Showing NP-Card for (2E,6Z)-2,6-dimethyl-8-[(O-alpha-L-rhamnopyranosyl-(1-3)-(2-O-((2E,6Z)-8-+ (NP0025291)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:27:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:50:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0025291 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (2E,6Z)-2,6-dimethyl-8-[(O-alpha-L-rhamnopyranosyl-(1-3)-(2-O-((2E,6Z)-8-+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2E,6Z)-2,6-dimethyl-8-[(O-alpha-L-rhamnopyranosyl-(1-3)-(2-O-((2E,6Z)-8-+ is found in Fadogia agrestis. (2E,6Z)-2,6-dimethyl-8-[(O-alpha-L-rhamnopyranosyl-(1-3)-(2-O-((2E,6Z)-8-+ was first documented in 2008 (Anero, R., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0025291 ((2E,6Z)-2,6-dimethyl-8-[(O-alpha-L-rhamnopyranosyl-(1-3)-(2-O-((2E,6Z)-8-+)
Mrv1652306192119273D
136139 0 0 0 0 999 V2000
3.5983 3.8987 4.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0025291 ((2E,6Z)-2,6-dimethyl-8-[(O-alpha-L-rhamnopyranosyl-(1-3)-(2-O-((2E,6Z)-8-+)
RDKit 3D
136139 0 0 0 0 0 0 0 0999 V2000
3.5983 3.8987 4.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9359 2.6744 4.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1825 2.3369 3.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3878 1.1922 2.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1520 0.4847 1.9926 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2850 -0.6769 1.1744 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0152 -1.7137 1.8390 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3675 -2.1894 3.0248 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2676 -3.2594 3.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2030 1.4356 4.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2981 3.1123 3.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4282 2.2021 1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2061 2.0693 2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5219 1.9544 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4055 -3.2163 1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4616 -1.4954 3.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3205 -0.3425 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0482 -2.7065 -3.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8552 -3.6955 -4.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.0269 0.8226 4.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1694 1.9662 5.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2813 2.0656 4.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5251 3.5015 4.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1416 0.8360 2.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3029 3.9211 0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9156 4.3986 2.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9662 4.5191 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5592 0.8424 0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.7086 2.2242 -4.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7294 3.2735 -4.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4281 2.0110 -1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2263 0.4311 -2.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3651 -0.2531 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2481 -0.3127 -4.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
12 13 1 0
18 20 1 0
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32 14 1 0
14 15 1 0
15 16 1 0
16 18 1 0
14 13 1 0
59 61 1 0
61 63 1 0
63 55 1 0
55 56 1 0
56 57 1 0
57 59 1 0
55 54 1 0
61 62 1 0
54 53 1 0
20 21 1 0
53 51 1 0
