Showing NP-Card for 3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-2)-beta-D-glu+ (NP0030654)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 21:57:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:58:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0030654 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-2)-beta-D-glu+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-2)-beta-D-glu+ is found in Diploclisia glaucescens. 3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-2)-beta-D-glu+ was first documented in 2003 (Jayasinghe, L., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0030654 (3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-2)-beta-D-glu+)
Mrv1652306192123573D
168176 0 0 0 0 999 V2000
-10.1870 -0.0635 -1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7104 -0.2551 0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3884 0.0415 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6573 0.4541 -0.6161 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9561 -0.2044 1.7289 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7051 0.8057 2.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3170 -1.6605 2.1200 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3411 -2.2558 3.1357 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8843 -2.3358 2.5918 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7472 -3.7145 1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9174 -3.9227 0.7173 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4762 -4.6949 2.8165 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3463 -6.0193 2.2699 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6043 -6.9755 3.3121 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0030654 (3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-2)-beta-D-glu+)
RDKit 3D
168176 0 0 0 0 0 0 0 0999 V2000
-10.1870 -0.0635 -1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7104 -0.2551 0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3884 0.0415 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6573 0.4541 -0.6161 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9561 -0.2044 1.7289 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7051 0.8057 2.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3170 -1.6605 2.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3411 -2.2558 3.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8843 -2.3358 2.5918 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7472 -3.7145 1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6043 -6.9755 3.3121 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6757 -6.9614 4.4020 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.3707 2.6801 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6017 2.6371 0.9606 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7609 2.3576 0.1453 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5653 3.5147 -0.1234 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7335 4.5487 -0.6582 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4468 5.7646 -0.9150 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4167 6.8244 -1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4564 6.9785 -0.2677 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4624 5.5197 -2.0231 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2138 6.7003 -2.3137 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4213 4.4074 -1.5986 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2690 4.1346 -2.7321 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6871 3.1380 -1.1327 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7006 2.2930 -0.5517 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3841 0.8923 -0.5742 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4015 0.4359 0.7770 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5299 -0.9802 0.9730 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8711 -1.2625 1.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9326 -2.6147 2.1014 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3299 -1.8327 -0.2954 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9401 -1.7831 -0.6686 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1403 -1.3184 -1.4953 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3550 -2.0744 -1.6232 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4814 0.1776 -1.3857 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6193 0.7884 -2.6829 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8353 0.4368 -3.3484 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6590 -0.7547 -4.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6823 -0.6005 -5.1700 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6112 -1.9278 -5.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0318 0.5613 -6.1178 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9968 0.7688 -7.0817 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2407 1.8510 -5.3158 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6729 2.8992 -6.2008 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2965 1.6021 -4.2407 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5251 2.7868 -3.4665 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4273 1.5282 2.0409 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7503 1.4643 2.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3335 1.9529 3.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5449 3.2845 3.5204 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1730 0.1228 1.3341 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9257 -1.0553 2.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5036 -1.1925 2.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6013 -1.2459 1.7339 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5437 -2.6767 1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6171 -1.2167 1.5386 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4294 0.0507 1.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5098 0.3316 4.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9656 1.2010 2.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1775 0.4932 3.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8245 -1.9846 -0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1072 -1.2125 -1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5508 -0.7593 -1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1187 1.3253 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6005 1.4683 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5429 2.8855 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4693 3.4976 -0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7266 3.6119 1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0070 3.8399 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9322 6.0949 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8679 6.5226 -2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8839 7.7968 -1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1806 6.0715 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9546 5.2233 -2.