34 O UNK 0 5.389 -1.973 5.954 0.00 0.00 O+0 HETATM 35 C UNK 0 5.459 -3.092 6.839 0.00 0.00 C+0 HETATM 36 O UNK 0 4.850 -2.755 8.082 0.00 0.00 O+0 HETATM 37 C UNK 0 4.917 -3.838 9.029 0.00 0.00 C+0 HETATM 38 C UNK 0 4.159 -3.419 10.291 0.00 0.00 C+0 HETATM 39 O UNK 0 3.996 -4.534 11.163 0.00 0.00 O+0 HETATM 40 C UNK 0 6.378 -4.222 9.337 0.00 0.00 C+0 HETATM 41 O UNK 0 7.068 -3.136 9.977 0.00 0.00 O+0 HETATM 42 C UNK 0 7.111 -4.550 8.034 0.00 0.00 C+0 HETATM 43 O UNK 0 8.508 -4.752 8.311 0.00 0.00 O+0 HETATM 44 C UNK 0 6.951 -3.413 7.024 0.00 0.00 C+0 HETATM 45 O UNK 0 7.559 -3.809 5.783 0.00 0.00 O+0 HETATM 46 C UNK 0 4.035 -1.672 3.987 0.00 0.00 C+0 HETATM 47 O UNK 0 4.092 -3.059 3.591 0.00 0.00 O+0 HETATM 48 C UNK 0 4.775 -3.287 2.355 0.00 0.00 C+0 HETATM 49 O UNK 0 4.093 -4.369 1.703 0.00 0.00 O+0 HETATM 50 C UNK 0 4.675 -4.729 0.438 0.00 0.00 C+0 HETATM 51 C UNK 0 3.799 -5.837 -0.157 0.00 0.00 C+0 HETATM 52 O UNK 0 2.457 -5.374 -0.292 0.00 0.00 O+0 HETATM 53 C UNK 0 6.125 -5.195 0.616 0.00 0.00 C+0 HETATM 54 O UNK 0 6.773 -5.461 -0.631 0.00 0.00 O+0 HETATM 55 C UNK 0 6.912 -4.089 1.319 0.00 0.00 C+0 HETATM 56 O UNK 0 8.252 -4.528 1.594 0.00 0.00 O+0 HETATM 57 C UNK 0 6.241 -3.688 2.632 0.00 0.00 C+0 HETATM 58 O UNK 0 7.011 -2.635 3.236 0.00 0.00 O+0 HETATM 59 C UNK 0 0.939 -1.384 0.441 0.00 0.00 C+0 HETATM 60 C UNK 0 0.485 -2.667 1.192 0.00 0.00 C+0 HETATM 61 C UNK 0 2.015 -1.837 -0.562 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.307 -0.695 -0.232 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.065 -1.568 -1.251 0.00 0.00 C+0 HETATM 64 C UNK 0 -2.457 -0.996 -1.532 0.00 0.00 C+0 HETATM 65 C UNK 0 -2.485 0.483 -2.014 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.012 0.472 -3.502 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.999 1.136 -1.904 0.00 0.00 C+0 HETATM 68 C UNK 0 -4.512 1.095 -0.428 0.00 0.00 C+0 HETATM 69 C UNK 0 -5.009 0.350 -2.820 0.00 0.00 C+0 HETATM 70 O UNK 0 -5.427 -0.877 -2.196 0.00 0.00 O+0 HETATM 71 C UNK 0 -6.292 1.107 -3.247 0.00 0.00 C+0 HETATM 72 O UNK 0 -7.209 1.087 -2.147 0.00 0.00 O+0 HETATM 73 C UNK 0 -6.019 2.534 -3.801 0.00 0.00 C+0 HETATM 74 C UNK 0 -5.212 2.349 -5.129 0.00 0.00 C+0 HETATM 75 O UNK 0 -4.893 3.588 -5.752 0.00 0.00 O+0 HETATM 76 H UNK 0 -8.011 1.427 -9.364 0.00 0.00 H+0 HETATM 77 H UNK 0 -7.447 2.204 -7.878 0.00 0.00 H+0 HETATM 78 H UNK 0 -7.910 0.490 -7.864 0.00 0.00 H+0 HETATM 79 H UNK 0 -10.262 1.147 -8.460 0.00 0.00 H+0 HETATM 80 H UNK 0 -9.799 2.847 -8.387 0.00 0.00 H+0 HETATM 81 H UNK 0 -9.600 0.881 -6.033 0.00 0.00 H+0 HETATM 82 H UNK 0 -11.968 1.265 -6.612 0.00 0.00 H+0 HETATM 83 H UNK 0 -11.721 3.021 -6.593 0.00 0.00 H+0 HETATM 84 H UNK 0 -11.564 2.092 -5.098 0.00 0.00 H+0 HETATM 85 H UNK 0 -7.077 4.125 -4.846 0.00 0.00 H+0 HETATM 86 H UNK 0 -8.933 4.517 -3.363 0.00 0.00 H+0 HETATM 87 H UNK 0 -8.597 3.119 -2.410 0.00 0.00 H+0 HETATM 88 H UNK 0 -7.684 6.677 -3.014 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.178 6.686 -2.087 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.242 5.906 -3.668 0.00 0.00 H+0 HETATM 91 H UNK 0 -8.940 5.720 -1.073 0.00 0.00 H+0 HETATM 92 H UNK 0 -7.455 5.753 -0.109 0.00 0.00 H+0 HETATM 93 H UNK 0 -8.380 4.253 -0.259 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.345 4.581 -0.996 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.340 3.150 -0.952 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.821 4.243 -3.338 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.788 4.407 -2.387 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.762 2.968 -2.435 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.164 3.475 -0.805 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.983 1.405 -0.146 0.00 0.00 H+0 HETATM 101 H UNK 0 0.681 1.602 -2.711 0.00 0.00 H+0 HETATM 102 H UNK 0 0.838 -0.144 -2.625 0.00 0.00 H+0 HETATM 103 H UNK 0 1.927 0.896 -1.747 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.146 1.812 1.102 0.00 0.00 H+0 HETATM 105 H UNK 0 0.874 2.596 -0.093 0.00 0.00 H+0 HETATM 106 H UNK 0 2.163 1.635 1.762 0.00 0.00 H+0 HETATM 107 H UNK 0 2.661 0.941 0.258 0.00 0.00 H+0 HETATM 108 H UNK 0 0.769 -0.297 2.308 0.00 0.00 H+0 HETATM 109 H UNK 0 1.864 -1.595 3.805 0.00 0.00 H+0 HETATM 110 H UNK 0 1.533 -0.131 5.696 0.00 0.00 H+0 HETATM 111 H UNK 0 2.716 2.083 3.958 0.00 0.00 H+0 HETATM 112 H UNK 0 4.550 0.371 6.114 0.00 0.00 H+0 HETATM 113 H UNK 0 4.091 -1.047 7.910 0.00 0.00 H+0 HETATM 114 H UNK 0 3.353 -2.424 5.892 0.00 0.00 H+0 HETATM 115 H UNK 0 4.945 -3.942 6.371 0.00 0.00 H+0 HETATM 116 H UNK 0 4.407 -4.708 8.593 0.00 0.00 H+0 HETATM 117 H UNK 0 4.676 -2.614 10.823 0.00 0.00 H+0 HETATM 118 H UNK 0 3.164 -3.043 10.025 0.00 0.00 H+0 HETATM 119 H UNK 0 3.610 -4.186 11.986 0.00 0.00 H+0 HETATM 120 H UNK 0 6.427 -5.075 10.023 0.00 0.00 H+0 HETATM 121 H UNK 0 8.012 -3.398 9.965 0.00 0.00 H+0 HETATM 122 H UNK 0 6.732 -5.487 7.609 0.00 0.00 H+0 HETATM 123 H UNK 0 8.940 -4.766 7.432 0.00 0.00 H+0 HETATM 124 H UNK 0 7.498 -2.524 7.362 0.00 0.00 H+0 HETATM 125 H UNK 0 7.276 -3.127 5.132 0.00 0.00 H+0 HETATM 126 H UNK 0 4.913 -1.133 3.610 0.00 0.00 H+0 HETATM 127 H UNK 0 4.726 -2.399 1.714 0.00 0.00 H+0 HETATM 128 H UNK 0 4.625 -3.860 -0.230 0.00 0.00 H+0 HETATM 129 H UNK 0 4.152 -6.144 -1.145 0.00 0.00 H+0 HETATM 130 H UNK 0 3.776 -6.715 0.498 0.00 0.00 H+0 HETATM 131 H UNK 0 2.230 -4.976 0.571 0.00 0.00 H+0 HETATM 132 H UNK 0 6.178 -6.109 1.220 0.00 0.00 H+0 HETATM 133 H UNK 0 6.454 -6.318 -0.966 0.00 0.00 H+0 HETATM 134 H UNK 0 7.020 -3.214 0.665 0.00 0.00 H+0 HETATM 135 H UNK 0 8.583 -4.888 0.746 0.00 0.00 H+0 HETATM 136 H UNK 0 6.269 -4.529 3.336 0.00 0.00 H+0 HETATM 137 H UNK 0 7.946 -2.896 3.080 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.346 -2.454 1.874 0.00 0.00 H+0 HETATM 139 H UNK 0 0.163 -3.454 0.503 0.00 0.00 H+0 HETATM 140 H UNK 0 1.299 -3.091 1.790 0.00 0.00 H+0 HETATM 141 H UNK 0 2.553 -1.006 -1.020 0.00 0.00 H+0 HETATM 142 H UNK 0 2.773 -2.449 -0.066 0.00 0.00 H+0 HETATM 143 H UNK 0 1.589 -2.449 -1.364 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.012 -0.559 0.606 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.214 -2.579 -0.859 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.509 -1.692 -2.183 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.949 -1.644 -2.267 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.023 -1.116 -0.606 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.073 1.454 -3.978 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.985 0.131 -3.612 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.592 -0.224 -4.115 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.573 1.334 -0.354 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.414 0.113 0.037 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.998 1.816 0.216 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.521 0.046 -3.744 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.186 -0.625 -1.631 0.00 0.00 H+0 HETATM 157 H UNK 0 -6.769 0.492 -4.023 0.00 0.00 H+0 HETATM 158 H UNK 0 -8.106 1.085 -2.531 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.798 1.769 -5.851 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.272 1.812 -4.986 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.044 3.894 -5.387 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 3 1 79 80 CONECT 3 5 2 4 81 CONECT 4 3 82 83 84 CONECT 5 7 3 6 CONECT 6 5 CONECT 7 8 5 CONECT 8 73 9 7 85 CONECT 9 8 10 86 87 CONECT 10 9 13 11 12 CONECT 11 10 88 89 90 CONECT 12 10 91 92 93 CONECT 13 14 10 94 95 CONECT 14 13 15 96 73 CONECT 15 67 14 16 CONECT 16 15 17 97 CONECT 17 18 16 98 99 CONECT 18 65 17 19 100 CONECT 19 62 18 21 20 CONECT 20 19 101 102 103 CONECT 21 22 19 104 105 CONECT 22 23 21 106 107 CONECT 23 22 59 24 108 CONECT 24 23 25 CONECT 25 46 24 26 109 CONECT 26 27 25 CONECT 27 26 31 28 110 CONECT 28 29 30 27 CONECT 29 28 CONECT 30 28 111 CONECT 31 27 33 32 112 CONECT 32 31 113 CONECT 33 46 31 34 114 CONECT 34 35 33 CONECT 35 44 34 36 115 CONECT 36 37 35 CONECT 37 36 40 38 116 CONECT 38 39 37 117 118 CONECT 39 38 119 CONECT 40 37 42 41 120 CONECT 41 40 121 CONECT 42 44 40 43 122 CONECT 43 42 123 CONECT 44 42 35 45 124 CONECT 45 44 125 CONECT 46 33 25 47 126 CONECT 47 48 46 CONECT 48 47 57 49 127 CONECT 49 50 48 CONECT 50 53 49 51 128 CONECT 51 52 50 129 130 CONECT 52 51 131 CONECT 53 50 55 54 132 CONECT 54 53 133 CONECT 55 53 57 56 134 CONECT 56 55 135 CONECT 57 58 55 48 136 CONECT 58 57 137 CONECT 59 23 62 60 61 CONECT 60 59 138 139 140 CONECT 61 59 141 142 143 CONECT 62 19 63 59 144 CONECT 63 62 64 145 146 CONECT 64 63 65 147 148 CONECT 65 18 67 64 66 CONECT 66 65 149 150 151 CONECT 67 15 69 65 68 CONECT 68 67 152 153 154 CONECT 69 67 71 70 155 CONECT 70 69 156 CONECT 71 69 73 72 157 CONECT 72 71 158 CONECT 73 8 71 74 14 CONECT 74 73 75 159 160 CONECT 75 74 161 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 2 CONECT 80 2 CONECT 81 3 CONECT 82 4 CONECT 83 4 CONECT 84 4 CONECT 85 8 CONECT 86 9 CONECT 87 9 CONECT 88 11 CONECT 89 11 CONECT 90 11 CONECT 91 12 CONECT 92 12 CONECT 93 12 CONECT 94 13 CONECT 95 13 CONECT 96 14 CONECT 97 16 CONECT 98 17 CONECT 99 17 CONECT 100 18 CONECT 101 20 CONECT 102 20 CONECT 103 20 CONECT 104 21 CONECT 105 21 CONECT 106 22 CONECT 107 22 CONECT 108 23 CONECT 109 25 CONECT 110 27 CONECT 111 30 CONECT 112 31 CONECT 113 32 CONECT 114 33 CONECT 115 35 CONECT 116 37 CONECT 117 38 CONECT 118 38 CONECT 119 39 CONECT 120 40 CONECT 