51 50 2 0
28 29 1 0
50 49 1 0
49 48 1 0
26 28 1 0
48 2 1 0
28 30 1 0
2 3 2 0
30 22 1 0
3 4 1 0
4 5 1 0
22 23 1 0
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23 24 1 0
2 1 1 0
24 26 1 0
35 36 1 0
22 21 1 0
36 38 1 0
10 12 1 0
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38 39 1 0
34 6 1 0
38 40 2 0
6 7 1 0
40 41 1 0
7 8 1 0
41 42 1 0
8 10 1 0
42 43 1 0
6 5 1 0
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43 44 1 0
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26 27 1 0
24 25 1 0
30 31 1 0
18 19 1 0
16 17 1 0
32 33 1 0
10 11 1 0
8 9 1 0
34 35 1 0
59 60 1 0
57 58 1 0
63 64 1 0
31 97 1 0
27 93 1 0
26 92 1 1
22 87 1 6
25 89 1 0
25 90 1 0
25 91 1 0
24 88 1 1
30 96 1 1
28 94 1 1
29 95 1 0
33 99 1 0
19 85 1 0
18 84 1 6
14 79 1 1
17 81 1 0
17 82 1 0
17 83 1 0
16 80 1 6
32 98 1 6
20 86 1 6
11 77 1 0
10 76 1 6
6 71 1 6
9 73 1 0
9 74 1 0
9 75 1 0
8 72 1 1
34100 1 6
12 78 1 1
64136 1 0
60132 1 0
59131 1 6
55126 1 1
58128 1 0
58129 1 0
58130 1 0
57127 1 1
63135 1 1
61133 1 1
62134 1 0
53124 1 0
53125 1 0
50120 1 0
49118 1 0
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52123 1 0
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41106 1 0
42107 1 0
42108 1 0
45112 1 0
44109 1 0
44110 1 0
44111 1 0
46113 1 0
46114 1 0
47115 1 0
M END
3D SDF for NP0025291 ((2E,6Z)-2,6-dimethyl-8-[(O-alpha-L-rhamnopyranosyl-(1-3)-(2-O-((2E,6Z)-8-+)
Mrv1652306192119273D
136139 0 0 0 0 999 V2000
3.5983 3.8987 4.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9359 2.6744 4.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1825 2.3369 3.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3878 1.1922 2.0830 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1520 0.4847 1.9926 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2850 -0.6769 1.1744 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0152 -1.7137 1.8390 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3675 -2.1894 3.0248 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2676 -3.2594 3.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9712 -2.7430 2.7116 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2983 -3.1295 3.9166 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1295 -1.6836 1.9814 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1209 -2.3233 1.6505 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0012 0.1202 1.9058 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8885 -0.4696 3.2001 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0338 -0.2391 4.0432 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2502 -1.0314 3.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2743 1.2739 4.2262 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2037 1.8205 5.0170 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3179 2.0306 2.8929 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.1268 1.6519 2.0101 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3017 2.2371 0.7074 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8239 -2.2153 3.0265 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8857 -1.1667 0.7479 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9781 -2.2537 -0.2046 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3331 -1.9198 -1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6568 -0.7985 -1.8355 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3029 -3.1047 -2.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9748 -2.8665 -3.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6741 -4.2407 -2.