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9577 6.3961 -2.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0922 4.7718 -0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8653 3.3993 -2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2631 2.6405 -2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3944 0.7223 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7354 -1.2495 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9885 -0.6100 2.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7170 -1.0666 0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8232 -2.7519 2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5596 -2.8862 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4341 -2.2002 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5666 -1.5007 -2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6075 -2.0176 -2.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4319 0.3156 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6274 0.2515 -2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6967 -0.4294 -4.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3731 -2.7421 -5.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8506 -1.9084 -6.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5785 -2.1734 -6.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9486 0.3310 -6.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2464 1.5830 -7.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2904 2.1894 -4.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3319 3.7307 -5.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2506 1.3441 -4.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8605 3.4566 -4.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6540 0.8333 3.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5703 1.0629 2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0551 2.4595 3.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6659 1.9212 2.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3559 1.3161 3.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1554 3.4767 4.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1491 -0.1056 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2023 -1.9918 1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6044 -0.9945 3.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6925 -0.3808 3.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2142 0.3539 2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1150 0.8952 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
32 31 1 0
9 10 1 6
74 75 1 0
70 72 1 1
75 76 1 0
26 27 1 1
76 77 1 0
5 6 1 0
31 77 1 0
10 12 1 0
10 11 2 0
41 42 1 0
38 47 1 0
31 30 1 0
77 26 1 0
28 29 2 0
29 30 1 0
28 26 1 0
35 36 1 0
47 45 1 0
45 43 1 0
13 22 1 0
22 20 1 0
20 18 1 0
18 15 1 0
15 14 1 0
14 13 1 0
18 19 1 0
20 21 1 0
22 23 1 0
16 17 1 0
43 40 1 0
28 79 1 0
3 4 2 0
26 25 1 0
3 2 1 0
25 24 1 0
2 1 1 0
5 3 1 6
24 9 1 0
72 73 1 0
38 37 1 0
79 9 1 0
40 39 1 0
35 34 1 0
36 70 1 0
70 74 1 0
32 34 1 0
32 74 1 0
79 80 1 0
9 8 1 0
8 7 1 0
60 68 1 0
68 66 1 0
66 64 1 0
64 62 1 0
62 61 1 0
61 60 1 0
68 69 1 0
64 65 1 0
66 67 1 0
7 5 1 0
5 80 1 0
36 37 1 0
39 38 1 0
70 71 1 0
43 44 1 0
32 33 1 6
45 46 1 0
77 78 1 6
47 48 1 0
49 58 1 0
58 56 1 0
56 54 1 0
54 51 1 0
51 50 1 0
50 49 1 0
54 55 1 0
56 57 1 0
79166 1 6
52 53 1 0
40 41 1 0
15 16 1 0
13 12 1 0
62 63 1 0
60 59 1 0
51 52 1 0
49 48 1 0
58 59 1 0
46129 1 0
38121 1 1
43126 1 6
44127 1 0
45128 1 1
47130 1 6
41123 1 0
41124 1 0
40122 1 1
42125 1 0
35118 1 0
35119 1 0
36120 1 1
34116 1 0
34117 1 0
74158 1 6
75159 1 0
75160 1 0
76161 1 0
76162 1 0
31112 1 1
29109 1 0
30110 1 0
30111 1 0
25104 1 0
25105 1 0
24102 1 0
24103 1 0
8 89 1 0
8 90 1 0
7 87 1 0
7 88 1 0
80167 1 0
80168 1 0
71152 1 0
71153 1 0
71154 1 0
33113 1 0
33114 1 0
33115 1 0
78163 1 0
78164 1 0
78165 1 0
72155 1 0
72156 1 0
27106 1 0
27107 1 0
27108 1 0
6 84 1 0
6 85 1 0
6 86 1 0
17 95 1 0
13 91 1 6
18 96 1 6
19 97 1 0
20 98 1 1
21 99 1 0
22100 1 6
23101 1 0
16 93 1 0
16 94 1 0
15 92 1 1
1 81 1 0
1 82 1 0
1 83 1 0
73157 1 0
69151 1 0
60141 1 1
64146 1 6
65147 1 0
66148 1 1
67149 1 0
68150 1 6
62142 1 1
63143 1 0
63144 1 0
63145 1 0
49131 1 6
54136 1 1
55137 1 0
56138 1 6
57139 1 0
58140 1 1
52133 1 0
52134 1 0
51132 1 1
53135 1 0
M END
3D SDF for NP0030654 (3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-2)-beta-D-glu+)
Mrv1652306192123573D
168176 0 0 0 0 999 V2000
-10.1870 -0.0635 -1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7104 -0.2551 0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3884 0.0415 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6573 0.4541 -0.6161 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9561 -0.2044 1.7289 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7051 0.8057 2.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3170 -1.6605 2.1200 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3411 -2.2558 3.1357 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8843 -2.3358 2.5918 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7472 -3.7145 1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9174 -3.9227 0.7173 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4762 -4.6949 2.8165 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3463 -6.0193 2.2699 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6043 -6.9755 3.3121 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6757 -6.9614 4.4020 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2993 -6.2803 5.6270 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3814 -6.2756 6.7194 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2978 -6.3666 4.0609 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2831 -6.8312 4.9614 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9377 -6.7858 2.6419 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6191 -6.3240 2.3101 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9473 -6.2277 1.6312 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0160 -7.1480 0.5276 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9157 -2.1938 3.7894 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4517 -2.1672 3.3523 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0925 -1.0107 2.3764 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1806 0.3213 3.