Showing NP-Card for tuberoside M1 (NP0039044)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 21:35:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:12:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0039044 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | tuberoside M1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (1S,4S,6S,9S,10R,12R,13S,17R,18S)-6-{[(2R,4R,5R,6R)-5-{[(2S,4S,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.0¹,¹⁰.0⁴,⁹.0¹³,¹⁷]Icosan-14-one belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. tuberoside M1 is found in Asclepias tuberosa. tuberoside M1 was first documented in 2010 (Warashina, T., et al.). Based on a literature review very few articles have been published on (1S,4S,6S,9S,10R,12R,13S,17R,18S)-6-{[(2R,4R,5R,6R)-5-{[(2S,4S,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.0¹,¹⁰.0⁴,⁹.0¹³,¹⁷]Icosan-14-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0039044 (tuberoside M1)
Mrv1652306202123353D
120127 0 0 0 0 999 V2000
8.3685 -6.5783 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3826 -6.5739 0.8184 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0341 -6.6257 0.3224 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6020 -5.3114 -0.3170 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1155 -5.3502 -0.6557 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7668 -4.0724 -1.1739 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5905 -4.0505 -1.9977 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3115 -4.4771 -1.2505 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2108 -3.7869 -0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0662 -4.1980 -2.0764 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0528 -2.7587 -2.5828 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0869 -2.6411 -3.4341 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7781 -1.3832 -3.3273 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1026 -1.5141 -4.1104 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9991 -2.6054 -3.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8939 -0.3222 -4.1858 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2231 0.8816 -3.8218 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1934 0.9839 -2.4036 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9899 2.2996 -1.8906 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3202 3.0569 -1.8290 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1989 4.3899 -1.0863 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5858 4.2540 0.3365 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5881 3.4621 1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2263 3.5048 0.2021 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5172 3.3753 1.5561 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2013 4.7534 2.1309 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3884 5.7128 2.1470 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8850 7.0517 2.2722 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8435 7.5431 3.6137 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6432 8.4918 3.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1798 8.2763 3.9249 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2095 8.8310 5.3600 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6899 7.6718 6.2183 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6590 6.9852 5.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5017 6.1870 5.6901 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4996 7.4270 3.8409 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7179 8.3179 3.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4841 6.1812 2.9366 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4776 6.4674 1.4236 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2736 5.6860 0.8965 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2935 5.4187 3.2067 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3643 2.1486 -0.4991 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8309 0.9133 -4.4475 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9435 -0.2140 -3.9037 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0872 0.2953 -2.8609 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0708 0.9553 -3.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2332 -2.5210 -3.3526 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4159 -2.6199 -2.5515 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5987 -2.2275 -3.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3591 -5.5938 0.5261 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6513 -6.8701 1.1080 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7229 -7.0519 2.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1270 -6.9504 1.5214 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4485 -8.2571 2.0057 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3511 -6.6512 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3366 -5.6496 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2376 -7.4404 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9677 -7.4475 -0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8149 -4.4814 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1840 -5.0966 -1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9151 -6.1286 -1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7373 -4.7330 -2.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3421 -5.5471 -1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0115 -4.0498 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8415 -4.3849 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0414 -4.8849 -2.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0042 -2.0587 -1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9993 -1.2086 -2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8723 -1.8057 -5.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2851 -2.3618 -2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5086 -3.5832 -3.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9288 -2.6833 -4.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8272 1.6950 -4.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2851 2.8530 -2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6853 3.2503 -2.