Showing NP-Card for Hemoiedemoside A (NP0024580)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 16:55:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:49:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0024580 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Hemoiedemoside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Hemoiedemoside A is found in Hemoiedema spectabilis. Hemoiedemoside A was first documented in 2002 (Chludil, H. D., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0024580 (Hemoiedemoside A)
Mrv1652306192118553D
168174 0 0 0 0 999 V2000
-8.9707 -0.8529 3.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6998 -2.1667 4.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2334 -3.2102 0.5147 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.3140 -3.6113 -1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7764 -4.2913 -2.3299 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.5962 6.7868 1.8270 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.2368 0.6723 -2.5450 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.7963 -2.5867 1.6260 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4631 -3.7387 2.7334 S 0 0 2 0 0 6 0 0 0 0 0 0
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3.3727 -2.8689 0.2340 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.2678 -5.7316 4.5108 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4527 -4.5726 5.3251 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7207 -5.6293 4.3563 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5136 -6.9161 4.9608 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6371 -5.2716 4.2712 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2112 -3.9116 1.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
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-9.5113 1.7874 0.5991 Na 0 3 0 0 0 15 0 0 0 0 0 0
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3.1698 0.2320 -3.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.0738 -1.4490 -2.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.0991 -1.3962 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.5073 -5.1967 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1935 -4.9525 1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0844 -6.4046 2.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7215 -4.8870 5.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.4967 0.1382 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
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M CHG 4 33 -1 52 -1 85 1 86 1
M END
3D MOL for NP0024580 (Hemoiedemoside A)
RDKit 3D
168174 0 0 0 0 0 0 0 0999 V2000
-8.9707 -0.8529 3.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6998 -2.1667 4.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9664 -2.9287 5.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1188 -3.0049 2.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8058 -2.2779 1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2334 -3.2102 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5508 3.5063 0.1177 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.7256 5.3996 2.1400 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5962 6.7868 1.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6173 7.2613 0.7951 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2474 8.5893 0.4357 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4193 9.6871 0.1905 S 0 0 1 0 0 6 0 0 0 0 0 0
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3.5741 4.8765 -0.0843 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.5700 7.0038 1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
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67 57 1 0
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77 78 1 1
65 66 1 0
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34 28 1 0
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60 61 1 0
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69 44 1 0
79 81 1 0
81 82 1 0
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15 16 1 0
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46 45 1 0
15 14 2 0
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40 39 1 0
39 38 1 0
42 43 1 0
71 72 1 0
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13 14 1 0
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57 56 1 0
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60139 1 0
60140 1 0
59138 1 6
61141 1 0
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54135 1 0
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69150 1 1
70151 1 0
47132 1 0
47133 1 0
46131 1 6
28120 1 1
25117 1 1
27118 1 0
27119 1 0
36123 1 1
34121 1 6
35122 1 0
81166 1 0
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16104 1 1
13101 1 0
13102 1 0
14103 1 0
18107 1 0
18108 1 0
76158 1 0
76159 1 0
75156 1 0
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23116 1 6
78160 1 0
78161 1 0
78162 1 0
17105 1 0
17106 1 0
80163 1 0
80164 1 0
80165 1 0
21110 1 0
21111 1 0
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22113 1 0
22114 1 0
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38124 1 1
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71152 1 1
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74155 1 0
41126 1 0
41127 1 0
41128 1 0
40125 1 6
M CHG 4 33 -1 52 -1 85 1 86 1
M END
3D SDF for NP0024580 (Hemoiedemoside A)
Mrv1652306192118553D
168174 0 0 0 0 999 V2000