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1424 -0.9132 1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7921 -0.5755 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4062 -0.2574 -0.4776 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3454 -0.1318 0.6441 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1457 0.0835 0.1287 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6078 -1.0370 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2436 1.3845 -0.7352 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3707 2.6801 0.0511 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6017 2.6371 0.9606 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7609 2.3576 0.1453 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5653 3.5147 -0.1234 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7335 4.5487 -0.6582 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4468 5.7646 -0.9150 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4167 6.8244 -1.3166 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4564 6.9785 -0.2677 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4624 5.5197 -2.0231 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2138 6.7003 -2.3137 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4213 4.4074 -1.5986 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2690 4.1346 -2.7321 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6871 3.1380 -1.1327 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7006 2.2930 -0.5517 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3841 0.8923 -0.5742 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4015 0.4359 0.7770 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5299 -0.9802 0.9730 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8711 -1.2625 1.6638 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9326 -2.6147 2.1014 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3299 -1.8327 -0.2954 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9401 -1.7831 -0.6686 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1403 -1.3184 -1.4953 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3550 -2.0744 -1.6232 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4814 0.1776 -1.3857 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6193 0.7884 -2.6829 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8353 0.4368 -3.3484 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6590 -0.7547 -4.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6823 -0.6005 -5.1700 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6112 -1.9278 -5.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0318 0.5613 -6.1178 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9968 0.7688 -7.0817 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2407 1.8510 -5.3158 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6729 2.8992 -6.2008 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2965 1.6021 -4.2407 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5251 2.7868 -3.4665 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4273 1.5282 2.0409 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7503 1.4643 2.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3335 1.9529 3.0529 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5449 3.2845 3.5204 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1730 0.1228 1.3341 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9257 -1.0553 2.3047 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5036 -1.1925 2.8245 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6013 -1.2459 1.7339 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5437 -2.6767 1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6171 -1.2167 1.5386 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4294 0.0507 1.8803 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0941 0.9870 -1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6468 -0.7113 -1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2455 -0.3369 -1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4708 1.8353 2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4358 0.6856 3.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7917 0.6869 2.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3311 -2.3060 1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3334 -1.7025 2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6992 -3.2501 3.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3800 -1.6419 4.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1324 -6.1887 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5206 -8.0122 4.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2092 -6.8113 5.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5833 -5.2472 5.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8769 -5.9555 7.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2963 -5.2736 4.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6512 -6.6981 5.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8869 -7.8803 2.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0760 -6.5456 3.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5833 -5.2832 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1124 -7.1913 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1452 -1.2869 4.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0529 -3.0163 4.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2414 -3.1407 2.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8237 -2.1049 4.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5098 0.3316 4.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9656 1.2010 2.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1775 0.4932 3.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5593 -0.5240 -0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1333 -1.0344 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4742 0.6836 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5783 0.8193 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8245 -1.9846 -0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1072 -1.2125 -1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5508 -0.7593 -1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1187 1.3253 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6005 1.4683 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5429 2.8855 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4693 3.4976 -0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7266 3.6119 1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0070 3.8399 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9322 6.0949 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8679 6.5226 -2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8839 7.7968 -1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1806 6.0715 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9546 5.2233 -2.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9577 6.3961 -2.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0922 4.7718 -0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8653 3.3993 -2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2631 2.6405 -2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3944 0.7223 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7354 -1.2495 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9885 -0.6100 2.