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0890 2.4249 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1889 4.8588 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5748 5.0596 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2541 3.3593 2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5720 3.9424 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7548 2.4457 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5716 4.1148 -0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5762 2.8251 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1175 2.7965 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8037 4.6313 3.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3893 5.1974 1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6430 6.7337 4.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4252 8.8490 4.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8050 9.3563 2.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2522 7.9818 3.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2592 9.1077 3.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9279 9.6582 5.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2552 9.2235 5.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8785 6.9821 6.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1891 8.0213 7.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8866 9.0737 4.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5988 8.8452 2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6348 7.7197 3.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3343 5.5323 3.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4271 6.2037 0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3268 7.5352 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7944 6.2689 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3759 1.6831 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9423 1.4400 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3685 1.8918 -4.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9429 0.7673 -5.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3082 -0.5959 -4.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8046 1.8753 -3.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6401 0.2997 -4.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7021 1.2185 -2.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3608 -1.8925 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6886 -2.9057 -4.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4543 -1.2237 -3.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5410 -2.2370 -2.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4156 -7.6581 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8912 -6.2696 3.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8614 -8.0279 2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6772 -6.9639 1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3326 -6.2411 2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4132 -8.2393 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
36 31 1 0 0 0 0
53 54 1 0 0 0 0
3 2 1 0 0 0 0
11 10 1 0 0 0 0
10 8 1 0 0 0 0
8 7 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 36 1 0 0 0 0
20 19 1 0 0 0 0
7 48 1 0 0 0 0
48 47 1 0 0 0 0
47 11 1 0 0 0 0
20 21 1 0 0 0 0
19 42 1 0 0 0 0
42 24 1 0 0 0 0
22 21 1 0 0 0 0
22 24 1 0 0 0 0
7 6 1 0 0 0 0
8 9 1 0 0 0 0
22 40 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
40 27 1 0 0 0 0
2 1 1 0 0 0 0
5 4 1 0 0 0 0
4 3 1 0 0 0 0
3 53 1 0 0 0 0
27 41 1 0 0 0 0
41 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
38 36 1 0 0 0 0
53 51 1 0 0 0 0
31 29 1 0 0 0 0
51 50 1 0 0 0 0
27 28 1 1 0 0 0
29 28 1 0 0 0 0
50 5 1 0 0 0 0
29 30 1 0 0 0 0
17 43 1 0 0 0 0
34 35 2 0 0 0 0
43 44 1 0 0 0 0
38 99 1 6 0 0 0
44 13 1 0 0 0 0
29 87 1 1 0 0 0
13 14 1 0 0 0 0
22 23 1 1 0 0 0
19 18 1 0 0 0 0
14 16 1 0 0 0 0
24 82 1 6 0 0 0
16 17 1 0 0 0 0
40102 1 6 0 0 0
31 91 1 6 0 0 0
13 12 1 0 0 0 0
36 37 1 6 0 0 0
51 52 1 0 0 0 0
5 6 1 0 0 0 0
11 12 1 0 0 0 0
48 49 1 0 0 0 0
17 18 1 0 0 0 0
14 15 1 0 0 0 0
5 61 1 6 0 0 0
53119 1 1 0 0 0
54120 1 0 0 0 0
3 58 1 6 0 0 0
4 59 1 0 0 0 0
4 60 1 0 0 0 0
52116 1 0 0 0 0
52117 1 0 0 0 0
52118 1 0 0 0 0
51115 1 6 0 0 0
1 55 1 0 0 0 0
1 56 1 0 0 0 0
1 57 1 0 0 0 0
11 67 1 1 0 0 0
7 62 1 6 0 0 0
8 63 1 1 0 0 0
9 64 1 0 0 0 0
10 65 1 0 0 0 0
10 66 1 0 0 0 0
49112 1 0 0 0 0
49113 1 0 0 0 0
49114 1 0 0 0 0
48111 1 1 0 0 0
17 73 1 6 0 0 0
13 68 1 1 0 0 0
44107 1 6 0 0 0
43105 1 0 0 0 0
43106 1 0 0 0 0
15 70 1 0 0 0 0
15 71 1 0 0 0 0
15 72 1 0 0 0 0
14 69 1 6 0 0 0
46108 1 0 0 0 0
46109 1 0 0 0 0
46110 1 0 0 0 0
32 92 1 0 0 0 0
32 93 1 0 0 0 0
33 94 1 0 0 0 0
33 95 1 0 0 0 0
20 75 1 0 0 0 0
20 76 1 0 0 0 0
19 74 1 6 0 0 0
42103 1 0 0 0 0
42104 1 0 0 0 0
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21 78 1 0 0 0 0
25 83 1 0 0 0 0
25 84 1 0 0 0 0
26 85 1 0 0 0 0
26 86 1 0 0 0 0
39100 1 0 0 0 0
39101 1 0 0 0 0
30 88 1 0 0 0 0
30 89 1 0 0 0 0
30 90 1 0 0 0 0
23 79 1 0 0 0 0
23 80 1 0 0 0 0
23 81 1 0 0 0 0
37 96 1 0 0 0 0
37 97 1 0 0 0 0
37 98 1 0 0 0 0
M END
3D MOL for NP0039044 (tuberoside M1)
RDKit 3D
120127 0 0 0 0 0 0 0 0999 V2000
8.3685 -6.5783 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3826 -6.5739 0.8184 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0341 -6.6257 0.3224 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6020 -5.3114 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1155 -5.3502 -0.6557 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7668 -4.0724 -1.1739 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5905 -4.0505 -1.9977 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3115 -4.4771 -1.2505 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2108 -3.7869 -0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0662 -4.1980 -2.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0528 -2.7587 -2.5828 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0869 -2.6411 -3.4341 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7781 -1.3832 -3.3273 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1026 -1.5141 -4.1104 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9991 -2.6054 -3.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8939 -0.3222 -4.1858 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2231 0.8816 -3.8218 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1934 0.9839 -2.4036 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9899 2.2996 -1.8906 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3202 3.0569 -1.