-8.9707 -0.8529 3.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2474 8.5893 0.4357 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.6851 10.8893 -0.1810 O 0 5 0 0 0 1 0 0 0 0 0 0
3.6096 6.3634 -0.4517 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8107 6.5451 -1.2461 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.2368 0.6723 -2.5450 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.5627 -1.4024 -0.1428 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3140 -0.8110 -0.5687 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1593 1.8947 -2.3783 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0022 2.0449 -3.5345 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3917 3.2091 -2.1646 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2615 4.1319 -1.4906 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0402 2.7652 1.3553 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.4772 4.3650 1.8156 Na 0 3 0 0 0 15 0 0 0 0 0 0
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2.7728 6.6229 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9854 7.5233 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5586 4.6191 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2659 2.5146 -0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1698 0.2320 -3.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7391 1.8697 -4.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3550 2.5275 -4.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1330 0.8595 -5.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6872 -0.0494 -3.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0738 -1.4490 -2.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6474 -3.6541 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2373 -1.1260 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0991 -1.3962 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8220 -3.3241 1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5073 -5.1967 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9571 -3.4266 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1935 -4.9525 1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0844 -6.4046 2.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1768 -5.8647 3.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1688 -6.6023 5.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9722 -3.9463 4.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7215 -4.8870 5.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6309 -6.8491 5.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3788 -6.2103 2.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6753 -5.3973 4.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9111 -5.8561 2.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0144 -4.1287 3.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7038 -3.1959 3.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1593 -3.2002 0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8709 -0.8306 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4967 0.1382 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8406 1.7229 -1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5626 2.8216 -3.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1789 3.6890 -3.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8124 5.0123 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8719 2.5461 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6277 3.4051 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9489 0.9493 1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1448 0.8074 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4313 1.4729 1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8177 2.5610 0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7073 3.0560 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5650 -2.5019 -3.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2915 -0.8438 -4.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1073 -1.6943 -3.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8202 -1.7932 -3.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6818 -0.0127 -2.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8424 -1.1441 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
53 54 1 0 0 0 0
77 15 1 0 0 0 0
19 18 1 0 0 0 0
18 17 1 0 0 0 0
17 16 1 0 0 0 0
55 56 1 0 0 0 0
69 70 1 0 0 0 0
23 20 1 0 0 0 0
20 19 1 0 0 0 0
77 76 1 0 0 0 0
76 75 1 0 0 0 0
67 57 1 0 0 0 0
75 23 1 0 0 0 0
47 48 1 0 0 0 0
77 78 1 1 0 0 0
65 66 1 0 0 0 0
67 64 1 0 0 0 0
19109 1 6 0 0 0
23 24 1 0 0 0 0
62 64 1 0 0 0 0
79 80 1 6 0 0 0
62 59 1 0 0 0 0
20 21 1 6 0 0 0
59 58 1 0 0 0 0
20 22 1 0 0 0 0
12 84 1 0 0 0 0
58 57 1 0 0 0 0
62 63 1 0 0 0 0
64 65 1 0 0 0 0
67 68 1 0 0 0 0
84 7 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
12 10 1 6 0 0 0
34 28 1 0 0 0 0
82 83 2 0 0 0 0
34 36 1 0 0 0 0
10 11 2 0 0 0 0
25 36 1 0 0 0 0
7 8 1 1 0 0 0
25 26 1 0 0 0 0
7 6 1 0 0 0 0
26 27 1 0 0 0 0
6 5 1 0 0 0 0
27 28 1 0 0 0 0
5 4 1 0 0 0 0
4 2 1 0 0 0 0
25 24 1 0 0 0 0
2 1 2 3 0 0 0
36 37 1 0 0 0 0
2 3 1 0 0 0 0
34 35 1 0 0 0 0
29 30 1 0 0 0 0
12 79 1 0 0 0 0
30 31 2 0 0 0 0
30 32 2 0 0 0 0
60 61 1 0 0 0 0
30 33 1 6 0 0 0
69 44 1 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
82 84 1 0 0 0 0
15 16 1 0 0 0 0
69 55 1 0 0 0 0
53 55 1 0 0 0 0
53 46 1 0 0 0 0
46 45 1 0 0 0 0
15 14 2 0 0 0 0
73 38 1 0 0 0 0
73 71 1 0 0 0 0
42 71 1 0 0 0 0
42 40 1 0 0 0 0
40 39 1 0 0 0 0
39 38 1 0 0 0 0
42 43 1 0 0 0 0
71 72 1 0 0 0 0
73 74 1 0 0 0 0
16 79 1 0 0 0 0
48 49 1 0 0 0 0
12 13 1 0 0 0 0
49 52 1 6 0 0 0
13 14 1 0 0 0 0