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7170 -1.0666 0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8232 -2.7519 2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5596 -2.8862 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4341 -2.2002 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5666 -1.5007 -2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6075 -2.0176 -2.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4319 0.3156 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6274 0.2515 -2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6967 -0.4294 -4.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3731 -2.7421 -5.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8506 -1.9084 -6.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5785 -2.1734 -6.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9486 0.3310 -6.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2464 1.5830 -7.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2904 2.1894 -4.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3319 3.7307 -5.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2506 1.3441 -4.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8605 3.4566 -4.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6540 0.8333 3.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5703 1.0629 2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0551 2.4595 3.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6659 1.9212 2.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3559 1.3161 3.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1554 3.4767 4.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1491 -0.1056 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2023 -1.9918 1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6044 -0.9945 3.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6925 -0.3808 3.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5505 -2.0966 3.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4035 -2.8994 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6569 -2.8485 0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5060 -3.4528 1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0279 -1.5652 0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2142 0.3539 2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1150 0.8952 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
32 31 1 0 0 0 0
9 10 1 6 0 0 0
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70 72 1 1 0 0 0
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26 27 1 1 0 0 0
76 77 1 0 0 0 0
5 6 1 0 0 0 0
31 77 1 0 0 0 0
10 12 1 0 0 0 0
10 11 2 0 0 0 0
41 42 1 0 0 0 0
38 47 1 0 0 0 0
31 30 1 0 0 0 0
77 26 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
28 26 1 0 0 0 0
35 36 1 0 0 0 0
47 45 1 0 0 0 0
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22 23 1 0 0 0 0
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43 40 1 0 0 0 0
28 79 1 0 0 0 0
3 4 2 0 0 0 0
26 25 1 0 0 0 0
3 2 1 0 0 0 0
25 24 1 0 0 0 0
2 1 1 0 0 0 0
5 3 1 6 0 0 0
24 9 1 0 0 0 0
72 73 1 0 0 0 0
38 37 1 0 0 0 0
79 9 1 0 0 0 0
40 39 1 0 0 0 0
35 34 1 0 0 0 0
36 70 1 0 0 0 0
70 74 1 0 0 0 0
32 34 1 0 0 0 0
32 74 1 0 0 0 0
79 80 1 0 0 0 0
9 8 1 0 0 0 0
8 7 1 0 0 0 0
60 68 1 0 0 0 0
68 66 1 0 0 0 0
66 64 1 0 0 0 0
64 62 1 0 0 0 0
62 61 1 0 0 0 0
61 60 1 0 0 0 0
68 69 1 0 0 0 0
64 65 1 0 0 0 0
66 67 1 0 0 0 0
7 5 1 0 0 0 0
5 80 1 0 0 0 0
36 37 1 0 0 0 0
39 38 1 0 0 0 0
70 71 1 0 0 0 0
43 44 1 0 0 0 0
32 33 1 6 0 0 0
45 46 1 0 0 0 0
77 78 1 6 0 0 0
47 48 1 0 0 0 0
49 58 1 0 0 0 0
58 56 1 0 0 0 0
56 54 1 0 0 0 0
54 51 1 0 0 0 0
51 50 1 0 0 0 0
50 49 1 0 0 0 0
54 55 1 0 0 0 0
56 57 1 0 0 0 0
79166 1 6 0 0 0
52 53 1 0 0 0 0
40 41 1 0 0 0 0
15 16 1 0 0 0 0
13 12 1 0 0 0 0
62 63 1 0 0 0 0
60 59 1 0 0 0 0
51 52 1 0 0 0 0
49 48 1 0 0 0 0
58 59 1 0 0 0 0
46129 1 0 0 0 0
38121 1 1 0 0 0
43126 1 6 0 0 0
44127 1 0 0 0 0
45128 1 1 0 0 0
47130 1 6 0 0 0
41123 1 0 0 0 0
41124 1 0 0 0 0
40122 1 1 0 0 0
42125 1 0 0 0 0
35118 1 0 0 0 0
35119 1 0 0 0 0
36120 1 1 0 0 0
34116 1 0 0 0 0
34117 1 0 0 0 0
74158 1 6 0 0 0
75159 1 0 0 0 0
75160 1 0 0 0 0
76161 1 0 0 0 0
76162 1 0 0 0 0
31112 1 1 0 0 0
29109 1 0 0 0 0
30110 1 0 0 0 0
30111 1 0 0 0 0
25104 1 0 0 0 0
25105 1 0 0 0 0
24102 1 0 0 0 0
24103 1 0 0 0 0
8 89 1 0 0 0 0
8 90 1 0 0 0 0
7 87 1 0 0 0 0
7 88 1 0 0 0 0
80167 1 0 0 0 0
80168 1 0 0 0 0
71152 1 0 0 0 0
71153 1 0 0 0 0
71154 1 0 0 0 0
33113 1 0 0 0 0
33114 1 0 0 0 0
33115 1 0 0 0 0
78163 1 0 0 0 0
78164 1 0 0 0 0
78165 1 0 0 0 0
72155 1 0 0 0 0
72156 1 0 0 0 0
27106 1 0 0 0 0
27107 1 0 0 0 0
27108 1 0 0 0 0
6 84 1 0 0 0 0
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6 86 1 0 0 0 0
17 95 1 0 0 0 0
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22100 1 6 0 0 0
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1 81 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
73157 1 0 0 0 0
69151 1 0 0 0 0
60141 1 1 0 0 0
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65147 1 0 0 0 0
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67149 1 0 0 0 0
68150 1 6 0 0 0
62142 1 1 0 0 0
63143 1 0 0 0 0
63144 1 0 0 0 0
63145 1 0 0 0 0
49131 1 6 0 0 0
54136 1 1 0 0 0
55137 1 0 0 0 0
56138 1 6 0 0 0
57139 1 0 0 0 0
58140 1 1 0 0 0
52133 1 0 0 0 0
52134 1 0 0 0 0
51132 1 1 0 0 0
53135 1 0 0 0 0
M END
> <DATABASE_ID>
NP0030654
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])C([H])([H])[C@@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C2=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@@]6([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C55H88O25/c1-23-32(60)36(64)40(68)44(73-23)78-43-39(67)35(63)28(21-58)76-47(43)79-42-38(66)34(62)27(20-57)75-46(42)77-31-11-12-51(3)29(52(31,4)22-59)10-13-54(6)30(51)9-8-24-25-18-50(2,48(70)72-7)14-16-55(25,17-15-53(24,54)5)49(71)80-45-41(69)37(65)33(61)26(19-56)74-45/h8,23,25-47,56-69H,9-22H2,1-7H3/t23-,25+,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-,54-,55+/m1/s1
> <INCHI_KEY>
DQWXAYHRYOAEHV-AFBIVTIDSA-N
> <FORMULA>
C55H88O25
> <MOLECULAR_WEIGHT>
1149.284
> <EXACT_MASS>
1148.561468334
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
168
> <JCHEM_AVERAGE_POLARIZABILITY>
119.0500515435087
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-methyl 4a-(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4aR,6aS,6bR,8aS,9R,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylate
> <ALOGPS_LOGP>
0.17
> <JCHEM_LOGP>
-1.882016132
> <ALOGPS_LOGS>
-2.79
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.285418401830894
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.835815120349437
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648674372912101
> <JCHEM_POLAR_SURFACE_AREA>
400.4300000000001
> <JCHEM_REFRACTIVITY>