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5503 -5.5138 -2.8031 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8502 -5.6518 -3.4098 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0157 -6.9418 -4.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5290 -6.8989 -5.6104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5735 -8.0642 -3.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0955 -8.3017 -2.3061 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4170 -9.4265 -1.7685 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1410 1.8941 4.5807 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4788 2.4087 4.0267 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7931 1.8692 2.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6833 2.4985 1.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1905 3.9086 1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0529 1.7951 0.1821 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8493 1.5417 -0.5403 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1183 1.0322 -1.8469 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6711 2.0458 -2.6944 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7720 3.1309 -2.9534 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5113 4.1331 -3.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4857 2.6365 -3.6257 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5545 3.7073 -3.8186 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8274 1.5586 -2.7587 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7066 1.0193 -3.4889 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8201 0.4410 -2.4339 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0844 -0.3206 -3.6257 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7284 4.4332 4.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3716 3.6180 5.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4406 4.5978 4.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3346 2.9686 2.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6390 1.5913 1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1815 0.5154 2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8652 -0.4210 0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2961 -1.3710 3.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8599 -3.6435 4.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2646 -2.8499 3.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4040 -4.0970 2.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0490 -3.6429 2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2981 3.1123 3.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2061 2.0693 2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4055 -3.2163 1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3205 -0.3425 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0482 -2.7065 -3.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8552 -3.6955 -4.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5566 -1.9801 -4.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1893 -4.2937 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7463 -6.3541 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3168 -5.5792 -3.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0651 -6.1260 -6.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5416 -6.6739 -5.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6825 -7.8506 -6.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6681 -8.9326 -4.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9475 -7.4605 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.0269 0.8226 4.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1694 1.9662 5.