Showing NP-Card for 3-O-alpha-L-rhamnopyranosyl-(1-4)-beta-D-galactopyranosyl-(1-3)-[beta-D-g+ (NP0033798)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 17:42:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:03:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0033798 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3-O-alpha-L-rhamnopyranosyl-(1-4)-beta-D-galactopyranosyl-(1-3)-[beta-D-g+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-O-alpha-L-rhamnopyranosyl-(1-4)-beta-D-galactopyranosyl-(1-3)-[beta-D-g+ is found in Schima noronhae. 3-O-alpha-L-rhamnopyranosyl-(1-4)-beta-D-galactopyranosyl-(1-3)-[beta-D-g+ was first documented in 2008 (Ohtsuki, T., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0033798 (3-O-alpha-L-rhamnopyranosyl-(1-4)-beta-D-galactopyranosyl-(1-3)-[beta-D-g+)
Mrv1652306202119423D
179187 0 0 0 0 999 V2000
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M END
3D MOL for NP0033798 (3-O-alpha-L-rhamnopyranosyl-(1-4)-beta-D-galactopyranosyl-(1-3)-[beta-D-g+)
RDKit 3D
179187 0 0 0 0 0 0 0 0999 V2000
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-2.7907 1.5614 -2.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8263 2.6598 -3.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3870 2.5215 -2.9144 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4624 2.1609 -4.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8915 3.2822 -4.8082 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1802 2.8864 -6.1481 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1009 1.7937 -6.2290 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3503 0.4565 -6.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2808 0.2390 -6.7934 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9772 -0.5628 -5.6192 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2362 1.8660 -5.1886 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4336 1.3753 -5.8171 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4488 3.3114 -4.6983 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3794 3.3789 -3.5858 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7565 3.2805 -3.9462 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1856 1.9216 -3.8507 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3818 1.3930 -2.5239 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1077 0.7117 -2.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4195 -0.2160 -0.9867 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0538 2.3762 -1.5263 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0938 2.9691 -0.6220 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6602 3.2489 0.6676 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7145 2.0597 1.4610 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4305 1.5725 1.8626 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6562 0.2900 2.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6720 2.6179 2.6853 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3619 2.1538 3.0340 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5312 3.9058 1.8698 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9362 4.9047 2.7223 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8905 4.3887 1.3680 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6462 4.8961 2.4839 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7133 3.4896 -2.3564 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4415 4.4373 -1.5613 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6102 4.2490 -3.0974 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2200 5.2594 -3.9232 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1361 3.9473 -4.1860 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1124 5.3591 -4.5214 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8900 6.1539 -3.6224 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3314 6.0906 -2.3110 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1270 6.8090 -1.3656 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5502 6.5891 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4857 6.9724 1.0450 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1556 8.3030 -1.7210 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9882 9.0245 -0.8065 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6648 8.4834 -3.1542 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5559 9.8681 -3.5143 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8664 7.6099 -4.1251 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4382 7.7323 -5.4345 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2067 1.4702 -1.7807 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8463 1.9772 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3125 1.3356 -1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7724 0.0827 -2.2602 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6464 -1.0118 -1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2561 -2.3391 -1.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7941 -2.2914 -1.8434 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.5237 -4.4209 -0.3931 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.0603 3.4985 -2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0784 4.0133 -4.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5443 1.8555 -7.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3660 -1.3166 -5.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0432 1.2169 -4.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1021 1.2417 -5.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8500 3.9268 -5.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8782 3.5668 -4.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1199 0.5954 -2.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3784 1.4373 -1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6308 0.1573 -2.