121 41 CONECT 122 42 CONECT 123 43 CONECT 124 44 CONECT 125 45 CONECT 126 46 CONECT 127 48 CONECT 128 50 CONECT 129 51 CONECT 130 51 CONECT 131 52 CONECT 132 53 CONECT 133 54 CONECT 134 55 CONECT 135 56 CONECT 136 57 CONECT 137 58 CONECT 138 60 CONECT 139 60 CONECT 140 60 CONECT 141 61 CONECT 142 61 CONECT 143 61 CONECT 144 62 CONECT 145 63 CONECT 146 63 CONECT 147 64 CONECT 148 64 CONECT 149 66 CONECT 150 66 CONECT 151 66 CONECT 152 68 CONECT 153 68 CONECT 154 68 CONECT 155 69 CONECT 156 70 CONECT 157 71 CONECT 158 72 CONECT 159 74 CONECT 160 74 CONECT 161 75 MASTER 0 0 0 0 0 0 0 0 161 0 336 0 END 3D PDB for NP0024164 (3-O-{[beta-D-galactopyranosyl(1-3)-beta-D-glucopyranosyl(1-2)]-beta-D-glu+)SMILES for NP0024164 (3-O-{[beta-D-galactopyranosyl(1-3)-beta-D-glucopyranosyl(1-2)]-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@@]4([H])C([H])([H])C([H])=C5[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]6(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C2(C([H])([H])[H])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])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] INCHI for NP0024164 (3-O-{[beta-D-galactopyranosyl(1-3)-beta-D-glucopyranosyl(1-2)]-beta-D-glu+)InChI=1S/C53H86O22/c1-10-22(2)44(68)71-30-18-48(3,4)17-24-23-11-12-28-50(7)15-14-29(49(5,6)27(50)13-16-51(28,8)52(23,9)41(64)42(65)53(24,30)21-56)72-47-40(75-46-36(62)34(60)32(58)26(20-55)70-46)38(37(63)39(74-47)43(66)67)73-45-35(61)33(59)31(57)25(19-54)69-45/h11,22,24-42,45-47,54-65H,10,12-21H2,1-9H3,(H,66,67)/t22-,24-,25+,26+,27-,28+,29-,30-,31-,32+,33-,34-,35+,36+,37-,38-,39-,40+,41-,42+,45-,46-,47+,50-,51+,52-,53+/m0/s1 Structure for NP0024164 (3-O-{[beta-D-galactopyranosyl(1-3)-beta-D-glucopyranosyl(1-2)]-beta-D-glu+)
3D Structure for NP0024164 (3-O-{[beta-D-galactopyranosyl(1-3)-beta-D-glucopyranosyl(1-2)]-beta-D-glu+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C53H86O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1075.2490 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1074.56107 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2S)-2-methylbutanoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2S)-2-methylbutanoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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@@]4([H])C([H])([H])C([H])=C5[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]6(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C2(C([H])([H])[H])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])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H86O22/c1-10-22(2)44(68)71-30-18-48(3,4)17-24-23-11-12-28-50(7)15-14-29(49(5,6)27(50)13-16-51(28,8)52(23,9)41(64)42(65)53(24,30)21-56)72-47-40(75-46-36(62)34(60)32(58)26(20-55)70-46)38(37(63)39(74-47)43(66)67)73-45-35(61)33(59)31(57)25(19-54)69-45/h11,22,24-42,45-47,54-65H,10,12-21H2,1-9H3,(H,66,67)/t22-,24-,25+,26+,27-,28+,29-,30-,31-,32+,33-,34-,35+,36+,37-,38-,39-,40+,41-,42+,45-,46-,47+,50-,51+,52-,53+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GSLNLTKLEOIAAR-QFACJPSDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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