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2813 2.0656 4.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5251 3.5015 4.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1416 0.8360 2.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3029 3.9211 0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9156 4.3986 2.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9662 4.5191 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5592 0.8424 0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7335 2.4297 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8625 0.2288 -1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5349 3.6393 -2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9012 5.0174 -4.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8024 3.6764 -4.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4371 4.4571 -3.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7086 2.2242 -4.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7294 3.2735 -4.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4281 2.0110 -1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2263 0.4311 -2.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3651 -0.2531 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2481 -0.3127 -4.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
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20 32 1 0 0 0 0
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61 62 1 0 0 0 0
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53 51 1 0 0 0 0
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48 2 1 0 0 0 0
28 30 1 0 0 0 0
2 3 2 0 0 0 0
30 22 1 0 0 0 0
3 4 1 0 0 0 0
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22 23 1 0 0 0 0
51 52 1 0 0 0 0
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2 1 1 0 0 0 0
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35 36 1 0 0 0 0
22 21 1 0 0 0 0
36 38 1 0 0 0 0
10 12 1 0 0 0 0
36 37 2 0 0 0 0
12 34 1 0 0 0 0
38 39 1 0 0 0 0
34 6 1 0 0 0 0
38 40 2 0 0 0 0
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41 42 1 0 0 0 0
8 10 1 0 0 0 0
42 43 1 0 0 0 0
6 5 1 0 0 0 0
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43 44 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
26 27 1 0 0 0 0
24 25 1 0 0 0 0
30 31 1 0 0 0 0
18 19 1 0 0 0 0
16 17 1 0 0 0 0
32 33 1 0 0 0 0
10 11 1 0 0 0 0
8 9 1 0 0 0 0
34 35 1 0 0 0 0
59 60 1 0 0 0 0
57 58 1 0 0 0 0
63 64 1 0 0 0 0
31 97 1 0 0 0 0
27 93 1 0 0 0 0
26 92 1 1 0 0 0
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25 89 1 0 0 0 0
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32 98 1 6 0 0 0
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34100 1 6 0 0 0
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64136 1 0 0 0 0
60132 1 0 0 0 0
59131 1 6 0 0 0
55126 1 1 0 0 0
58128 1 0 0 0 0
58129 1 0 0 0 0
58130 1 0 0 0 0
57127 1 1 0 0 0
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61133 1 1 0 0 0
62134 1 0 0 0 0
53124 1 0 0 0 0
53125 1 0 0 0 0
50120 1 0 0 0 0
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49119 1 0 0 0 0
48116 1 0 0 0 0
48117 1 0 0 0 0
3 68 1 0 0 0 0
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52121 1 0 0 0 0
52122 1 0 0 0 0
52123 1 0 0 0 0
1 65 1 0 0 0 0
1 66 1 0 0 0 0
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39102 1 0 0 0 0
39103 1 0 0 0 0
40104 1 0 0 0 0
41105 1 0 0 0 0
41106 1 0 0 0 0
42107 1 0 0 0 0
42108 1 0 0 0 0
45112 1 0 0 0 0
44109 1 0 0 0 0
44110 1 0 0 0 0
44111 1 0 0 0 0
46113 1 0 0 0 0
46114 1 0 0 0 0
47115 1 0 0 0 0
M END
> <DATABASE_ID>
NP0025291