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5798 -0.6161 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8002 1.8260 -0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6982 3.5784 0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8433 1.3122 0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2185 -0.4340 2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2538 0.4857 3.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7109 -0.1708 2.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2015 2.8272 3.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9276 2.9256 3.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8421 3.7387 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7734 5.7015 2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7504 5.2300 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9966 5.3401 3.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4359 3.0739 -3.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1892 3.9626 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9782 4.8081 -2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8871 5.6853 -3.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0776 3.8500 -3.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9224 5.7900 -3.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1504 6.4087 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6205 7.1497 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3077 5.5318 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7840 7.8795 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1482 8.7316 -1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1120 9.9054 -1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7346 8.2459 -3.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7331 9.8961 -4.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8351 7.9766 -4.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9740 7.0734 -5.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5205 1.3829 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9348 1.9496 -0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5448 3.0115 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8526 0.8776 -2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7620 2.3158 -1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5021 0.7205 -0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4127 -1.1918 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6814 -4.7866 -2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1299 -7.0491 -2.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
63 64 1 0
65 66 1 0
67 68 1 0
18 17 1 0
75 77 1 0
15 16 2 0
16 17 1 0
15 77 1 0
44 45 1 0
42 43 1 0
15 14 1 0
77 79 1 0
79 81 1 0
81 83 1 0
14 83 1 0
43 44 1 0
44 46 1 0
46 48 1 0
48 50 1 0
50 42 1 0
14 13 1 0
83 8 1 0
8 9 1 0
9 10 1 0
10 13 1 0
50 51 1 0
69 70 1 1
46 47 1 0
77 78 1 1
25 56 1 0
79 80 1 0
56 33 1 0
81 82 1 0
33 31 1 0
8 7 1 0
23 24 1 0
31 27 1 0
69 71 1 0
27 26 1 0
19 20 1 6
26 25 1 0
10 11 1 6
83 84 1 6
31 32 1 0
7 5 1 0
33 34 1 0
84 85 1 0
56 57 1 0
10 12 1 0
22 23 1 0
28 29 2 0
28 30 1 0
61 62 1 0
58 67 1 0
67 65 1 0
22 21 1 0
23 69 1 0
69 72 1 0
19 21 1 0
19 72 1 0
65 63 1 0
63 60 1 0
35 54 1 0
54 52 1 0
52 40 1 0
40 37 1 0
37 36 1 0
36 35 1 0
40 41 1 0
52 53 1 0
54 55 1 0
60 59 1 0
38 39 1 0
59 58 1 0
5 6 2 0
19 18 1 0
5 3 1 0
72 73 1 0
3 2 2 0
73 74 1 0
3 4 1 0
74 75 1 0
2 1 1 0
18 75 1 0
75 76 1 6
48 49 1 0
42 41 1 0
60 61 1 0
58 57 1 0
27 28 1 0
25 24 1 0
35 34 1 0
37 38 1 0
51139 1 0
42129 1 6
46134 1 1
47135 1 0
50138 1 6
44130 1 6
49137 1 0
48136 1 6
45131 1 0
45132 1 0
45133 1 0
58145 1 1
63150 1 6
64151 1 0
65152 1 1
66153 1 0
67154 1 6
68155 1 0
61147 1 0
61148 1 0
60146 1 1
25117 1 6
31120 1 1
32121 1 0
33122 1 6
56144 1 1
27118 1 6
22114 1 0
22115 1 0
23116 1 1
21112 1 0
21113 1 0
72162 1 6
73163 1 0
73164 1 0
74165 1 0
74166 1 0
18108 1 1
16105 1 0
17106 1 0
17107 1 0
79173 1 6
14104 1 6
8 93 1 6
9 94 1 0
9 95 1 0
13102 1 0
13103 1 0
70156 1 0
70157 1 0
70158 1 0
78170 1 0
78171 1 0
78172 1 0
80174 1 0
82176 1 0
71159 1 0
71160 1 0
71161 1 0
20109 1 0
20110 1 0
20111 1 0
11 96 1 0
11 97 1 0
11 98 1 0
84177 1 0
84178 1 0
85179 1 0
81175 1 1
12 99 1 0
12100 1 0
12101 1 0
30119 1 0
62149 1 0
35123 1 6
40128 1 1
52140 1 6
53141 1 0
54142 1 1
55143 1 0
38125 1 0
38126 1 0
37124 1 6
39127 1 0
2 89 1 0
4 90 1 0
4 91 1 0
4 92 1 0
1 86 1 0
1 87 1 0
1 88 1 0
76167 1 0
76168 1 0
76169 1 0
M END
3D SDF for NP0033798 (3-O-alpha-L-rhamnopyranosyl-(1-4)-beta-D-galactopyranosyl-(1-3)-[beta-D-g+)
Mrv1652306202119423D
179187 0 0 0 0 999 V2000
-8.7935 -10.3979 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6712 -10.2626 0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1567 -9.1295 1.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0004 -9.1481 2.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7445 -7.7928 1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9325 -7.5776 0.9944 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7524 -6.8703 1.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1304 -5.5023 0.8905 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4075 -4.8203 2.2364 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7133 -3.3180 2.1170 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0835 -3.0863 1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7728 -2.7081 3.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5874 -2.6255 1.3218 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2880 -3.2762 -0.0453 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1910 -2.5115 -0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5855 -1.5898 -1.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6877 -0.7362 -2.5613 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2190 -0.7923 -2.1077 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2103 0.1190 -2.9274 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0656 -0.3351 -4.