77 19 1 0 0 0 0
49 50 2 0 0 0 0
45 44 1 0 0 0 0
49 51 2 0 0 0 0
57 56 1 0 0 0 0
59 60 1 0 0 0 0
46 47 1 0 0 0 0
44 43 1 0 0 0 0
28 29 1 0 0 0 0
38 37 1 0 0 0 0
40 41 1 0 0 0 0
57137 1 6 0 0 0
62142 1 1 0 0 0
63143 1 0 0 0 0
64144 1 6 0 0 0
67148 1 1 0 0 0
68149 1 0 0 0 0
60139 1 0 0 0 0
60140 1 0 0 0 0
59138 1 6 0 0 0
61141 1 0 0 0 0
66145 1 0 0 0 0
66146 1 0 0 0 0
66147 1 0 0 0 0
54135 1 0 0 0 0
44130 1 6 0 0 0
53134 1 1 0 0 0
55136 1 6 0 0 0
69150 1 1 0 0 0
70151 1 0 0 0 0
47132 1 0 0 0 0
47133 1 0 0 0 0
46131 1 6 0 0 0
28120 1 1 0 0 0
25117 1 1 0 0 0
27118 1 0 0 0 0
27119 1 0 0 0 0
36123 1 1 0 0 0
34121 1 6 0 0 0
35122 1 0 0 0 0
81166 1 0 0 0 0
81167 1 0 0 0 0
16104 1 1 0 0 0
13101 1 0 0 0 0
13102 1 0 0 0 0
14103 1 0 0 0 0
18107 1 0 0 0 0
18108 1 0 0 0 0
76158 1 0 0 0 0
76159 1 0 0 0 0
75156 1 0 0 0 0
75157 1 0 0 0 0
23116 1 6 0 0 0
78160 1 0 0 0 0
78161 1 0 0 0 0
78162 1 0 0 0 0
17105 1 0 0 0 0
17106 1 0 0 0 0
80163 1 0 0 0 0
80164 1 0 0 0 0
80165 1 0 0 0 0
21110 1 0 0 0 0
21111 1 0 0 0 0
21112 1 0 0 0 0
22113 1 0 0 0 0
22114 1 0 0 0 0
22115 1 0 0 0 0
84168 1 1 0 0 0
8 98 1 0 0 0 0
8 99 1 0 0 0 0
8100 1 0 0 0 0
6 96 1 0 0 0 0
6 97 1 0 0 0 0
5 94 1 0 0 0 0
5 95 1 0 0 0 0
4 92 1 0 0 0 0
4 93 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
3 89 1 0 0 0 0
3 90 1 0 0 0 0
3 91 1 0 0 0 0
38124 1 1 0 0 0
42129 1 6 0 0 0
71152 1 1 0 0 0
72153 1 0 0 0 0
73154 1 6 0 0 0
74155 1 0 0 0 0
41126 1 0 0 0 0
41127 1 0 0 0 0
41128 1 0 0 0 0
40125 1 6 0 0 0
M CHG 4 33 -1 52 -1 85 1 86 1
M END
> <DATABASE_ID>
NP0024580
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[Na+].[Na+].[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[C@@]3([H])[C@@]([H])(O[C@]([H])(O[C@]4([H])[C@]([H])(O[C@@]5([H])C([H])([H])C([H])([H])[C@@]6(C7=C([H])C([H])([H])[C@@]89C(=O)O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H])[C@]8([H])C(=O)C([H])([H])[C@@]9(C([H])([H])[H])[C@]7([H])C([H])([H])C([H])([H])[C@@]6([H])C5(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]3([H])O[H])C([H])([H])[H])O[C@@]([H])(C([H])([H])O[S]([O-])(=O)=O)[C@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H84O28S2.2Na/c1-23(2)11-10-16-53(8)44-27(56)19-52(7)26-12-13-31-50(4,5)32(15-17-51(31,6)25(26)14-18-54(44,52)49(64)81-53)77-48-43(35(59)30(21-72-48)82-84(68,69)70)80-45-37(61)36(60)40(24(3)74-45)78-47-39(63)42(34(58)29(76-47)22-73-83(65,66)67)79-46-38(62)41(71-9)33(57)28(20-55)75-46;;/h14,24,26,28-48,55,57-63H,1,10-13,15-22H2,2-9H3,(H,65,66,67)(H,68,69,70);;/q;2*+1/p-2/t24-,26+,28-,29-,30-,31-,32-,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,46+,47+,48-,51+,52-,53+,54-;;/m0../s1
> <INCHI_KEY>
SDJQLOJXYATUSE-USIWDNTHSA-L
> <FORMULA>
C54H82Na2O28S2
> <MOLECULAR_WEIGHT>
1289.32
> <EXACT_MASS>
1288.42294291
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
168
> <JCHEM_AVERAGE_POLARIZABILITY>
123.57957773618466
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
disodium (3S,4S,5S,6S)-5-{[(2R,3S,4S,5R,6S)-5-{[(2R,3S,4R,5S,6S)-4-{[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(1S,2S,5R,6R,9R,13S,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-4,8-dioxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}oxan-3-yl sulfate
> <ALOGPS_LOGP>
2.24
> <JCHEM_LOGP>
-2.86179146307259
> <ALOGPS_LOGS>
-2.85
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
-1.7041559615443314
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3096169912729367
> <JCHEM_PKA_STRONGEST_BASIC>
-3.656974891187824
> <JCHEM_POLAR_SURFACE_AREA>
421.14000000000004
> <JCHEM_REFRACTIVITY>
278.8746
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.82e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
disodium (3S,4S,5S,6S)-5-{[(2R,3S,4S,5R,6S)-5-{[(2R,3S,4R,5S,6S)-4-{[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(1S,2S,5R,6R,9R,13S,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-4,8-dioxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}oxan-3-yl sulfate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0024580 (Hemoiedemoside A)
RDKit 3D
168174 0 0 0 0 0 0 0 0999 V2000
-8.9707 -0.8529 3.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6998 -2.1667 4.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9664 -2.9287 5.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1188 -3.0049 2.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8058 -2.2779 1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2334 -3.2102 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6986 -3.1539 0.3262 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0157 -3.6853 1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3732 -4.0637 -0.7397 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3140 -3.6113 -1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7764 -4.2913 -2.3299 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9231 -2.1940 -1.0633 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5431 -2.2801 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9642 -0.9579 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3468 0.2263 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3994 0.2961 -1.6426 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9317 1.2342 -2.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4719 2.6033 -2.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3432 2.4539 -1.2353 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5893 3.8001 -0.9081 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0878 4.3407 -2.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5152 4.9328 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5508 3.5063 0.1177 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1765 4.7325 0.5146 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5154 4.5729 0.9923 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7256 5.3996 2.1400 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5962 6.7868 1.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6173 7.2613 0.7951 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2474 8.5893 0.4357 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4193 9.6871 0.1905 S 0 0 1 0 0 6 0 0 0 0 0 0