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\C(=O)O[C@]1([H])[C@@]([H])(OC([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]1([H])O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C44H72O20/c1-20(15-17-45)12-10-14-23(4)40(55)62-39-38(64-43-36(54)37(30(48)26(7)60-43)63-42-35(53)33(51)29(47)25(6)59-42)31(49)27(8)61-44(39)56-18-16-21(2)11-9-13-22(3)19-57-41-34(52)32(50)28(46)24(5)58-41/h13-16,24-39,41-54H,9-12,17-19H2,1-8H3/b20-15-,21-16-,22-13+,23-14+/t24-,25+,26+,27+,28-,29+,30+,31+,32+,33-,34+,35-,36-,37-,38-,39-,41+,42+,43+,44-/m0/s1
> <INCHI_KEY>
XQPHKKPVJIBTHD-HCFMBBNYSA-N
> <FORMULA>
C44H72O20
> <MOLECULAR_WEIGHT>
921.04
> <EXACT_MASS>
920.461694718
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
136
> <JCHEM_AVERAGE_POLARIZABILITY>
96.92155753780918
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-{[(2Z,6E)-3,7-dimethyl-8-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,6-dien-1-yl]oxy}-5-hydroxy-6-methyloxan-3-yl (2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoate
> <ALOGPS_LOGP>
1.17
> <JCHEM_LOGP>
0.917789776333335
> <ALOGPS_LOGS>
-3.32
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.201135169320068
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.766997127971438
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826089744777
> <JCHEM_POLAR_SURFACE_AREA>
302.44
> <JCHEM_REFRACTIVITY>
225.84230000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.39e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-{[(2Z,6E)-3,7-dimethyl-8-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,6-dien-1-yl]oxy}-5-hydroxy-6-methyloxan-3-yl (2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0025291 ((2E,6Z)-2,6-dimethyl-8-[(O-alpha-L-rhamnopyranosyl-(1-3)-(2-O-((2E,6Z)-8-+)
RDKit 3D
136139 0 0 0 0 0 0 0 0999 V2000
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34100 1 6
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55126 1 1
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57127 1 1
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45112 1 0
44109 1 0
44110 1 0
44111 1 0
46113 1 0
46114 1 0
47115 1 0
M END
PDB for NP0025291 ((2E,6Z)-2,6-dimethyl-8-[(O-alpha-L-rhamnopyranosyl-(1-3)-(2-O-((2E,6Z)-8-+)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 3.598 3.899 4.903 0.00 0.00 C+0 HETATM 2 C UNK 0 3.936 2.674 4.091 0.00 0.00 C+0 HETATM 3 C UNK 0 3.183 2.337 3.024 0.00 0.00 C+0 HETATM 4 C UNK 0 3.388 1.192 2.083 0.00 0.00 C+0 HETATM 5 O UNK 0 2.152 0.485 1.993 0.00 0.00 O+0 HETATM 6 C UNK 0 2.285 -0.677 1.174 0.00 0.00 C+0 HETATM 7 O UNK 0 3.015 -1.714 1.839 0.00 0.00 O+0 HETATM 8 C UNK 0 2.368 -2.189 3.025 0.00 0.00 C+0 HETATM 9 C UNK 0 3.268 -3.259 3.635 0.00 0.00 C+0 HETATM 10 C UNK 0 0.971 -2.743 2.712 0.00 0.00 C+0 HETATM 11 O UNK 0 0.298 -3.130 3.917 0.00 0.00 O+0 HETATM 12 C UNK 0 0.130 -1.684 1.981 0.00 0.00 C+0 HETATM 13 O UNK 0 -1.121 -2.323 1.651 0.00 0.00 O+0 HETATM 14 C UNK 0 -2.191 -1.412 1.378 0.00 0.00 C+0 HETATM 15 O UNK 0 -2.074 -0.883 0.053 0.00 0.00 O+0 HETATM 16 C UNK 0 -2.759 -1.668 -0.920 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.387 -1.136 -2.301 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.288 -1.601 -0.699 0.00 0.00 C+0 HETATM 19 O UNK 0 -4.906 -2.751 -1.286 0.00 0.00 O+0 HETATM 20 C UNK 0 -4.652 -1.537 0.800 0.00 0.00 C+0 HETATM 21 O UNK 0 -4.800 -0.147 1.167 0.00 0.00 O+0 HETATM 22 C UNK 0 -6.001 0.120 1.906 0.00 0.00 C+0 HETATM 23 O UNK 0 -5.888 -0.470 3.200 0.00 0.00 O+0 HETATM 24 C UNK 0 -7.034 -0.239 4.043 0.00 0.00 C+0 HETATM 25 C UNK 0 -8.250 -1.031 3.574 0.00 0.00 C+0 HETATM 26 C UNK 0 -7.274 1.274 4.226 0.00 0.00 C+0 HETATM 27 O UNK 0 -6.204 1.821 5.017 0.00 0.00 O+0 HETATM 