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7907 1.5614 -2.9842 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8263 2.6598 -3.4214 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3870 2.5215 -2.9144 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4624 2.1609 -4.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8915 3.2822 -4.8082 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1802 2.8864 -6.1481 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1009 1.7937 -6.2290 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3503 0.4565 -6.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2808 0.2390 -6.7934 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9772 -0.5628 -5.6192 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2362 1.8660 -5.1886 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4336 1.3753 -5.8171 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4488 3.3114 -4.6983 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3794 3.3789 -3.5858 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7565 3.2805 -3.9462 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1856 1.9216 -3.8507 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3818 1.3930 -2.5239 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1077 0.7117 -2.0183 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4195 -0.2160 -0.9867 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0538 2.3762 -1.5263 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0938 2.9691 -0.6220 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6602 3.2489 0.6676 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7145 2.0597 1.4610 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4305 1.5725 1.8626 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6562 0.2900 2.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6720 2.6179 2.6853 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3619 2.1538 3.0340 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5312 3.9058 1.8698 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9362 4.9047 2.7223 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8905 4.3887 1.3680 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6462 4.8961 2.4839 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7133 3.4896 -2.3564 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4415 4.4373 -1.5613 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6102 4.2490 -3.0974 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2200 5.2594 -3.9232 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1361 3.9473 -4.1860 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1124 5.3591 -4.5214 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8900 6.1539 -3.6224 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3314 6.0906 -2.3110 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1270 6.8090 -1.3656 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5502 6.5891 0.0360 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4857 6.9724 1.0450 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1556 8.3030 -1.7210 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9882 9.0245 -0.8065 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6648 8.4834 -3.1542 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5559 9.8681 -3.5143 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8664 7.6099 -4.1251 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4382 7.7323 -5.4345 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2067 1.4702 -1.7807 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8463 1.9772 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3125 1.3356 -1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7724 0.0827 -2.2602 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6464 -1.0118 -1.1774 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2561 -2.3391 -1.6210 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7941 -2.2914 -1.8434 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0799 -3.1936 -3.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6875 -2.8545 -0.5693 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2231 -2.1441 0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5237 -4.4209 -0.3931 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2520 -4.7504 0.1947 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6049 -5.1185 0.4734 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3985 -4.7856 1.8491 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0456 -4.8121 -0.0017 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2359 -5.3674 -1.4538 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8005 -6.7159 -1.5748 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7007 -10.7332 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0094 -9.4755 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5288 -11.1509 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2247 -11.2111 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7532 -10.1652 2.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1052 -8.7226 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2366 -8.5698 3.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0705 -5.4945 0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2470 -5.3320 2.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5631 -4.9867 2.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8857 -3.5521 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3072 -2.0157 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1383 -3.4989 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8242 -2.8424 4.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9807 -1.6329 3.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5592 -3.1786 4.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6924 -2.6150 1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8482 -1.5690 1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2143 -3.1475 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6482 -1.4043 -1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0636 0.2901 -2.