5.1037 9.7511 1.4756 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1964 9.0859 -0.8915 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6851 10.8893 -0.1810 O 0 0 0 0 0 1 0 0 0 0 0 0
3.6096 6.3634 -0.4517 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8107 6.5451 -1.2461 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5741 4.8765 -0.0843 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3320 4.1414 -1.2963 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0740 2.9325 -1.4180 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2106 2.0145 -2.1072 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8339 1.1012 -3.0195 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7732 1.6198 -4.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2368 0.6723 -2.5450 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1103 0.0609 -1.2394 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5959 -1.2763 -1.2725 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6509 -2.2191 -1.2673 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9670 -2.8429 -0.0171 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7508 -1.9119 0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7963 -2.5867 1.6260 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4631 -3.7387 2.7334 S 0 0 2 0 0 6 0 0 0 0 0 0
6.4495 -3.1375 3.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7479 -3.9844 3.3726 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9597 -4.8550 1.9315 O 0 0 0 0 0 1 0 0 0 0 0 0
4.7256 -3.4543 0.6742 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7107 -4.8777 0.4372 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3727 -2.8689 0.2340 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3597 -2.8905 1.2692 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1713 -4.1501 1.9199 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1569 -4.3311 2.9145 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0475 -5.5833 3.5912 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2678 -5.7316 4.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4527 -4.5726 5.3251 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7207 -5.6293 4.3563 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5136 -6.9161 4.9608 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5296 -5.3470 3.4135 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6371 -5.2716 4.2712 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8637 -5.1570 3.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7809 -4.0789 2.5817 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2112 -3.9116 1.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5627 -1.4024 -0.1428 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3140 -0.8110 -0.5687 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1593 1.8947 -2.3783 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0022 2.0449 -3.5345 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3917 3.2091 -2.1646 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2615 4.1319 -1.4906 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0402 2.7652 1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6259 1.4472 0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8212 1.5993 -0.0054 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0022 2.2138 0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9294 -1.1120 -2.1918 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1763 -1.5631 -3.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4282 -0.9680 -2.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0102 -1.0635 -1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0928 -0.5729 -0.8214 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1101 -1.8240 -0.1454 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5113 1.7874 0.5991 Na 0 0 0 0 0 15 0 0 0 0 0 0
1.4772 4.3650 1.8156 Na 0 0 0 0 0 15 0 0 0 0 0 0
-9.3839 -0.3101 4.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7921 -0.2698 3.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3860 -2.2911 6.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0372 -3.3619 5.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6784 -3.7394 5.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8252 -3.8178 2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2034 -3.4732 3.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1265 -1.4383 1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7411 -1.8534 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7175 -2.9883 -0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5372 -4.2478 0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5308 -4.5801 1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0072 -2.9380 2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9926 -4.0189 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8282 -2.7861 -1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5827 -2.8914 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2037 -1.0155 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2578 0.7988 -1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0899 0.7870 -3.