28 C UNK 0 -7.318 2.031 2.893 0.00 0.00 C+0 HETATM 29 O UNK 0 -8.535 1.757 2.189 0.00 0.00 O+0 HETATM 30 C UNK 0 -6.127 1.652 2.010 0.00 0.00 C+0 HETATM 31 O UNK 0 -6.302 2.237 0.707 0.00 0.00 O+0 HETATM 32 C UNK 0 -3.522 -2.168 1.623 0.00 0.00 C+0 HETATM 33 O UNK 0 -3.824 -2.215 3.026 0.00 0.00 O+0 HETATM 34 C UNK 0 0.886 -1.167 0.748 0.00 0.00 C+0 HETATM 35 O UNK 0 0.978 -2.254 -0.205 0.00 0.00 O+0 HETATM 36 C UNK 0 1.333 -1.920 -1.465 0.00 0.00 C+0 HETATM 37 O UNK 0 1.657 -0.799 -1.835 0.00 0.00 O+0 HETATM 38 C UNK 0 1.303 -3.105 -2.378 0.00 0.00 C+0 HETATM 39 C UNK 0 1.975 -2.866 -3.700 0.00 0.00 C+0 HETATM 40 C UNK 0 0.674 -4.241 -2.010 0.00 0.00 C+0 HETATM 41 C UNK 0 0.550 -5.514 -2.803 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.850 -5.652 -3.410 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.016 -6.942 -4.184 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.529 -6.899 -5.610 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.573 -8.064 -3.687 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.095 -8.302 -2.306 0.00 0.00 C+0 HETATM 47 O UNK 0 -1.417 -9.427 -1.769 0.00 0.00 O+0 HETATM 48 C UNK 0 5.141 1.894 4.581 0.00 0.00 C+0 HETATM 49 C UNK 0 6.479 2.409 4.027 0.00 0.00 C+0 HETATM 50 C UNK 0 6.793 1.869 2.655 0.00 0.00 C+0 HETATM 51 C UNK 0 6.683 2.498 1.467 0.00 0.00 C+0 HETATM 52 C UNK 0 6.191 3.909 1.285 0.00 0.00 C+0 HETATM 53 C UNK 0 7.053 1.795 0.182 0.00 0.00 C+0 HETATM 54 O UNK 0 5.849 1.542 -0.540 0.00 0.00 O+0 HETATM 55 C UNK 0 6.118 1.032 -1.847 0.00 0.00 C+0 HETATM 56 O UNK 0 6.671 2.046 -2.694 0.00 0.00 O+0 HETATM 57 C UNK 0 5.772 3.131 -2.953 0.00 0.00 C+0 HETATM 58 C UNK 0 6.511 4.133 -3.834 0.00 0.00 C+0 HETATM 59 C UNK 0 4.486 2.636 -3.626 0.00 0.00 C+0 HETATM 60 O UNK 0 3.555 3.707 -3.819 0.00 0.00 O+0 HETATM 61 C UNK 0 3.827 1.559 -2.759 0.00 0.00 C+0 HETATM 62 O UNK 0 2.707 1.019 -3.489 0.00 0.00 O+0 HETATM 63 C UNK 0 4.820 0.441 -2.434 0.00 0.00 C+0 HETATM 64 O UNK 0 5.084 -0.321 -3.626 0.00 0.00 O+0 HETATM 65 H UNK 0 2.728 4.433 4.506 0.00 0.00 H+0 HETATM 66 H UNK 0 3.372 3.618 5.936 0.00 0.00 H+0 HETATM 67 H UNK 0 4.441 4.598 4.908 0.00 0.00 H+0 HETATM 68 H UNK 0 2.335 2.969 2.764 0.00 0.00 H+0 HETATM 69 H UNK 0 3.639 1.591 1.095 0.00 0.00 H+0 HETATM 70 H UNK 0 4.181 0.515 2.407 0.00 0.00 H+0 HETATM 71 H UNK 0 2.865 -0.421 0.282 0.00 0.00 H+0 HETATM 72 H UNK 0 2.296 -1.371 3.753 0.00 0.00 H+0 HETATM 73 H UNK 0 2.860 -3.644 4.574 0.00 0.00 H+0 HETATM 74 H UNK 0 4.265 -2.850 3.831 0.00 0.00 H+0 HETATM 75 H UNK 0 3.404 -4.097 2.942 0.00 0.00 H+0 HETATM 76 H UNK 0 1.049 -3.643 2.088 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.626 -3.316 3.654 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.074 -0.865 2.684 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.131 -0.569 2.077 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.403 -2.706 -0.865 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.304 -1.169 -2.445 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.860 -1.719 -3.096 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.683 -0.087 -2.408 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.708 -0.717 -1.196 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.846 -2.661 -2.254 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.589 -2.078 0.987 0.00 0.00 H+0 HETATM 87 H UNK 0 -6.844 -0.295 1.341 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.746 -0.651 5.019 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.995 -2.094 3.494 0.00 0.00 H+0 HETATM 90 H UNK 0 -9.078 -0.927 4.282 0.00 0.00 H+0 HETATM 91 H UNK 0 -8.607 -0.726 2.588 0.00 