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7989 -1.0422 -3.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2274 -0.2969 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0352 -0.5071 -4.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5561 0.4268 -4.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4624 -1.2415 -4.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6486 1.5925 -3.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2151 1.8371 -2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8444 2.7247 -4.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2339 3.6143 -3.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0603 3.4985 -2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0784 4.0133 -4.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5443 1.8555 -7.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3660 -1.3166 -5.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0432 1.2169 -4.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1021 1.2417 -5.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8500 3.9268 -5.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8782 3.5668 -4.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1199 0.5954 -2.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3784 1.4373 -1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6308 0.1573 -2.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5798 -0.6161 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8002 1.8260 -0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6982 3.5784 0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8433 1.3122 0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2185 -0.4340 2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2538 0.4857 3.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7109 -0.1708 2.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2015 2.8272 3.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9276 2.9256 3.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8421 3.7387 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7734 5.7015 2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7504 5.2300 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9966 5.3401 3.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4359 3.0739 -3.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1892 3.9626 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9782 4.8081 -2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8871 5.6853 -3.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0776 3.8500 -3.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9224 5.7900 -3.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1504 6.4087 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6205 7.1497 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3077 5.5318 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7840 7.8795 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1482 8.7316 -1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1120 9.9054 -1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7346 8.2459 -3.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7331 9.8961 -4.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8351 7.9766 -4.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9740 7.0734 -5.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5205 1.3829 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9348 1.9496 -0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5448 3.0115 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8526 0.8776 -2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7620 2.3158 -1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5021 0.7205 -0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0788 -0.2427 -3.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4127 -1.1918 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0995 -0.6845 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9788 -3.1119 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7496 -2.6295 -2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7425 -2.7518 -4.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5525 -4.1513 -3.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1418 -3.4123 -3.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1511 -2.2674 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6991 -2.5388 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4452 -1.0733 0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5460 -4.9118 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1193 -5.7069 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4138 -6.1976 0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4284 -4.7681 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2912 -5.3219 -1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6814 -4.7866 -2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1299 -7.0491 -2.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
63 64 1 0 0 0 0
65 66 1 0 0 0 0
67 68 1 0 0 0 0
18 17 1 0 0 0 0
75 77 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
15 77 1 0 0 0 0
44 45 1 0 0 0 0
42 43 1 0 0 0 0
15 14 1 0 0 0 0
77 79 1 0 0 0 0
79 81 1 0 0 0 0
81 83 1 0 0 0 0
14 83 1 0 0 0 0
43 44 1 0 0 0 0
44 46 1 0 0 0 0
46 48 1 0 0 0 0
48 50 1 0 0 0 0
50 42 1 0 0 0 0
14 13 1 0 0 0 0
83 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 13 1 0 0 0 0
50 51 1 0 0 0 0
69 70 1 1 0 0 0
46 47 1 0 0 0 0
77 78 1 1 0 0 0
25 56 1 0 0 0 0
79 80 1 0 0 0 0
56 33 1 0 0 0 0
81 82 1 0 0 0 0
33 31 1 0 0 0 0
8 7 1 0 0 0 0
23 24 1 0 0 0 0
31 27 1 0 0 0 0
69 71 1 0 0 0 0
27 26 1 0 0 0 0
19 20 1 6 0 0 0
26 25 1 0 0 0 0
10 11 1 6 0 0 0
83 84 1 6 0 0 0
31 32 1 0 0 0 0
7 5 1 0 0 0 0
33 34 1 0 0 0 0
84 85 1 0 0 0 0
56 57 1 0 0 0 0
10 12 1 0 0 0 0
22 23 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
61 62 1 0 0 0 0
58 67 1 0 0 0 0
67 65 1 0 0 0 0
22 21 1 0 0 0 0
23 69 1 0 0 0 0