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7422 1.3815 -3.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1280 3.1650 -3.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3245 3.1565 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5769 1.8314 -1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7088 3.5729 -2.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7328 5.2001 -1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6460 4.6828 -2.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3558 5.0930 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9749 5.8857 -0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9200 4.7536 0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2899 2.8661 -0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6699 3.5434 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7344 7.3502 2.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5700 7.0038 1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6171 7.2360 1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7728 6.6229 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9854 7.5233 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5586 4.6191 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2659 2.5146 -0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1698 0.2320 -3.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7391 1.8697 -4.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3550 2.5275 -4.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1330 0.8595 -5.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6872 -0.0494 -3.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0738 -1.4490 -2.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6474 -3.6541 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2373 -1.1260 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0991 -1.3962 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8220 -3.3241 1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5073 -5.1967 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9571 -3.4266 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1935 -4.9525 1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0844 -6.4046 2.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1768 -5.8647 3.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1688 -6.6023 5.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9722 -3.9463 4.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7215 -4.8870 5.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6309 -6.8491 5.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3788 -6.2103 2.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6753 -5.3973 4.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9111 -5.8561 2.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0144 -4.1287 3.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7038 -3.1959 3.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1593 -3.2002 0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8709 -0.8306 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4967 0.1382 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8406 1.7229 -1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5626 2.8216 -3.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1789 3.6890 -3.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8124 5.0123 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8719 2.5461 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6277 3.4051 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9489 0.9493 1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1448 0.8074 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4313 1.4729 1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8177 2.5610 0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7073 3.0560 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5650 -2.5019 -3.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2915 -0.8438 -4.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1073 -1.6943 -3.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8202 -1.7932 -3.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6818 -0.0127 -2.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8424 -1.1441 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
53 54 1 0
77 15 1 0
19 18 1 0
18 17 1 0
17 16 1 0
55 56 1 0
69 70 1 0
23 20 1 0
20 19 1 0
77 76 1 0
76 75 1 0
67 57 1 0
75 23 1 0
47 48 1 0
77 78 1 1
65 66 1 0
67 64 1 0
19109 1 6
23 24 1 0
62 64 1 0
79 80 1 6
62 59 1 0
20 21 1 6
59 58 1 0
20 22 1 0
12 84 1 0
58 57 1 0
62 63 1 0
64 65 1 0
67 68 1 0
84 7 1 0
7 9 1 0
9 10 1 0
12 10 1 6
34 28 1 0
82 83 2 0
34 36 1 0
10 11 2 0
25 36 1 0
7 8 1 1
25 26 1 0
7 6 1 0
26 27 1 0
6 5 1 0
27 28 1 0
5 4 1 0
4 2 1 0
25 24 1 0
2 1 2 3
36 37 1 0
2 3 1 0
34 35 1 0
29 30 1 0
12 79 1 0
30 31 2 0
30 32 2 0
60 61 1 0
30 33 1 6
69 44 1 0
79 81 1 0
81 82 1 0
82 84 1 0
15 16 1 0
69 55 1 0
53 55 1 0
53 46 1 0
46 45 1 0
15 14 2 0
73 38 1 0
73 71 1 0
42 71 1 0
42 40 1 0
40 39 1 0
39 38 1 0
42 43 1 0
71 72 1 0
73 74 1 0
16 79 1 0
48 49 1 0
12 13 1 0
49 52 1 6
13 14 1 0
77 19 1 0
49 50 2 0
45 44 1 0
49 51 2 0
57 56 1 0
59 60 1 0
46 47 1 0
44 43 1 0
28 29 1 0
38 37 1 0
40 41 1 0
57137 1 6
62142 1 1
63143 1 0
64144 1 6
67148 1 1
68149 1 0
60139 1 0