270.01290000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.85e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-methyl 4a-(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4aR,6aS,6bR,8aS,9R,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0030654 (3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-2)-beta-D-glu+)
RDKit 3D
168176 0 0 0 0 0 0 0 0999 V2000
-10.1870 -0.0635 -1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7104 -0.2551 0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3884 0.0415 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6573 0.4541 -0.6161 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9561 -0.2044 1.7289 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7051 0.8057 2.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3170 -1.6605 2.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3411 -2.2558 3.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8843 -2.3358 2.5918 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7472 -3.7145 1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9174 -3.9227 0.7173 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4762 -4.6949 2.8165 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3463 -6.0193 2.2699 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6043 -6.9755 3.3121 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6757 -6.9614 4.4020 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2993 -6.2803 5.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3814 -6.2756 6.7194 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2978 -6.3666 4.0609 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2831 -6.8312 4.9614 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9377 -6.7858 2.6419 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6191 -6.3240 2.3101 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9473 -6.2277 1.6312 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0160 -7.1480 0.5276 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9157 -2.1938 3.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1806 0.3213 3.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1424 -0.9132 1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7921 -0.5755 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4062 -0.2574 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3454 -0.1318 0.6441 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1457 0.0835 0.1287 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6078 -1.0370 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2436 1.3845 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3707 2.6801 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6017 2.6371 0.9606 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7609 2.3576 0.1453 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5653 3.5147 -0.1234 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7335 4.5487 -0.6582 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4468 5.7646 -0.9150 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4167 6.8244 -1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4564 6.9785 -0.2677 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4624 5.5197 -2.0231 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2138 6.7003 -2.3137 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4213 4.4074 -1.5986 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2690 4.1346 -2.7321 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6871 3.1380 -1.1327 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7006 2.2930 -0.5517 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3841 0.8923 -0.5742 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4015 0.4359 0.7770 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5299 -0.9802 0.9730 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8711 -1.2625 1.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9326 -2.6147 2.1014 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3299 -1.8327 -0.2954 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9401 -1.7831 -0.6686 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1403 -1.3184 -1.4953 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3550 -2.0744 -1.6232 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4814 0.1776 -1.3857 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6193 0.7884 -2.6829 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8353 0.4368 -3.3484 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6590 -0.7547 -4.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6823 -0.6005 -5.1700 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6112 -1.9278 -5.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0318 0.5613 -6.1178 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9968 0.7688 -7.0817 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2407 1.8510 -5.3158 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6729 2.8992 -6.2008 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2965 1.6021 -4.2407 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5251 2.7868 -3.4665 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4273 1.5282 2.0409 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7503 1.4643 2.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3335 1.9529 3.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5449 3.2845 3.5204 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1730 0.1228 1.3341 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9257 -1.0553 2.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5036 -1.1925 2.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6013 -1.2459 1.7339 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5437 -2.6767 1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6171 -1.2167 1.5386 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4294 0.0507 1.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0941 0.9870 -1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6468 -0.7113 -1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2455 -0.3369 -1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4708 1.8353 2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4358 0.6856 3.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7917 0.6869 2.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3311 -2.3060 1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3334 -1.7025 2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6992 -3.2501 3.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3800 -1.6419 4.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1324 -6.1887 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5206 -8.0122 4.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2092 -6.8113 5.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5833 -5.2472 5.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8769 -5.9555 7.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2963 -5.2736 4.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6512 -6.6981 5.