69 72 1 0 0 0 0
19 21 1 0 0 0 0
19 72 1 0 0 0 0
65 63 1 0 0 0 0
63 60 1 0 0 0 0
35 54 1 0 0 0 0
54 52 1 0 0 0 0
52 40 1 0 0 0 0
40 37 1 0 0 0 0
37 36 1 0 0 0 0
36 35 1 0 0 0 0
40 41 1 0 0 0 0
52 53 1 0 0 0 0
54 55 1 0 0 0 0
60 59 1 0 0 0 0
38 39 1 0 0 0 0
59 58 1 0 0 0 0
5 6 2 0 0 0 0
19 18 1 0 0 0 0
5 3 1 0 0 0 0
72 73 1 0 0 0 0
3 2 2 0 0 0 0
73 74 1 0 0 0 0
3 4 1 0 0 0 0
74 75 1 0 0 0 0
2 1 1 0 0 0 0
18 75 1 0 0 0 0
75 76 1 6 0 0 0
48 49 1 0 0 0 0
42 41 1 0 0 0 0
60 61 1 0 0 0 0
58 57 1 0 0 0 0
27 28 1 0 0 0 0
25 24 1 0 0 0 0
35 34 1 0 0 0 0
37 38 1 0 0 0 0
51139 1 0 0 0 0
42129 1 6 0 0 0
46134 1 1 0 0 0
47135 1 0 0 0 0
50138 1 6 0 0 0
44130 1 6 0 0 0
49137 1 0 0 0 0
48136 1 6 0 0 0
45131 1 0 0 0 0
45132 1 0 0 0 0
45133 1 0 0 0 0
58145 1 1 0 0 0
63150 1 6 0 0 0
64151 1 0 0 0 0
65152 1 1 0 0 0
66153 1 0 0 0 0
67154 1 6 0 0 0
68155 1 0 0 0 0
61147 1 0 0 0 0
61148 1 0 0 0 0
60146 1 1 0 0 0
25117 1 6 0 0 0
31120 1 1 0 0 0
32121 1 0 0 0 0
33122 1 6 0 0 0
56144 1 1 0 0 0
27118 1 6 0 0 0
22114 1 0 0 0 0
22115 1 0 0 0 0
23116 1 1 0 0 0
21112 1 0 0 0 0
21113 1 0 0 0 0
72162 1 6 0 0 0
73163 1 0 0 0 0
73164 1 0 0 0 0
74165 1 0 0 0 0
74166 1 0 0 0 0
18108 1 1 0 0 0
16105 1 0 0 0 0
17106 1 0 0 0 0
17107 1 0 0 0 0
79173 1 6 0 0 0
14104 1 6 0 0 0
8 93 1 6 0 0 0
9 94 1 0 0 0 0
9 95 1 0 0 0 0
13102 1 0 0 0 0
13103 1 0 0 0 0
70156 1 0 0 0 0
70157 1 0 0 0 0
70158 1 0 0 0 0
78170 1 0 0 0 0
78171 1 0 0 0 0
78172 1 0 0 0 0
80174 1 0 0 0 0
82176 1 0 0 0 0
71159 1 0 0 0 0
71160 1 0 0 0 0
71161 1 0 0 0 0
20109 1 0 0 0 0
20110 1 0 0 0 0
20111 1 0 0 0 0
11 96 1 0 0 0 0
11 97 1 0 0 0 0
11 98 1 0 0 0 0
84177 1 0 0 0 0
84178 1 0 0 0 0
85179 1 0 0 0 0
81175 1 1 0 0 0
12 99 1 0 0 0 0
12100 1 0 0 0 0
12101 1 0 0 0 0
30119 1 0 0 0 0
62149 1 0 0 0 0
35123 1 6 0 0 0
40128 1 1 0 0 0
52140 1 6 0 0 0
53141 1 0 0 0 0
54142 1 1 0 0 0
55143 1 0 0 0 0
38125 1 0 0 0 0
38126 1 0 0 0 0
37124 1 6 0 0 0
39127 1 0 0 0 0
2 89 1 0 0 0 0
4 90 1 0 0 0 0
4 91 1 0 0 0 0
4 92 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
76167 1 0 0 0 0
76168 1 0 0 0 0
76169 1 0 0 0 0
M END
> <DATABASE_ID>
NP0033798
> <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(=C(\[H])C([H])([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[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H94O26/c1-11-23(2)49(76)80-32-19-54(4,5)18-26-25-12-13-30-56(8)16-15-31(55(6,7)29(56)14-17-57(30,9)58(25,10)46(72)47(73)59(26,32)22-62)81-53-45(85-51-39(69)36(66)34(64)27(20-60)78-51)43(41(71)44(84-53)48(74)75)83-52-40(70)37(67)42(28(21-61)79-52)82-50-38(68)35(65)33(63)24(3)77-50/h11-12,24,26-47,50-53,60-73H,13-22H2,1-10H3,(H,74,75)/b23-11-/t24-,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46-,47+,50-,51-,52-,53+,56-,57+,58-,59+/m0/s1
> <INCHI_KEY>
MXJGUMKBFKNVCI-VRARJWAOSA-N
> <FORMULA>
C59H94O26
> <MOLECULAR_WEIGHT>
1219.375
> <EXACT_MASS>
1218.603333147
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
179
> <JCHEM_AVERAGE_POLARIZABILITY>
126.29987069892651
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aS,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2Z)-2-methylbut-2-enoyl]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}-4-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.92
> <JCHEM_LOGP>
-0.7614694466666703
> <ALOGPS_LOGS>
-2.92
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.808723105796096
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.337238287635197
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228437821364
> <JCHEM_POLAR_SURFACE_AREA>
420.66000000000014
> <JCHEM_REFRACTIVITY>
289.7272
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.46e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aS,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-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 NP0033798 (3-O-alpha-L-rhamnopyranosyl-(1-4)-beta-D-galactopyranosyl-(1-3)-[beta-D-g+)
RDKit 3D
179187 0 0 0 0 0 0 0 0999 V2000
-8.7935 -10.3979 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6712 -10.2626 0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1567 -9.1295 1.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0004 -9.1481 2.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7445 -7.7928 1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9325 -7.5776 0.9944 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7524 -6.8703 1.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1304 -5.5023 0.8905 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4075 -4.8203 2.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7133 -3.3180 2.1170 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0835 -3.0863 1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7728 -2.7081 3.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5874 -2.6255 1.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2880 -3.2762 -0.0453 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1910 -2.5115 -0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5855 -1.5898 -1.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6877 -0.7362 -2.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2190 -0.7923 -2.1077 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2103 0.1190 -2.9274 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0656 -0.3351 -4.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7907 1.5614 -2.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8263 2.6598 -3.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3870 2.5215 -2.9144 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4624 2.1609 -4.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8915 3.2822 -4.8082 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1802 2.8864 -6.1481 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1009 1.7937 -6.2290 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3503 0.4565 -6.