60140 1 0
59138 1 6
61141 1 0
66145 1 0
66146 1 0
66147 1 0
54135 1 0
44130 1 6
53134 1 1
55136 1 6
69150 1 1
70151 1 0
47132 1 0
47133 1 0
46131 1 6
28120 1 1
25117 1 1
27118 1 0
27119 1 0
36123 1 1
34121 1 6
35122 1 0
81166 1 0
81167 1 0
16104 1 1
13101 1 0
13102 1 0
14103 1 0
18107 1 0
18108 1 0
76158 1 0
76159 1 0
75156 1 0
75157 1 0
23116 1 6
78160 1 0
78161 1 0
78162 1 0
17105 1 0
17106 1 0
80163 1 0
80164 1 0
80165 1 0
21110 1 0
21111 1 0
21112 1 0
22113 1 0
22114 1 0
22115 1 0
84168 1 1
8 98 1 0
8 99 1 0
8100 1 0
6 96 1 0
6 97 1 0
5 94 1 0
5 95 1 0
4 92 1 0
4 93 1 0
1 87 1 0
1 88 1 0
3 89 1 0
3 90 1 0
3 91 1 0
38124 1 1
42129 1 6
71152 1 1
72153 1 0
73154 1 6
74155 1 0
41126 1 0
41127 1 0
41128 1 0
40125 1 6
M CHG 4 33 -1 52 -1 85 1 86 1
M END
PDB for NP0024580 (Hemoiedemoside A)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -8.971 -0.853 3.957 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.700 -2.167 4.033 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.966 -2.929 5.305 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.119 -3.005 2.910 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.806 -2.278 1.594 0.00 0.00 C+0 HETATM 6 C UNK 0 -7.233 -3.210 0.515 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.699 -3.154 0.326 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.016 -3.685 1.597 0.00 0.00 C+0 HETATM 9 O UNK 0 -5.373 -4.064 -0.740 0.00 0.00 O+0 HETATM 10 C UNK 0 -4.314 -3.611 -1.472 0.00 0.00 C+0 HETATM 11 O UNK 0 -3.776 -4.291 -2.330 0.00 0.00 O+0 HETATM 12 C UNK 0 -3.923 -2.194 -1.063 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.543 -2.280 -0.406 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.964 -0.958 -0.027 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.347 0.226 -0.538 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.399 0.296 -1.643 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.932 1.234 -2.773 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.472 2.603 -2.276 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.343 2.454 -1.235 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.589 3.800 -0.908 0.00 0.00 C+0 HETATM 21 C UNK 0 0.088 4.341 -2.200 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.515 4.933 -0.417 0.00 0.00 C+0 HETATM 23 C UNK 0 0.551 3.506 0.118 0.00 0.00 C+0 HETATM 24 O UNK 0 1.177 4.732 0.515 0.00 0.00 O+0 HETATM 25 C UNK 0 2.515 4.573 0.992 0.00 0.00 C+0 HETATM 26 O UNK 0 2.726 5.400 2.140 0.00 0.00 O+0 HETATM 27 C UNK 0 2.596 6.787 1.827 0.00 0.00 C+0 HETATM 28 C UNK 0 3.617 7.261 0.795 0.00 0.00 C+0 HETATM 29 O UNK 0 3.247 8.589 0.436 0.00 0.00 O+0 HETATM 30 S UNK 0 4.419 9.687 0.191 0.00 0.00 S+0 HETATM 31 O UNK 0 5.104 9.751 1.476 0.00 0.00 O+0 HETATM 32 O UNK 0 5.196 9.086 -0.892 0.00 0.00 O+0 HETATM 33 O UNK 0 3.685 10.889 -0.181 0.00 0.00 O-1 HETATM 34 C UNK 0 3.610 6.363 -0.452 0.00 0.00 C+0 HETATM 35 O UNK 0 4.811 6.545 -1.246 0.00 0.00 O+0 HETATM 36 C UNK 0 3.574 4.877 -0.084 0.00 0.00 C+0 HETATM 37 O UNK 0 3.332 4.141 -1.296 0.00 0.00 O+0 HETATM 38 C UNK 0 4.074 2.933 -1.418 0.00 0.00 C+0 HETATM 39 O UNK 0 3.211 2.014 -2.107 0.00 0.00 O+0 HETATM 40 C UNK 0 3.834 1.101 -3.019 0.00 0.00 C+0 HETATM 41 C UNK 0 3.773 1.620 -4.454 0.00 0.00 C+0 HETATM 42 C UNK 0 5.237 0.672 -2.545 0.00 0.00 C+0 HETATM 43 O UNK 0 5.110 0.061 -1.239 0.00 0.00 O+0 HETATM 44 C UNK 0 4.596 -1.276 -1.272 0.00 0.00 C+0 HETATM 45 O UNK 0 5.651 -2.219 -1.267 0.00 0.00 O+0 HETATM 46 C UNK 0 5.967 -2.843 -0.017 0.00 0.00 C+0 HETATM 47 C UNK 0 6.751 -1.912 0.931 0.00 0.00 C+0 HETATM 48 O UNK 0 7.796 -2.587 1.626 0.00 0.00 O+0 HETATM 49 S UNK 0 7.463 -3.739 2.733 0.00 0.00 S+0 HETATM 50 O UNK 0 6.449 -3.138 3.596 0.00 0.00 O+0 HETATM 51 O UNK 0 8.748 -3.984 3.373 0.00 0.00 O+0 HETATM 52 O UNK 0 6.960 -4.855 1.932 0.00 0.00 O-1 HETATM 53 C UNK 0 4.726 -3.454 0.674 0.00 0.00 C+0 HETATM 54 O UNK 0 4.711 -4.878 0.437 0.00 0.00 O+0 HETATM 55 C UNK 0 3.373 -2.869 0.234 0.00 0.00 C+0 HETATM 56 O UNK 0 2.360 -2.890 1.269 0.00 0.00 O+0 HETATM 57 C UNK 0 2.171 -4.150 1.920 0.00 0.00 C+0 HETATM 58 O UNK 0 3.157 -4.331 2.914 0.00 0.00 O+0 HETATM 59 C UNK 0 3.047 -5.583 3.591 0.00 0.00 C+0 HETATM 60 C UNK 0 4.268 -5.732 4.511 0.00 0.00 C+0 HETATM 61 O UNK 0 4.453 -4.573 5.325 0.00 0.00 O+0 HETATM 62 C UNK 0 1.721 -5.629 4.356 0.00 0.00 C+0 HETATM 63 O UNK 0 1.514 -6.916 4.961 0.00 0.00 O+0 HETATM 64 C UNK 0 0.530 -5.347 3.414 0.00 0.00 C+0 HETATM 65 O UNK 0 -0.637 -5.272 4.271 0.00 0.00 O+0 HETATM 66 C UNK 0 -1.864 -5.157 3.565 0.00 0.00 C+0 HETATM 67 C UNK 0 0.781 -4.079 2.582 0.00 0.00 C+0 HETATM 68 O UNK 0 -0.211 -3.912 1.547 0.00 0.00 O+0 HETATM 69 C UNK 0 3.563 -1.402 -0.143 0.00 0.00 C+0 HETATM 70 O UNK 0 2.314 -0.811 -0.569 0.00 0.00 O+0 HETATM 71 C UNK 0 6.159 1.895 -2.378 0.00 0.00 C+0 HETATM 72 O UNK 0 7.002 2.045 -3.535 0.00 0.00 O+0 HETATM 73 C UNK 0 5.392 3.209 -2.165 0.00 0.00 C+0 HETATM 74 O UNK 0 6.261 4.132 -1.491 0.00 0.00 O+0 HETATM 75 C UNK 0 0.040 2.765 1.355 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.626 1.447 0.976 0.00 0.00 C+0 HETATM 77 C UNK 0 -1.821 1.599 -0.005 0.00 0.00 C+0 HETATM 78 C UNK 0 -3.002 2.214 0.791 0.00 0.00 C+0 HETATM 79 C UNK 0 -3.929 -1.112 -2.192 0.00 0.00 C+0 HETATM 80 C UNK 0 -3.176 -1.563 -3.457 0.00 0.00 C+0 HETATM 81 C UNK 0 -5.428 -0.968 -2.503 0.00 0.00 C+0 HETATM 82 C UNK 0 -6.010 -1.063 -1.117 0.00 0.00 C+0 HETATM 83 O UNK 0 -7.093 -0.573 -0.821 0.00 0.00 O+0 HETATM 84 C UNK 0 -5.110 -1.824 -0.145 0.00 0.00 C+0 HETATM 85 Na UNK 0 -9.511 1.787 