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8869 -7.8803 2.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0760 -6.5456 3.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5833 -5.2832 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1124 -7.1913 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1452 -1.2869 4.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0529 -3.0163 4.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2414 -3.1407 2.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8237 -2.1049 4.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5098 0.3316 4.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9656 1.2010 2.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1775 0.4932 3.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5593 -0.5240 -0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1333 -1.0344 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4742 0.6836 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5783 0.8193 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8245 -1.9846 -0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1072 -1.2125 -1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5508 -0.7593 -1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1187 1.3253 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6005 1.4683 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5429 2.8855 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4693 3.4976 -0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7266 3.6119 1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0070 3.8399 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9322 6.0949 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8679 6.5226 -2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8839 7.7968 -1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1806 6.0715 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.9577 6.3961 -2.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0922 4.7718 -0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8653 3.3993 -2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2631 2.6405 -2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3944 0.7223 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7354 -1.2495 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9885 -0.6100 2.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7170 -1.0666 0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8232 -2.7519 2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5596 -2.8862 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4341 -2.2002 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5666 -1.5007 -2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6075 -2.0176 -2.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4319 0.3156 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6274 0.2515 -2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6967 -0.4294 -4.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3731 -2.7421 -5.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8506 -1.9084 -6.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5785 -2.1734 -6.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9486 0.3310 -6.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2464 1.5830 -7.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2904 2.1894 -4.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3319 3.7307 -5.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2506 1.3441 -4.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8605 3.4566 -4.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6540 0.8333 3.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5703 1.0629 2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0551 2.4595 3.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6659 1.9212 2.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3559 1.3161 3.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1554 3.4767 4.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1491 -0.1056 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2023 -1.9918 1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6044 -0.9945 3.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6925 -0.3808 3.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5505 -2.0966 3.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4035 -2.8994 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6569 -2.8485 0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5060 -3.4528 1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0279 -1.5652 0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2142 0.3539 2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1150 0.8952 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
32 31 1 0
9 10 1 6
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26 27 1 1
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5 6 1 0
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41 42 1 0
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28 29 2 0
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45128 1 1
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41123 1 0
41124 1 0
40122 1 1
42125 1 0
35118 1 0
35119 1 0
36120 1 1
34116 1 0
34117 1 0
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76161 1 0
76162 1 0
31112 1 1
29109 1 0
30110 1 0
30111 1 0
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25105 1 0
24102 1 0
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8 89 1 0
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71153 1 0
71154 1 0
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33114 1 0
33115 1 0
78163 1 0
78164 1 0
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60141 1 1
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58140 1 1
52133 1 0
52134 1 0
51132 1 1
53135 1 0
M END
PDB for NP0030654 (3-O-[alpha-L-rhamnopyranosyl-(1-2)-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 -10.187 -0.064 -1.225 0.00 0.00 C+0 HETATM 2 O UNK 0 -9.710 -0.255 0.108 0.00 0.00 O+0 HETATM 3 C UNK 0 -8.388 0.042 0.274 0.00 0.00 C+0 HETATM 4 O UNK 0 -7.657 0.454 -0.616 0.00 0.00 O+0 HETATM 5 C UNK 0 -7.956 -0.204 1.729 0.00 0.00 C+0 HETATM 6 C UNK 0 -8.705 0.806 2.616 0.00 0.00 C+0 HETATM 7 C UNK 0 -8.317 -1.661 2.120 0.00 0.00 C+0 HETATM 8 C UNK 0 -7.341 -2.256 3.136 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.884 -2.336 2.592 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.747 -3.715 1.910 0.00 0.00 C+0 HETATM 11 O UNK 0 -5.917 -3.923 0.717 0.00 0.00 O+0 HETATM 12 O UNK 0 -5.476 -4.695 2.817 0.00 0.00 O+0 HETATM 13 C UNK 0 -5.346 -6.019 2.270 0.00 0.00 C+0 HETATM 14 O UNK 0 -5.604 -6.976 3.312 0.00 0.00 O+0 HETATM 15 C UNK 0 -4.676 -6.961 4.402 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.299 -6.280 5.627 0.00 0.00 C+0 HETATM 17 O UNK 0 -4.381 -6.276 6.719 0.00 0.00 O+0 HETATM 18 C UNK 0 -3.298 -6.367 4.061 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.283 -6.831 4.961 0.00 0.00 O+0 HETATM 20 C UNK 0 -2.938 -6.786 2.642 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.619 -6.324 2.310 0.00 0.00 O+0 HETATM 22 C UNK 0 -3.947 -6.228 1.631 0.00 0.00 C+0 HETATM 23 O UNK 0 -4.016 -7.148 0.528 0.00 0.00 O+0 HETATM 24 C UNK 0 -4.916 -2.194 3.789 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.452 -2.167 3.352 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.092 -1.011 2.376 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.181 0.321 3.179 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.142 -0.913 1.260 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.792 -0.576 0.003 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.406 -0.257 -0.478 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.345 -0.132 0.644 0.00 0.00 C+0 HETATM 32 C UNK 0 0.146 0.084 0.129 0.00 0.00 C+0 HETATM 33 C UNK 0 0.608 -1.037 -0.852 0.00 0.00 C+0 HETATM 34 C UNK 0 0.244 1.385 -0.735 0.00 0.00 C+0 HETATM 35 C UNK 0 0.371 2.680 0.051 0.00 0.00 C+0 HETATM 36 C UNK 0 1.602 2.637 0.961 0.00 0.00 C+0 HETATM 37 O UNK 0 2.761 2.358 0.145 0.00 0.00 O+0 HETATM 38 C UNK 0 3.565 3.515 -0.123 0.00 0.00 C+0 HETATM 39 O UNK 0 2.733 4.549 -0.658 0.00 0.00 O+0 HETATM 40 C UNK 0 3.447 5.765 -0.915 0.00 0.00 C+0 HETATM 41 C UNK 0 2.417 6.824 -1.317 0.00 0.00 C+0 HETATM 42 O UNK 0 1.456 6.979 -0.268 0.00 0.00 O+0 HETATM 43 C UNK 0 4.462 5.520 -2.023 0.00 0.00 C+0 HETATM 44 O UNK 0 5.214 6.700 -2.314 0.00 0.00 O+0 HETATM 45 C UNK 0 5.421 4.407 -1.599 0.00 0.00 C+0 HETATM 46 O UNK 0 6.269 4.135 -2.732 0.00 0.00 O+0 HETATM 47 C UNK 0 4.687 3.138 -1.133 0.00 0.00 C+0 HETATM 48 O UNK 0 5.701 2.293 -0.552 0.00 0.00 O+0 HETATM 49 C UNK 0 5.384 0.892 -0.574 0.00 0.00 C+0 HETATM 50 O UNK 0 5.402 0.436 0.777 0.00 0.00 O+0 HETATM 51 C UNK 0 5.530 -0.980 0.973 0.00 0.00 C+0 HETATM 52 C UNK 0 6.871 -1.262 1.664 0.00 0.00 C+0 HETATM 53 O UNK 0 6.933 -2.615 2.101 0.00 0.00 O+0 HETATM 54 C UNK 0 5.330 -1.833 -0.295 0.00 0.00 C+0 HETATM 55 O UNK 0 3.940 -1.783 -0.669 0.00 0.00 O+0 HETATM 56 C UNK 0 6.140 -1.318 -1.495 0.00 0.00 C+0 HETATM 57 O UNK 0 7.355 -2.074 -1.623 0.00 0.00 O+0 HETATM 58 C UNK 0 6.481 0.178 -1.386 0.00 0.00 C+0 HETATM 59 O UNK 0 6.619 0.788 -2.683 0.00 0.00 O+0 HETATM 60 C UNK 0 7.835 0.437 -3.348 0.00 0.00 C+0 HETATM 61 O UNK 0 7.659 -0.755 -4.122 0.00 0.00 O+0 HETATM 62 C UNK 0 6.682 -0.601 -5.170 0.00 0.00 C+0 HETATM 63 C UNK 0 6.611 -1.928 -5.918 0.00 0.00 C+0 HETATM 64 C UNK 0 7.032 0.561 -6.118 0.00 0.00 C+0 HETATM 65 O UNK 0 5.997 0.769 -7.082 0.00 0.00 O+0 HETATM 66 C UNK 0 7.241 1.851 -5.316 0.00 0.00 C+0 HETATM 67 O UNK 0 7.673 2.899 -6.201 0.00 0.00 O+0 HETATM 68 C UNK 0 8.297 1.602 -4.241 0.00 0.00 C+0 HETATM 69 O UNK 0 8.525 2.787 -3.466 0.00 0.00 O+0 HETATM 70 C UNK 0 1.427 1.528 2.041 0.00 0.00 C+0 HETATM 71 C UNK 0 2.750 1.464 2.856 0.00 0.00 C+0 HETATM 72 C UNK 0 0.334 1.953 3.053 0.00 0.00 C+0 HETATM 73 O UNK 0 0.545 3.285 3.520 0.00 0.00 O+0 HETATM 74 C UNK 0 1.173 0.123 1.334 0.00 0.00 C+0 HETATM 75 C UNK 0 0.926 -1.055 2.305 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.504 -1.192 2.825 0.00 0.00 C+0 HETATM 77 C UNK 0 -1.601 -1.246 1.734 0.00 0.00 C+0 HETATM 78 C UNK 0 -1.544 -2.677 1.107 0.00 0.00 C+0 HETATM 79 C UNK 0 -5.617 -1.217 1.539 0.00 0.00 C+0 HETATM 80 C UNK 0 -6.429 0.051 1.880 0.00 0.00 C+0 HETATM 81 H UNK 0 -10.094 0.987 -1.518 0.00 0.00 H+0 HETATM 82 H UNK 0 -9.647 -0.711 -1.922 0.00 0.00 H+0 HETATM 83 H UNK 0 -11.245 -0.337 -1.248 0.00 0.00 H+0 HETATM 84 H UNK 0 -8.471 1.835 2.322 0.00 0.00 H+0 HETATM 85 H UNK 0 -8.436 0.686 3.672 0.00 0.00 H+0 HETATM 86 H UNK 0 -9.792 0.687 2.539 0.00 0.00 H+0 HETATM 87 H UNK 0 -8.331 -2.306 1.232 0.00 0.00 H+0 HETATM 88 H UNK 0 -9.333 -1.702 2.532 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.699 -3.250 3.432 0.00 0.00 H+0 HETATM 90 H UNK 0 -7.380 -1.642 4.045 0.00 0.00 H+0 HETATM 91 H UNK 0 -6.132 -6.189 1.525 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.521 -8.012 4.681 0.00 0.00 H+0 HETATM 93 H UNK 0 -6.209 -6.811 5.928 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.583 -5.247 5.406 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.877 -5.955 7.496 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.296 -5.274 4.136 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.651 -6.698 5.863 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.887 -7.880 2.577 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.076 -6.546 3.095 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.583 -5.283 1.211 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.112 -7.191 0.161 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.145 -1.287 4.360 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.053 -3.016 4.502 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.241 -3.141 2.906 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.824 -2.105 4.250 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.510 0.332 4.042 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.966 1.201 2.567 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.178 0.493 3.591 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.559 -0.524 -0.771 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.133 -1.034 -1.197 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.474 0.684 -1.033 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.578 0.819 1.127 0.00 0.00 H+0 HETATM 113 H UNK 0 0.825 -1.985 -0.363 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.107 -1.212 -1.659 0.00 0.00 H+0 HETATM 115 H UNK 0 1.551 -0.759 -1.339 0.00 0.00 H+0 HETATM 116 H UNK 0 1.119 1.325 -1.397 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.601 1.468 -1.426 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.543 2.886 0.617 0.00 0.00 H+0 HETATM 119 H UNK 0 0.469 3.498 -0.672 0.00 0.00 H+0 HETATM 120 H UNK 0 1.727 3.612 1.448 0.00 0.00 H+0 HETATM 121 H UNK 0 4.007 3.840 0.828 0.00 0.00 H+0 HETATM 122 H UNK 0 3.932 6.095 0.013 0.00 0.00 H+0 HETATM 123 H UNK 0 1.868 6.523 -2.215 0.00 0.00 H+0 HETATM 124 H UNK 0 2.884 7.797 -1.496 0.00 0.00 H+0 HETATM 125 H UNK 0 1.181 6.072 -0.032 0.00 0.00 H+0 HETATM 126 H UNK 0 3.955 5.223 -2.950 0.00 0.00 H+0 HETATM 127 H UNK 0 5.958 6.396 -2.872 0.00 0.00 H+0 HETATM 128 H UNK 0 6.092 4.772 -0.810 0.00 0.00 H+0 HETATM 129 H UNK 0 6.865 3.399 -2.464 0.00 0.00 H+0 HETATM 130 H UNK 0 4.263 2.640 -2.015 0.00 0.00 H+0 HETATM 131 H UNK 0 4.394 0.722 -1.013 0.00 0.00 H+0 HETATM 132 H UNK 0 4.735 -1.250 1.681 0.00 0.00 H+0 HETATM 133 H UNK 0 6.989 -0.610 2.536 0.00 0.00 H+0 HETATM 134 H UNK 0 7.717 -1.067 0.998 0.00 0.00 H+0 HETATM 135 H UNK 0 7.823 -2.752 2.470 0.00 0.00 H+0 HETATM 136 H UNK 0 5.560 -2.886 -0.101 0.00 0.00 H+0 HETATM 137 H UNK 0 3.434 -2.200 0.052 0.00 0.00 H+0 HETATM 138 H UNK 0 5.567 -1.501 -2.413 0.00 0.00 H+0 HETATM 139 H UNK 0 7.607 -2.018 -2.569 0.00 0.00 H+0 HETATM 140 H UNK 0 7.432 