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2808 0.2390 -6.7934 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9772 -0.5628 -5.6192 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2362 1.8660 -5.1886 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4336 1.3753 -5.8171 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4488 3.3114 -4.6983 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3794 3.3789 -3.5858 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7565 3.2805 -3.9462 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1856 1.9216 -3.8507 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3818 1.3930 -2.5239 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1077 0.7117 -2.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4195 -0.2160 -0.9867 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0538 2.3762 -1.5263 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0938 2.9691 -0.6220 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6602 3.2489 0.6676 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7145 2.0597 1.4610 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4305 1.5725 1.8626 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6562 0.2900 2.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6720 2.6179 2.6853 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3619 2.1538 3.0340 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5312 3.9058 1.8698 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9362 4.9047 2.7223 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8905 4.3887 1.3680 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6462 4.8961 2.4839 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7133 3.4896 -2.3564 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4415 4.4373 -1.5613 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6102 4.2490 -3.0974 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2200 5.2594 -3.9232 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1361 3.9473 -4.1860 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0033798 (3-O-alpha-L-rhamnopyranosyl-(1-4)-beta-D-galactopyranosyl-(1-3)-[beta-D-g+)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -8.793 -10.398 -0.021 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.671 -10.263 0.960 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.157 -9.130 1.478 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.000 -9.148 2.435 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.745 -7.793 1.176 0.00 0.00 C+0 HETATM 6 O UNK 0 -8.932 -7.578 0.994 0.00 0.00 O+0 HETATM 7 O UNK 0 -6.752 -6.870 1.156 0.00 0.00 O+0 HETATM 8 C UNK 0 -7.130 -5.502 0.891 0.00 0.00 C+0 HETATM 9 C UNK 0 -7.407 -4.820 2.236 0.00 0.00 C+0 HETATM 10 C UNK 0 -7.713 -3.318 2.117 0.00 0.00 C+0 HETATM 11 C UNK 0 -9.084 -3.086 1.451 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.773 -2.708 3.532 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.587 -2.626 1.322 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.288 -3.276 -0.045 0.00 0.00 C+0 HETATM 15 C UNK 0 -5.191 -2.511 -0.808 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.585 -1.590 -1.714 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.688 -0.736 -2.561 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.219 -0.792 -2.108 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.210 0.119 -2.927 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.066 -0.335 -4.400 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.791 1.561 -2.984 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.826 2.660 -3.421 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.387 2.522 -2.914 0.00 0.00 C+0 HETATM 24 O UNK 0 0.462 2.161 -4.026 0.00 0.00 O+0 HETATM 25 C UNK 0 0.892 3.282 -4.808 0.00 0.00 C+0 HETATM 26 O UNK 0 1.180 2.886 -6.148 0.00 0.00 O+0 HETATM 27 C UNK 0 2.101 1.794 -6.229 0.00 0.00 C+0 HETATM 28 C UNK 0 1.350 0.457 -6.240 0.00 0.00 C+0 HETATM 29 O UNK 0 0.281 0.239 -6.793 0.00 0.00 O+0 HETATM 30 O UNK 0 1.977 -0.563 -5.619 0.00 0.00 O+0 HETATM 31 C UNK 0 3.236 1.866 -5.189 0.00 0.00 C+0 HETATM 32 O UNK 0 4.434 1.375 -5.817 0.00 0.00 O+0 HETATM 33 C UNK 0 3.449 3.311 -4.698 0.00 0.00 C+0 HETATM 34 O UNK 0 4.379 3.379 -3.586 0.00 0.00 O+0 HETATM 35 C UNK 0 5.757 3.281 -3.946 0.00 0.00 C+0 HETATM 36 O UNK 0 6.186 1.922 -3.851 0.00 0.00 O+0 HETATM 37 C UNK 0 6.382 1.393 -2.524 0.00 0.00 C+0 HETATM 38 C UNK 0 5.108 0.712 -2.018 0.00 0.00 C+0 HETATM 39 O UNK 0 5.420 -0.216 -0.987 0.00 0.00 O+0 HETATM 40 C UNK 0 7.054 2.376 -1.526 0.00 0.00 C+0 HETATM 41 O UNK 0 6.094 2.969 -0.622 0.00 0.00 O+0 HETATM 42 C UNK 0 6.660 3.249 0.668 0.00 0.00 C+0 HETATM 43 O UNK 0 6.715 2.060 1.461 0.00 0.00 O+0 HETATM 44 C UNK 0 5.431 1.573 1.863 0.00 0.00 C+0 HETATM 45 C UNK 0 5.656 0.290 2.656 0.00 0.00 C+0 HETATM 46 C UNK 0 4.672 2.618 2.685 0.00 0.00 C+0 HETATM 47 O UNK 0 3.362 2.154 3.034 0.00 0.00 O+0 HETATM 48 C UNK 0 4.531 3.906 1.870 0.00 0.00 C+0 HETATM 49 O UNK 0 3.936 4.905 2.722 0.00 0.00 O+0 HETATM 50 C UNK 0 5.891 4.389 1.368 0.00 0.00 C+0 HETATM 51 O UNK 0 6.646 4.896 2.484 0.00 0.00 O+0 HETATM 52 C UNK 0 7.713 3.490 -2.356 0.00 0.00 C+0 HETATM 53 O UNK 0 8.441 4.437 -1.561 0.00 0.00 O+0 HETATM 54 C UNK 0 6.610 4.249 -3.097 0.00 0.00 C+0 HETATM 55 O UNK 0 7.220 5.259 -3.923 0.00 0.00 O+0 HETATM 56 C UNK 0 2.136 3.947 -4.186 0.00 0.00 C+0 HETATM 57 O UNK 0 2.112 5.359 -4.521 0.00 0.00 O+0 HETATM 58 C UNK 0 2.890 6.154 -3.622 0.00 0.00 C+0 HETATM 59 O UNK 0 2.331 6.091 -2.311 0.00 0.00 O+0 HETATM 60 C UNK 0 3.127 6.809 -1.366 0.00 0.00 C+0 HETATM 61 C UNK 0 2.550 6.589 0.036 0.00 0.00 C+0 HETATM 62 O UNK 0 3.486 6.972 1.045 0.00 0.00 O+0 HETATM 63 C UNK 0 3.156 8.303 -1.721 0.00 0.00 C+0 HETATM 64 O UNK 0 3.988 9.024 -0.807 0.00 0.00 O+0 HETATM 65 C UNK 0 3.665 8.483 -3.154 0.00 0.00 C+0 HETATM 66 O UNK 0 3.556 9.868 -3.514 0.00 0.00 O+0 HETATM 67 C UNK 0 2.866 7.610 -4.125 0.00 0.00 C+0 HETATM 68 O UNK 0 3.438 7.732 -5.434 0.00 0.00 O+0 HETATM 69 C UNK 0 -0.207 1.470 -1.781 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.846 1.977 -0.467 0.00 0.00 C+0 HETATM 71 C UNK 