0.00 H+0 HETATM 92 H UNK 0 -8.203 1.436 4.784 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.410 1.272 4.878 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.298 3.112 3.072 0.00 0.00 H+0 HETATM 95 H UNK 0 -8.428 2.202 1.323 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.206 2.069 2.436 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.522 1.954 0.191 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.406 -3.216 1.321 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.462 -1.495 3.213 0.00 0.00 H+0 HETATM 100 H UNK 0 0.321 -0.343 0.298 0.00 0.00 H+0 HETATM 101 H UNK 0 3.048 -2.707 -3.553 0.00 0.00 H+0 HETATM 102 H UNK 0 1.855 -3.696 -4.401 0.00 0.00 H+0 HETATM 103 H UNK 0 1.557 -1.980 -4.189 0.00 0.00 H+0 HETATM 104 H UNK 0 0.189 -4.294 -1.034 0.00 0.00 H+0 HETATM 105 H UNK 0 0.746 -6.354 -2.125 0.00 0.00 H+0 HETATM 106 H UNK 0 1.317 -5.579 -3.581 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.052 -4.805 -4.080 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.609 -5.572 -2.622 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.065 -6.126 -6.171 0.00 0.00 H+0 HETATM 110 H UNK 0 0.542 -6.674 -5.644 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.683 -7.851 -6.130 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.668 -8.933 -4.339 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.948 -7.460 -1.626 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.164 -8.531 -2.343 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.466 -9.231 -1.819 0.00 0.00 H+0 HETATM 116 H UNK 0 5.027 0.823 4.378 0.00 0.00 H+0 HETATM 117 H UNK 0 5.169 1.966 5.676 0.00 0.00 H+0 HETATM 118 H UNK 0 7.281 2.066 4.693 0.00 0.00 H+0 HETATM 119 H UNK 0 6.525 3.502 4.060 0.00 0.00 H+0 HETATM 120 H UNK 0 7.142 0.836 2.661 0.00 0.00 H+0 HETATM 121 H UNK 0 5.303 3.921 0.643 0.00 0.00 H+0 HETATM 122 H UNK 0 5.916 4.399 2.221 0.00 0.00 H+0 HETATM 123 H UNK 0 6.966 4.519 0.810 0.00 0.00 H+0 HETATM 124 H UNK 0 7.559 0.842 0.377 0.00 0.00 H+0 HETATM 125 H UNK 0 7.734 2.430 -0.398 0.00 0.00 H+0 HETATM 126 H UNK 0 6.862 0.229 -1.783 0.00 0.00 H+0 HETATM 127 H UNK 0 5.535 3.639 -2.010 0.00 0.00 H+0 HETATM 128 H UNK 0 5.901 5.017 -4.040 0.00 0.00 H+0 HETATM 129 H UNK 0 6.802 3.676 -4.787 0.00 0.00 H+0 HETATM 130 H UNK 0 7.437 4.457 -3.346 0.00 0.00 H+0 HETATM 131 H UNK 0 4.709 2.224 -4.618 0.00 0.00 H+0 HETATM 132 H UNK 0 2.729 3.273 -4.114 0.00 0.00 H+0 HETATM 133 H UNK 0 3.428 2.011 -1.843 0.00 0.00 H+0 HETATM 134 H UNK 0 2.226 0.431 -2.861 0.00 0.00 H+0 HETATM 135 H UNK 0 4.365 -0.253 -1.720 0.00 0.00 H+0 HETATM 136 H UNK 0 4.248 -0.313 -4.133 0.00 0.00 H+0 CONECT 1 2 65 66 67 CONECT 2 48 3 1 CONECT 3 2 4 68 CONECT 4 3 5 69 70 CONECT 5 4 6 CONECT 6 34 7 5 71 CONECT 7 6 8 CONECT 8 7 10 9 72 CONECT 9 8 73 74 75 CONECT 10 12 8 11 76 CONECT 11 10 77 CONECT 12 13 10 34 78 CONECT 13 12 14 CONECT 14 32 15 13 79 CONECT 15 14 16 CONECT 16 15 18 17 80 CONECT 17 16 81 82 83 CONECT 18 20 16 19 84 CONECT 19 18 85 CONECT 20 18 32 21 86 CONECT 21 20 22 CONECT 22 30 23 21 87 CONECT 23 22 24 CONECT 24 23 26 25 88 CONECT 25 24 89 90 91 CONECT 26 28 24 27 92 CONECT 27 26 93 CONECT 28 29 26 30 94 CONECT 29 28 95 CONECT 30 28 22 31 96 CONECT 31 30 97 CONECT 32 20 14 33 98 CONECT 33 32 99 CONECT 34 12 6 35 100 CONECT 35 36 34 CONECT 36 35 38 37 CONECT 37 36 CONECT 38 36 39 40 CONECT 39 38 101 102 103 CONECT 40 38 41 104 CONECT 41 40 42 105 106 CONECT 42 41 43 107 108 CONECT 43 42 45 44 CONECT 44 43 109 110 111 CONECT 45 43 46 112 CONECT 46 45 47 113 114 CONECT 47 46 115 CONECT 48 49 2 116 117 CONECT 49 50 48 118 119 CONECT 50 51 49 120 CONECT 