0.599 0.00 0.00 Na+1 HETATM 86 Na UNK 0 1.477 4.365 1.816 0.00 0.00 Na+1 HETATM 87 H UNK 0 -9.384 -0.310 4.803 0.00 0.00 H+0 HETATM 88 H UNK 0 -8.792 -0.270 3.059 0.00 0.00 H+0 HETATM 89 H UNK 0 -9.386 -2.291 6.091 0.00 0.00 H+0 HETATM 90 H UNK 0 -8.037 -3.362 5.690 0.00 0.00 H+0 HETATM 91 H UNK 0 -9.678 -3.739 5.119 0.00 0.00 H+0 HETATM 92 H UNK 0 -8.825 -3.818 2.697 0.00 0.00 H+0 HETATM 93 H UNK 0 -7.203 -3.473 3.288 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.127 -1.438 1.778 0.00 0.00 H+0 HETATM 95 H UNK 0 -8.741 -1.853 1.206 0.00 0.00 H+0 HETATM 96 H UNK 0 -7.718 -2.988 -0.445 0.00 0.00 H+0 HETATM 97 H UNK 0 -7.537 -4.248 0.712 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.531 -4.580 1.966 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.007 -2.938 2.396 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.993 -4.019 1.415 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.828 -2.786 -1.068 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.583 -2.891 0.497 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.204 -1.016 0.748 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.258 0.799 -1.177 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.090 0.787 -3.316 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.742 1.381 -3.497 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.128 3.165 -3.149 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.325 3.156 -1.870 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.577 1.831 -1.729 0.00 0.00 H+0 HETATM 110 H UNK 0 0.709 3.573 -2.674 0.00 0.00 H+0 HETATM 111 H UNK 0 0.733 5.200 -1.986 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.646 4.683 -2.936 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.356 5.093 -1.099 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.975 5.886 -0.360 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.920 4.754 0.578 0.00 0.00 H+0 HETATM 116 H UNK 0 1.290 2.866 -0.379 0.00 0.00 H+0 HETATM 117 H UNK 0 2.670 3.543 1.333 0.00 0.00 H+0 HETATM 118 H UNK 0 2.734 7.350 2.757 0.00 0.00 H+0 HETATM 119 H UNK 0 1.570 7.004 1.504 0.00 0.00 H+0 HETATM 120 H UNK 0 4.617 7.236 1.247 0.00 0.00 H+0 HETATM 121 H UNK 0 2.773 6.623 -1.111 0.00 0.00 H+0 HETATM 122 H UNK 0 4.985 7.523 -1.280 0.00 0.00 H+0 HETATM 123 H UNK 0 4.559 4.619 0.329 0.00 0.00 H+0 HETATM 124 H UNK 0 4.266 2.515 -0.422 0.00 0.00 H+0 HETATM 125 H UNK 0 3.170 0.232 -3.011 0.00 0.00 H+0 HETATM 126 H UNK 0 2.739 1.870 -4.717 0.00 0.00 H+0 HETATM 127 H UNK 0 4.355 2.527 -4.616 0.00 0.00 H+0 HETATM 128 H UNK 0 4.133 0.860 -5.155 0.00 0.00 H+0 HETATM 129 H UNK 0 5.687 -0.049 -3.238 0.00 0.00 H+0 HETATM 130 H UNK 0 4.074 -1.449 -2.219 0.00 0.00 H+0 HETATM 131 H UNK 0 6.647 -3.654 -0.302 0.00 0.00 H+0 HETATM 132 H UNK 0 7.237 -1.126 0.343 0.00 0.00 H+0 HETATM 133 H UNK 0 6.099 -1.396 1.645 0.00 0.00 H+0 HETATM 134 H UNK 0 4.822 -3.324 1.750 0.00 0.00 H+0 HETATM 135 H UNK 0 5.507 -5.197 0.938 0.00 0.00 H+0 HETATM 136 H UNK 0 2.957 -3.427 -0.615 0.00 0.00 H+0 HETATM 137 H UNK 0 2.193 -4.952 1.171 0.00 0.00 H+0 HETATM 138 H UNK 0 3.084 -6.405 2.863 0.00 0.00 H+0 HETATM 139 H UNK 0 5.177 -5.865 3.915 0.00 0.00 H+0 HETATM 140 H UNK 0 4.169 -6.602 5.166 0.00 0.00 H+0 HETATM 141 H UNK 0 4.972 -3.946 4.762 0.00 0.00 H+0 HETATM 142 H UNK 0 1.722 -4.887 5.165 0.00 0.00 H+0 HETATM 143 H UNK 0 0.631 -6.849 5.374 0.00 0.00 H+0 HETATM 144 H UNK 0 0.379 -6.210 2.751 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.675 -5.397 4.258 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.911 -5.856 2.725 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.014 -4.129 3.227 0.00 0.00 H+0 HETATM 148 H UNK 0 0.704 -3.196 3.228 0.00 0.00 H+0 HETATM 149 H UNK 0 0.159 -3.200 0.982 0.00 0.00 H+0 HETATM 150 H UNK 0 3.871 -0.831 0.742 0.00 0.00 H+0 HETATM 151 H UNK 0 2.497 0.138 -0.713 0.00 0.00 H+0 HETATM 152 H UNK 0 6.841 1.723 -1.535 0.00 0.00 H+0 HETATM 153 H UNK 0 7.563 2.822 -3.336 0.00 0.00 H+0 HETATM 154 H UNK 0 5.179 3.689 -3.125 0.00 0.00 H+0 HETATM 155 H UNK 0 5.812 5.012 -1.515 0.00 0.00 H+0 HETATM 156 H UNK 0 0.872 2.546 2.035 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.628 3.405 1.941 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.949 0.949 1.900 0.00 0.00 H+0 HETATM 159 H UNK 0 0.145 0.807 0.526 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.431 1.473 1.478 0.00 0.00 H+0 HETATM 161 H UNK 0 -3.818 2.561 0.151 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.707 3.056 1.417 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.565 -2.502 -3.860 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.292 -0.844 -4.275 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.107 -1.694 -3.263 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.820 -1.793 -3.106 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.682 -0.013 -2.969 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.842 -1.144 0.670 0.00 0.00 H+0 CONECT 1 2 87 88 CONECT 2 4 1 3 CONECT 3 2 89 90 91 CONECT 4 5 2 92 93 CONECT 5 6 4 94 95 CONECT 6 7 5 96 97 CONECT 7 84 9 8 6 CONECT 8 7 98 99 100 CONECT 9 7 10 CONECT 10 9 12 11 CONECT 11 10 CONECT 12 84 10 79 13 CONECT 13 12 14 101 102 CONECT 14 15 13 103 CONECT 15 77 16 14 CONECT 16 17 15 79 104 CONECT 17 18 16 105 106 CONECT 18 19 17 107 108 CONECT 19 18 20 109 77 CONECT 20 23 19 21 22 CONECT 21 20 110 111 112 CONECT 22 20 113 114 115 CONECT 23 20 75 24 116 CONECT 24 23 25 CONECT 25 36 26 24 117 CONECT 26 25 27 CONECT 27 26 28 118 119 CONECT 28 34 27 29 120 CONECT 29 30 28 CONECT 