0 1.313 1.336 -1.480 0.00 0.00 C+0 HETATM 72 C UNK 0 -0.772 0.083 -2.260 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.646 -1.012 -1.177 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.256 -2.339 -1.621 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.794 -2.291 -1.843 0.00 0.00 C+0 HETATM 76 C UNK 0 -3.080 -3.194 -3.087 0.00 0.00 C+0 HETATM 77 C UNK 0 -3.688 -2.854 -0.569 0.00 0.00 C+0 HETATM 78 C UNK 0 -3.223 -2.144 0.735 0.00 0.00 C+0 HETATM 79 C UNK 0 -3.524 -4.421 -0.393 0.00 0.00 C+0 HETATM 80 O UNK 0 -2.252 -4.750 0.195 0.00 0.00 O+0 HETATM 81 C UNK 0 -4.605 -5.119 0.473 0.00 0.00 C+0 HETATM 82 O UNK 0 -4.399 -4.786 1.849 0.00 0.00 O+0 HETATM 83 C UNK 0 -6.046 -4.812 -0.002 0.00 0.00 C+0 HETATM 84 C UNK 0 -6.236 -5.367 -1.454 0.00 0.00 C+0 HETATM 85 O UNK 0 -5.801 -6.716 -1.575 0.00 0.00 O+0 HETATM 86 H UNK 0 -9.701 -10.733 0.490 0.00 0.00 H+0 HETATM 87 H UNK 0 -9.009 -9.476 -0.564 0.00 0.00 H+0 HETATM 88 H UNK 0 -8.529 -11.151 -0.771 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.225 -11.211 1.254 0.00 0.00 H+0 HETATM 90 H UNK 0 -5.753 -10.165 2.758 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.105 -8.723 1.970 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.237 -8.570 3.335 0.00 0.00 H+0 HETATM 93 H UNK 0 -8.070 -5.495 0.324 0.00 0.00 H+0 HETATM 94 H UNK 0 -8.247 -5.332 2.727 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.563 -4.987 2.916 0.00 0.00 H+0 HETATM 96 H UNK 0 -9.886 -3.552 2.035 0.00 0.00 H+0 HETATM 97 H UNK 0 -9.307 -2.016 1.379 0.00 0.00 H+0 HETATM 98 H UNK 0 -9.138 -3.499 0.440 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.824 -2.842 4.064 0.00 0.00 H+0 HETATM 100 H UNK 0 -7.981 -1.633 3.491 0.00 0.00 H+0 HETATM 101 H UNK 0 -8.559 -3.179 4.133 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.692 -2.615 1.946 0.00 0.00 H+0 HETATM 103 H UNK 0 -6.848 -1.569 1.169 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.214 -3.147 -0.625 0.00 0.00 H+0 HETATM 105 H UNK 0 -6.648 -1.404 -1.866 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.064 0.290 -2.489 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.799 -1.042 -3.606 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.227 -0.297 -1.128 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.035 -0.507 -4.876 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.556 0.427 -4.997 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.462 -1.242 -4.497 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.649 1.593 -3.670 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.215 1.837 -2.014 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.844 2.725 -4.516 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.234 3.614 -3.064 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.060 3.498 -2.534 0.00 0.00 H+0 HETATM 117 H UNK 0 0.078 4.013 -4.884 0.00 0.00 H+0 HETATM 118 H UNK 0 2.544 1.855 -7.232 0.00 0.00 H+0 HETATM 119 H UNK 0 1.366 -1.317 -5.758 0.00 0.00 H+0 HETATM 120 H UNK 0 3.043 1.217 -4.329 0.00 0.00 H+0 HETATM 121 H UNK 0 5.102 1.242 -5.114 0.00 0.00 H+0 HETATM 122 H UNK 0 3.850 3.927 -5.515 0.00 0.00 H+0 HETATM 123 H UNK 0 5.878 3.567 -4.997 0.00 0.00 H+0 HETATM 124 H UNK 0 7.120 0.595 -2.684 0.00 0.00 H+0 HETATM 125 H UNK 0 4.378 1.437 -1.647 0.00 0.00 H+0 HETATM 126 H UNK 0 4.631 0.157 -2.833 0.00 0.00 H+0 HETATM 127 H UNK 0 4.580 -0.616 -0.699 0.00 0.00 H+0 HETATM 128 H UNK 0 7.800 1.826 -0.940 0.00 0.00 H+0 HETATM 129 H UNK 0 7.698 3.578 0.565 0.00 0.00 H+0 HETATM 130 H UNK 0 4.843 1.312 0.976 0.00 0.00 H+0 HETATM 131 H UNK 0 6.218 -0.434 2.056 0.00 0.00 H+0 HETATM 132 H UNK 0 6.254 0.486 3.553 0.00 0.00 H+0 HETATM 133 H UNK 0 4.711 -0.171 2.957 0.00 0.00 H+0 HETATM 134 H UNK 0 5.202 2.827 3.623 0.00 0.00 H+0 HETATM 135 H UNK 0 2.928 2.926 3.449 0.00 0.00 H+0 HETATM 136 H UNK 0 3.842 3.739 1.033 0.00 0.00 H+0 HETATM 137 H UNK 0 3.773 5.702 2.165 0.00 0.00 H+0 HETATM 138 H UNK 0 5.750 5.230 0.680 0.00 0.00 H+0 HETATM 139 H UNK 0 5.997 5.340 3.066 0.00 0.00 H+0 HETATM 140 H UNK 0 8.436 3.074 -3.070 0.00 0.00 H+0 HETATM 141 H UNK 0 9.189 3.963 -1.153 0.00 0.00 H+0 HETATM 142 H UNK 0 5.978 4.808 -2.397 0.00 0.00 H+0 HETATM 143 H UNK 0 7.887 5.685 -3.347 0.00 0.00 H+0 HETATM 144 H UNK 0 2.078 3.850 -3.097 0.00 0.00 H+0 HETATM 145 H UNK 0 3.922 5.790 -3.626 0.00 0.00 H+0 HETATM 146 H UNK 0 4.150 6.409 -1.370 0.00 0.00 H+0 HETATM 147 H UNK 0 1.621 7.150 0.182 0.00 0.00 H+0 HETATM 148 H UNK 0 2.308 5.532 0.185 0.00 0.00 H+0 HETATM 149 H UNK 0 3.784 7.880 0.802 0.00 0.00 H+0 HETATM 150 H UNK 0 2.148 8.732 -1.644 0.00 0.00 H+0 HETATM 151 H UNK 0 4.112 9.905 -1.221 0.00 0.00 H+0 HETATM 152 H UNK 0 4.735 8.246 -3.211 0.00 0.00 H+0 HETATM 153 H UNK 0 3.733 9.896 -4.477 0.00 0.00 H+0 HETATM 154 H UNK 0 1.835 7.977 -4.199 0.00 0.00 H+0 HETATM 155 H UNK 0 2.974 7.073 -5.989 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.521 1.383 0.394 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.935 1.950 -0.468 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.545 3.011 -0.263 0.00 0.00 H+0 HETATM 159 H UNK 0 1.853 0.878 -2.314 0.00 0.00 H+0 HETATM 160 H UNK 0 1.762 2.316 -1.284 0.00 0.00 H+0 HETATM 161 H UNK 0 1.502 0.721 -0.594 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.079 -0.243 -3.051 0.00 0.00 H+0 HETATM 163 H UNK 0 0.413 -1.192 -0.960 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.099 -0.685 -0.239 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.979 -3.112 -0.902 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.750 -2.630 -2.552 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.743 -2.752 -4.022 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.553 -4.151 -3.013 0.00 0.00 H+0 HETATM 169 H UNK 0 -4.142 -3.412 -3.221 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.151 -2.267 0.909 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.699 -2.539 1.630 0.00 0.00 H+0 HETATM 172 H UNK 0 -3.445 -1.073 0.736 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.546 -4.912 -1.367 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.119 -5.707 0.062 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.414 -6.198 0.428 0.00 0.00 H+0 HETATM 176 H UNK 0 -3.428 -4.768 1.973 0.00 0.00 H+0 HETATM 177 H UNK 0 -7.291 -5.322 -1.749 0.00 0.00 H+0 HETATM 178 H UNK 0 -5.681 -4.787 -2.194 0.00 0.00 H+0 HETATM 179 H UNK 0 -6.130 -7.049 -2.428 0.00 0.00 H+0 CONECT 1 2 86 87 88 CONECT 2 3 1 89 CONECT 3 5 2 4 CONECT 4 3 90 91 92 CONECT 5 7 6 3 CONECT 6 5 CONECT 7 8 5 CONECT 8 83 9 7 93 CONECT 9 8 10 94 95 CONECT 10 9 13 11 12 CONECT 11 10 96 97 98 CONECT 12 10 99 100 101 CONECT 13 14 10 102 103 CONECT 14 15 83 13 104 CONECT 15 16 77 14 CONECT 16 15 17 105 CONECT 17 18 16 106 107 CONECT 18 17 19 75 108 CONECT 19 20 21 72 18 CONECT 20 19 109 110 111 CONECT 21 22 19 112 113 CONECT 22 23 21 114 115 CONECT 23 24 22 69 116 CONECT 24 23 25 CONECT 25 56 26 24 117 CONECT 26 27 25 CONECT 27 31 26 28 118 CONECT 28 29 30 27 CONECT 29 28 CONECT 30 28 119 CONECT 31 33 27 32 120 CONECT 32 31 121 CONECT 33 56 31 34 122 CONECT 34 33 35 CONECT 35 54 36 34 123 CONECT 36 37 35 CONECT 37 40 36 38 124 CONECT 38 39 37 125 126 CONECT 39 38 127 CONECT 40 52 37 41 128 CONECT 41 40 42 CONECT 42 43 50 41 129 CONECT 43 42 44 CONECT 44 45 43 46 130 CONECT 45 44 131 132 133 CONECT 46 44 48 47 134 CONECT 47 46 135 CONECT 48 46 50 49 136 CONECT 49 48 137 CONECT 50 48 42 51 138 CONECT 51 50 139 CONECT 52 54 40 53 140 CONECT 53 52 141 CONECT 54 35 52 55 142 CONECT 55 54 143 CONECT 56 25 33 57 144 CONECT 57 56 58 CONECT 58 67 59 57 145 CONECT 59 60 58 CONECT 60 63 59 61 146 CONECT 61 62 60 147 148 CONECT 62 61 149 CONECT 63 64 65 60 150 CONECT 64 63 151 CONECT 65 66 67 63 152 CONECT 66 65 153 CONECT 67 68 58 65 154 CONECT 68 67 155 CONECT 69 70 71 23 72 CONECT 70 69 156 157 158 CONECT 71 69 159 160 161 CONECT 72 69 19 73 162 CONECT 73 72 74 163 164 CONECT 74 73 75 165 166 CONECT 75 77 74 18 76 CONECT 76 75 167 168 169 CONECT 77 75 15 79 78 CONECT 78 77 170 171 172 CONECT 79 77 81 80 173 CONECT 80 79 174 CONECT 81 79 83 82 175 CONECT 82 81 176 CONECT 83 81 14 8 84 CONECT 84 83 85 177 178 CONECT 85 84 179 CONECT 86 1 CONECT 87 1 CONECT 88 1 CONECT 89 2 CONECT 90 4 CONECT 91 4 CONECT 92 4 CONECT 93 8 CONECT 94 9 CONECT 95 9 CONECT 96 11 CONECT 97 11 CONECT 98 11 CONECT 99 12 CONECT 100 12 CONECT 101 12 CONECT 102 13 CONECT 103 13 CONECT 104 14 CONECT 105 16 CONECT 106 17 CONECT 107 17 CONECT 108 18 CONECT 109 20 CONECT 110 20 CONECT 111 20 CONECT 112 21 CONECT 113 21 CONECT 114 22 CONECT 115 22 CONECT 116 23 CONECT 117 25 CONECT 118 27 CONECT 119 30 CONECT 120 31 CONECT 121 32 CONECT 122 33 CONECT 123 35 CONECT 124 37 CONECT 125 38 CONECT 126 38 CONECT 127 39 CONECT 128 40 CONECT 129 42 CONECT 130 44 CONECT 131 45 CONECT 132 45 CONECT 133 45 CONECT 134 46 CONECT 135 47 CONECT 136 48 CONECT 137 49 CONECT 138 50 CONECT 139 51 CONECT 140 52 CONECT 141 53 CONECT 142 54 CONECT 143 55 CONECT 144 56 CONECT 145 58 CONECT 146 60 CONECT 147 61 CONECT 148 61 CONECT 149 62 CONECT 150 63 CONECT 151 64 CONECT 152 65 CONECT 153 66 CONECT 154 67 CONECT 155 68 CONECT 156 70 CONECT 157 70 CONECT 158 70 CONECT 159 71 CONECT 160 71 CONECT 161 71 CONECT 162 72 CONECT 163 73 CONECT 164 73 CONECT 165 74 CONECT 166 74 CONECT 167 76 CONECT 168 76 CONECT 169 76 CONECT 170 78 CONECT 171 78 CONECT 172 78 CONECT 173 79 CONECT 174 80 CONECT 175 81 CONECT 176 82 CONECT 177 84 CONECT 178 84 CONECT 179 85 MASTER 0 0 0 0 0 0 0 0 179 0 374 0 END 3D PDB for NP0033798 (3-O-alpha-L-rhamnopyranosyl-(1-4)-beta-D-galactopyranosyl-(1-3)-[beta-D-g+)SMILES for NP0033798 (3-O-alpha-L-rhamnopyranosyl-(1-4)-beta-D-galactopyranosyl-(1-3)-[beta-D-g+)[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(=C(\[H])C([H])([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[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] INCHI for NP0033798 (3-O-alpha-L-rhamnopyranosyl-(1-4)-beta-D-galactopyranosyl-(1-3)-[beta-D-g+)InChI=1S/C59H94O26/c1-11-23(2)49(76)80-32-19-54(4,5)18-26-25-12-13-30-56(8)16-15-31(55(6,7)29(56)14-17-57(30,9)58(25,10)46(72)47(73)59(26,32)22-62)81-53-45(85-51-39(69)36(66)34(64)27(20-60)78-51)43(41(71)44(84-53)48(74)75)83-52-40(70)37(67)42(28(21-61)79-52)82-50-38(68)35(65)33(63)24(3)77-50/h11-12,24,26-47,50-53,60-73H,13-22H2,1-10H3,(H,74,75)/b23-11-/t24-,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46-,47+,50-,51-,52-,53+,56-,57+,58-,59+/m0/s1 Structure for NP0033798 (3-O-alpha-L-rhamnopyranosyl-(1-4)-beta-D-galactopyranosyl-(1-3)-[beta-D-g+)
3D Structure for NP0033798 (3-O-alpha-L-rhamnopyranosyl-(1-4)-beta-D-galactopyranosyl-(1-3)-[beta-D-g+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H94O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1219.3750 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1218.60333 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aS,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2Z)-2-methylbut-2-enoyl]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}-4-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-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,4aS,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-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(=C(\[H])C([H])([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[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H94O26/c1-11-23(2)49(76)80-32-19-54(4,5)18-26-25-12-13-30-56(8)16-15-31(55(6,7)29(56)14-17-57(30,9)58(25,10)46(72)47(73)59(26,32)22-62)81-53-45(85-51-39(69)36(66)34(64)27(20-60)78-51)43(41(71)44(84-53)48(74)75)83-52-40(70)37(67)42(28(21-61)79-52)82-50-38(68)35(65)33(63)24(3)77-50/h11-12,24,26-47,50-53,60-73H,13-22H2,1-10H3,(H,74,75)/b23-11-/t24-,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46-,47+,50-,51-,52-,53+,56-,57+,58-,59+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MXJGUMKBFKNVCI-VRARJWAOSA-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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