51 53 50 52 CONECT 52 51 121 122 123 CONECT 53 54 51 124 125 CONECT 54 55 53 CONECT 55 63 56 54 126 CONECT 56 55 57 CONECT 57 56 59 58 127 CONECT 58 57 128 129 130 CONECT 59 61 57 60 131 CONECT 60 59 132 CONECT 61 59 63 62 133 CONECT 62 61 134 CONECT 63 61 55 64 135 CONECT 64 63 136 CONECT 65 1 CONECT 66 1 CONECT 67 1 CONECT 68 3 CONECT 69 4 CONECT 70 4 CONECT 71 6 CONECT 72 8 CONECT 73 9 CONECT 74 9 CONECT 75 9 CONECT 76 10 CONECT 77 11 CONECT 78 12 CONECT 79 14 CONECT 80 16 CONECT 81 17 CONECT 82 17 CONECT 83 17 CONECT 84 18 CONECT 85 19 CONECT 86 20 CONECT 87 22 CONECT 88 24 CONECT 89 25 CONECT 90 25 CONECT 91 25 CONECT 92 26 CONECT 93 27 CONECT 94 28 CONECT 95 29 CONECT 96 30 CONECT 97 31 CONECT 98 32 CONECT 99 33 CONECT 100 34 CONECT 101 39 CONECT 102 39 CONECT 103 39 CONECT 104 40 CONECT 105 41 CONECT 106 41 CONECT 107 42 CONECT 108 42 CONECT 109 44 CONECT 110 44 CONECT 111 44 CONECT 112 45 CONECT 113 46 CONECT 114 46 CONECT 115 47 CONECT 116 48 CONECT 117 48 CONECT 118 49 CONECT 119 49 CONECT 120 50 CONECT 121 52 CONECT 122 52 CONECT 123 52 CONECT 124 53 CONECT 125 53 CONECT 126 55 CONECT 127 57 CONECT 128 58 CONECT 129 58 CONECT 130 58 CONECT 131 59 CONECT 132 60 CONECT 133 61 CONECT 134 62 CONECT 135 63 CONECT 136 64 MASTER 0 0 0 0 0 0 0 0 136 0 278 0 END 3D PDB for NP0025291 ((2E,6Z)-2,6-dimethyl-8-[(O-alpha-L-rhamnopyranosyl-(1-3)-(2-O-((2E,6Z)-8-+)SMILES for NP0025291 ((2E,6Z)-2,6-dimethyl-8-[(O-alpha-L-rhamnopyranosyl-(1-3)-(2-O-((2E,6Z)-8-+)[H]OC([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\C(=O)O[C@]1([H])[C@@]([H])(OC([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]1([H])O[H])C([H])([H])[H] INCHI for NP0025291 ((2E,6Z)-2,6-dimethyl-8-[(O-alpha-L-rhamnopyranosyl-(1-3)-(2-O-((2E,6Z)-8-+)InChI=1S/C44H72O20/c1-20(15-17-45)12-10-14-23(4)40(55)62-39-38(64-43-36(54)37(30(48)26(7)60-43)63-42-35(53)33(51)29(47)25(6)59-42)31(49)27(8)61-44(39)56-18-16-21(2)11-9-13-22(3)19-57-41-34(52)32(50)28(46)24(5)58-41/h13-16,24-39,41-54H,9-12,17-19H2,1-8H3/b20-15-,21-16-,22-13+,23-14+/t24-,25+,26+,27+,28-,29+,30+,31+,32+,33-,34+,35-,36-,37-,38-,39-,41+,42+,43+,44-/m0/s1 Structure for NP0025291 ((2E,6Z)-2,6-dimethyl-8-[(O-alpha-L-rhamnopyranosyl-(1-3)-(2-O-((2E,6Z)-8-+)3D Structure for NP0025291 ((2E,6Z)-2,6-dimethyl-8-[(O-alpha-L-rhamnopyranosyl-(1-3)-(2-O-((2E,6Z)-8-+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C44H72O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 921.0400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 920.46169 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-{[(2Z,6E)-3,7-dimethyl-8-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,6-dien-1-yl]oxy}-5-hydroxy-6-methyloxan-3-yl (2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-{[(2Z,6E)-3,7-dimethyl-8-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,6-dien-1-yl]oxy}-5-hydroxy-6-methyloxan-3-yl (2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\C(=O)O[C@]1([H])[C@@]([H])(OC([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]1([H])O[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C44H72O20/c1-20(15-17-45)12-10-14-23(4)40(55)62-39-38(64-43-36(54)37(30(48)26(7)60-43)63-42-35(53)33(51)29(47)25(6)59-42)31(49)27(8)61-44(39)56-18-16-21(2)11-9-13-22(3)19-57-41-34(52)32(50)28(46)24(5)58-41/h13-16,24-39,41-54H,9-12,17-19H2,1-8H3/b20-15-,21-16-,22-13+,23-14+/t24-,25+,26+,27+,28-,29+,30+,31+,32+,33-,34+,35-,36-,37-,38-,39-,41+,42+,43+,44-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XQPHKKPVJIBTHD-HCFMBBNYSA-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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