30 29 31 32 33 CONECT 31 30 CONECT 32 30 CONECT 33 30 CONECT 34 28 36 35 121 CONECT 35 34 122 CONECT 36 34 25 37 123 CONECT 37 36 38 CONECT 38 73 39 37 124 CONECT 39 40 38 CONECT 40 42 39 41 125 CONECT 41 40 126 127 128 CONECT 42 71 40 43 129 CONECT 43 42 44 CONECT 44 69 45 43 130 CONECT 45 46 44 CONECT 46 53 45 47 131 CONECT 47 48 46 132 133 CONECT 48 47 49 CONECT 49 48 52 50 51 CONECT 50 49 CONECT 51 49 CONECT 52 49 CONECT 53 54 55 46 134 CONECT 54 53 135 CONECT 55 56 69 53 136 CONECT 56 55 57 CONECT 57 67 58 56 137 CONECT 58 59 57 CONECT 59 62 58 60 138 CONECT 60 61 59 139 140 CONECT 61 60 141 CONECT 62 64 59 63 142 CONECT 63 62 143 CONECT 64 67 62 65 144 CONECT 65 66 64 CONECT 66 65 145 146 147 CONECT 67 57 64 68 148 CONECT 68 67 149 CONECT 69 70 44 55 150 CONECT 70 69 151 CONECT 71 73 42 72 152 CONECT 72 71 153 CONECT 73 38 71 74 154 CONECT 74 73 155 CONECT 75 76 23 156 157 CONECT 76 77 75 158 159 CONECT 77 15 76 78 19 CONECT 78 77 160 161 162 CONECT 79 80 12 81 16 CONECT 80 79 163 164 165 CONECT 81 79 82 166 167 CONECT 82 83 81 84 CONECT 83 82 CONECT 84 12 7 82 168 CONECT 87 1 CONECT 88 1 CONECT 89 3 CONECT 90 3 CONECT 91 3 CONECT 92 4 CONECT 93 4 CONECT 94 5 CONECT 95 5 CONECT 96 6 CONECT 97 6 CONECT 98 8 CONECT 99 8 CONECT 100 8 CONECT 101 13 CONECT 102 13 CONECT 103 14 CONECT 104 16 CONECT 105 17 CONECT 106 17 CONECT 107 18 CONECT 108 18 CONECT 109 19 CONECT 110 21 CONECT 111 21 CONECT 112 21 CONECT 113 22 CONECT 114 22 CONECT 115 22 CONECT 116 23 CONECT 117 25 CONECT 118 27 CONECT 119 27 CONECT 120 28 CONECT 121 34 CONECT 122 35 CONECT 123 36 CONECT 124 38 CONECT 125 40 CONECT 126 41 CONECT 127 41 CONECT 128 41 CONECT 129 42 CONECT 130 44 CONECT 131 46 CONECT 132 47 CONECT 133 47 CONECT 134 53 CONECT 135 54 CONECT 136 55 CONECT 137 57 CONECT 138 59 CONECT 139 60 CONECT 140 60 CONECT 141 61 CONECT 142 62 CONECT 143 63 CONECT 144 64 CONECT 145 66 CONECT 146 66 CONECT 147 66 CONECT 148 67 CONECT 149 68 CONECT 150 69 CONECT 151 70 CONECT 152 71 CONECT 153 72 CONECT 154 73 CONECT 155 74 CONECT 156 75 CONECT 157 75 CONECT 158 76 CONECT 159 76 CONECT 160 78 CONECT 161 78 CONECT 162 78 CONECT 163 80 CONECT 164 80 CONECT 165 80 CONECT 166 81 CONECT 167 81 CONECT 168 84 MASTER 0 0 0 0 0 0 0 0 168 0 348 0 END SMILES for NP0024580 (Hemoiedemoside A)[Na+].[Na+].[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[C@@]3([H])[C@@]([H])(O[C@]([H])(O[C@]4([H])[C@]([H])(O[C@@]5([H])C([H])([H])C([H])([H])[C@@]6(C7=C([H])C([H])([H])[C@@]89C(=O)O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H])[C@]8([H])C(=O)C([H])([H])[C@@]9(C([H])([H])[H])[C@]7([H])C([H])([H])C([H])([H])[C@@]6([H])C5(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]3([H])O[H])C([H])([H])[H])O[C@@]([H])(C([H])([H])O[S]([O-])(=O)=O)[C@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])[C@@]1([H])O[H] INCHI for NP0024580 (Hemoiedemoside A)InChI=1S/C54H84O28S2.2Na/c1-23(2)11-10-16-53(8)44-27(56)19-52(7)26-12-13-31-50(4,5)32(15-17-51(31,6)25(26)14-18-54(44,52)49(64)81-53)77-48-43(35(59)30(21-72-48)82-84(68,69)70)80-45-37(61)36(60)40(24(3)74-45)78-47-39(63)42(34(58)29(76-47)22-73-83(65,66)67)79-46-38(62)41(71-9)33(57)28(20-55)75-46;;/h14,24,26,28-48,55,57-63H,1,10-13,15-22H2,2-9H3,(H,65,66,67)(H,68,69,70);;/q;2*+1/p-2/t24-,26+,28-,29-,30-,31-,32-,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,46+,47+,48-,51+,52-,53+,54-;;/m0../s1 3D Structure for NP0024580 (Hemoiedemoside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H82Na2O28S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1289.3200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1288.42294 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | disodium (3S,4S,5S,6S)-5-{[(2R,3S,4S,5R,6S)-5-{[(2R,3S,4R,5S,6S)-4-{[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(1S,2S,5R,6R,9R,13S,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-4,8-dioxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}oxan-3-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | disodium (3S,4S,5S,6S)-5-{[(2R,3S,4S,5R,6S)-5-{[(2R,3S,4R,5S,6S)-4-{[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(1S,2S,5R,6R,9R,13S,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-4,8-dioxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}oxan-3-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [Na+].[Na+].[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[C@@]3([H])[C@@]([H])(O[C@]([H])(O[C@]4([H])[C@]([H])(O[C@@]5([H])C([H])([H])C([H])([H])[C@@]6(C7=C([H])C([H])([H])[C@@]89C(=O)O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H])[C@]8([H])C(=O)C([H])([H])[C@@]9(C([H])([H])[H])[C@]7([H])C([H])([H])C([H])([H])[C@@]6([H])C5(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]3([H])O[H])C([H])([H])[H])O[C@@]([H])(C([H])([H])O[S]([O-])(=O)=O)[C@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H84O28S2.2Na/c1-23(2)11-10-16-53(8)44-27(56)19-52(7)26-12-13-31-50(4,5)32(15-17-51(31,6)25(26)14-18-54(44,52)49(64)81-53)77-48-43(35(59)30(21-72-48)82-84(68,69)70)80-45-37(61)36(60)40(24(3)74-45)78-47-39(63)42(34(58)29(76-47)22-73-83(65,66)67)79-46-38(62)41(71-9)33(57)28(20-55)75-46;;/h14,24,26,28-48,55,57-63H,1,10-13,15-22H2,2-9H3,(H,65,66,67)(H,68,69,70);;/q;2*+1/p-2/t24-,26+,28-,29-,30-,31-,32-,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,46+,47+,48-,51+,52-,53+,54-;;/m0../s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SDJQLOJXYATUSE-USIWDNTHSA-L | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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