0.316 -0.853 0.00 0.00 H+0 HETATM 141 H UNK 0 8.627 0.252 -2.613 0.00 0.00 H+0 HETATM 142 H UNK 0 5.697 -0.429 -4.718 0.00 0.00 H+0 HETATM 143 H UNK 0 6.373 -2.742 -5.225 0.00 0.00 H+0 HETATM 144 H UNK 0 5.851 -1.908 -6.704 0.00 0.00 H+0 HETATM 145 H UNK 0 7.579 -2.173 -6.370 0.00 0.00 H+0 HETATM 146 H UNK 0 7.949 0.331 -6.675 0.00 0.00 H+0 HETATM 147 H UNK 0 6.246 1.583 -7.561 0.00 0.00 H+0 HETATM 148 H UNK 0 6.290 2.189 -4.884 0.00 0.00 H+0 HETATM 149 H UNK 0 7.332 3.731 -5.819 0.00 0.00 H+0 HETATM 150 H UNK 0 9.251 1.344 -4.717 0.00 0.00 H+0 HETATM 151 H UNK 0 8.861 3.457 -4.091 0.00 0.00 H+0 HETATM 152 H UNK 0 2.654 0.833 3.745 0.00 0.00 H+0 HETATM 153 H UNK 0 3.570 1.063 2.261 0.00 0.00 H+0 HETATM 154 H UNK 0 3.055 2.459 3.200 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.666 1.921 2.625 0.00 0.00 H+0 HETATM 156 H UNK 0 0.356 1.316 3.941 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.155 3.477 4.168 0.00 0.00 H+0 HETATM 158 H UNK 0 2.149 -0.106 0.878 0.00 0.00 H+0 HETATM 159 H UNK 0 1.202 -1.992 1.806 0.00 0.00 H+0 HETATM 160 H UNK 0 1.604 -0.995 3.162 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.693 -0.381 3.519 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.551 -2.097 3.446 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.404 -2.899 0.469 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.657 -2.849 0.507 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.506 -3.453 1.879 0.00 0.00 H+0 HETATM 166 H UNK 0 -6.028 -1.565 0.579 0.00 0.00 H+0 HETATM 167 H UNK 0 -6.214 0.354 2.911 0.00 0.00 H+0 HETATM 168 H UNK 0 -6.115 0.895 1.254 0.00 0.00 H+0 CONECT 1 2 81 82 83 CONECT 2 3 1 CONECT 3 4 2 5 CONECT 4 3 CONECT 5 6 3 7 80 CONECT 6 5 84 85 86 CONECT 7 8 5 87 88 CONECT 8 9 7 89 90 CONECT 9 10 24 79 8 CONECT 10 9 12 11 CONECT 11 10 CONECT 12 10 13 CONECT 13 22 14 12 91 CONECT 14 15 13 CONECT 15 18 14 16 92 CONECT 16 17 15 93 94 CONECT 17 16 95 CONECT 18 20 15 19 96 CONECT 19 18 97 CONECT 20 22 18 21 98 CONECT 21 20 99 CONECT 22 13 20 23 100 CONECT 23 22 101 CONECT 24 25 9 102 103 CONECT 25 26 24 104 105 CONECT 26 27 77 28 25 CONECT 27 26 106 107 108 CONECT 28 29 26 79 CONECT 29 28 30 109 CONECT 30 31 29 110 111 CONECT 31 32 77 30 112 CONECT 32 31 34 74 33 CONECT 33 32 113 114 115 CONECT 34 35 32 116 117 CONECT 35 36 34 118 119 CONECT 36 35 70 37 120 CONECT 37 38 36 CONECT 38 47 37 39 121 CONECT 39 40 38 CONECT 40 43 39 41 122 CONECT 41 42 40 123 124 CONECT 42 41 125 CONECT 43 45 40 44 126 CONECT 44 43 127 CONECT 45 47 43 46 128 CONECT 46 45 129 CONECT 47 38 45 48 130 CONECT 48 47 49 CONECT 49 58 50 48 131 CONECT 50 51 49 CONECT 51 54 50 52 132 CONECT 52 53 51 133 134 CONECT 53 52 135 CONECT 54 56 51 55 136 CONECT 55 54 137 CONECT 56 58 54 57 138 CONECT 57 56 139 CONECT 58 49 56 59 140 CONECT 59 60 58 CONECT 60 68 61 59 141 CONECT 61 62 60 CONECT 62 64 61 63 142 CONECT 63 62 143 144 145 CONECT 64 66 62 65 146 CONECT 65 64 147 CONECT 66 68 64 67 148 CONECT 67 66 149 CONECT 68 60 66 69 150 CONECT 69 68 151 CONECT 70 72 36 74 71 CONECT 71 70 152 153 154 CONECT 72 70 73 155 156 CONECT 73 72 157 CONECT 74 75 70 32 158 CONECT 75 74 76 159 160 CONECT 76 75 77 161 162 CONECT 77 76 31 26 78 CONECT 78 77 163 164 165 CONECT 79 28 9 80 166 CONECT 80 79 5 167 168 CONECT 81 1 CONECT 82 1 CONECT 83 1 CONECT 84 6 CONECT 85 6 CONECT 86 6 CONECT 87 7 CONECT 88 7 CONECT 89 8 CONECT 90 8 CONECT 91 13 CONECT 92 15 CONECT 93 16 CONECT 94 16 CONECT 95 17 CONECT 96 18 CONECT 97 19 CONECT 98 20 CONECT 99 21 CONECT 100 22 CONECT 101 23 CONECT 102 24 CONECT 103 24 CONECT 104 25 CONECT 105 25 CONECT 106 27 CONECT 107 27 CONECT 108 27 CONECT 109 29 CONECT 110 30 CONECT 111 30 CONECT 112 31 CONECT 113 33 CONECT 114 33 CONECT 115 33 CONECT 116 34 CONECT 117 34 CONECT 118 35 CONECT 119 35 CONECT 120 36 CONECT 121 38 CONECT 122 40 CONECT 123 41 CONECT 124 41 CONECT 125 42 CONECT 126 43 CONECT 127 44 CONECT 128 45 CONECT 129 46 CONECT 130 47 CONECT 131 49 CONECT 132 51 CONECT 133 52 CONECT 134 52 CONECT 135 53 CONECT 136 54 CONECT 137 55 CONECT 138 56 CONECT 139 57 CONECT 140 58 CONECT 141 60 CONECT 142 62 CONECT 143 63 CONECT 144 63 CONECT 145 63 CONECT 146 64 CONECT 147 65 CONECT 148 66 CONECT 149 67 CONECT 150 68 CONECT 151 69 CONECT 152 71 CONECT 153 71 CONECT 154 71 CONECT 155 72 CONECT 156 72 CONECT 157 73 CONECT 158 74 CONECT 159 75 CONECT 160 75 CONECT 161 76 CONECT 162 76 CONECT 163 78 CONECT 164 78 CONECT 165 78 CONECT 166 79 CONECT 167 80 CONECT 168 80 MASTER 0 0 0 0 0 0 0 0 168 0 352 0 END 3D PDB for NP0030654 (3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-2)-beta-D-glu+)SMILES for NP0030654 (3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-2)-beta-D-glu+)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])C([H])([H])[C@@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C2=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@@]6([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0030654 (3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-2)-beta-D-glu+)InChI=1S/C55H88O25/c1-23-32(60)36(64)40(68)44(73-23)78-43-39(67)35(63)28(21-58)76-47(43)79-42-38(66)34(62)27(20-57)75-46(42)77-31-11-12-51(3)29(52(31,4)22-59)10-13-54(6)30(51)9-8-24-25-18-50(2,48(70)72-7)14-16-55(25,17-15-53(24,54)5)49(71)80-45-41(69)37(65)33(61)26(19-56)74-45/h8,23,25-47,56-69H,9-22H2,1-7H3/t23-,25+,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-,54-,55+/m1/s1 Structure for NP0030654 (3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-2)-beta-D-glu+)
3D Structure for NP0030654 (3-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-2)-beta-D-glu+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H88O25 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1149.2840 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1148.56147 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-methyl 4a-(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4aR,6aS,6bR,8aS,9R,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-methyl 4a-(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4aR,6aS,6bR,8aS,9R,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])C([H])([H])[C@@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C2=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@@]6([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H88O25/c1-23-32(60)36(64)40(68)44(73-23)78-43-39(67)35(63)28(21-58)76-47(43)79-42-38(66)34(62)27(20-57)75-46(42)77-31-11-12-51(3)29(52(31,4)22-59)10-13-54(6)30(51)9-8-24-25-18-50(2,48(70)72-7)14-16-55(25,17-15-53(24,54)5)49(71)80-45-41(69)37(65)33(61)26(19-56)74-45/h8,23,25-47,56-69H,9-22H2,1-7H3/t23-,25+,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-,54-,55+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DQWXAYHRYOAEHV-AFBIVTIDSA-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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| General References |
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