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1989 4.3899 -1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5858 4.2540 0.3365 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5881 3.4621 1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2263 3.5048 0.2021 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5172 3.3753 1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2013 4.7534 2.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3884 5.7128 2.1470 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8850 7.0517 2.2722 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8435 7.5431 3.6137 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6432 8.4918 3.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1798 8.2763 3.9249 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2095 8.8310 5.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6899 7.6718 6.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6590 6.9852 5.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5017 6.1870 5.6901 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4996 7.4270 3.8409 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7179 8.3179 3.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4841 6.1812 2.9366 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4776 6.4674 1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2736 5.6860 0.8965 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2935 5.4187 3.2067 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3643 2.1486 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8309 0.9133 -4.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9435 -0.2140 -3.9037 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0872 0.2953 -2.8609 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0708 0.9553 -3.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2332 -2.5210 -3.3526 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4159 -2.6199 -2.5515 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5987 -2.2275 -3.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3591 -5.5938 0.5261 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6513 -6.8701 1.1080 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7229 -7.0519 2.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1270 -6.9504 1.5214 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4485 -8.2571 2.0057 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3511 -6.6512 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3366 -5.6496 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2376 -7.4404 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9677 -7.4475 -0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8149 -4.4814 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1840 -5.0966 -1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9151 -6.1286 -1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7373 -4.7330 -2.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3421 -5.5471 -1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0115 -4.0498 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8415 -4.3849 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0414 -4.8849 -2.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0042 -2.0587 -1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9993 -1.2086 -2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8723 -1.8057 -5.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2851 -2.3618 -2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5086 -3.5832 -3.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9288 -2.6833 -4.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8272 1.6950 -4.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2851 2.8530 -2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6853 3.2503 -2.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0890 2.4249 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1889 4.8588 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5748 5.0596 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2541 3.3593 2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5720 3.9424 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7548 2.4457 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5716 4.1148 -0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5762 2.8251 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1175 2.7965 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8037 4.6313 3.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3893 5.1974 1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6430 6.7337 4.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4252 8.8490 4.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8050 9.3563 2.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2522 7.9818 3.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2592 9.1077 3.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9279 9.6582 5.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2552 9.2235 5.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8785 6.9821 6.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1891 8.0213 7.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8866 9.0737 4.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5988 8.8452 2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6348 7.7197 3.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3343 5.5323 3.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4271 6.2037 0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3268 7.5352 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7944 6.2689 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3759 1.6831 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9423 1.4400 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3685 1.8918 -4.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9429 0.7673 -5.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3082 -0.5959 -4.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8046 1.8753 -3.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6401 0.2997 -4.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7021 1.2185 -2.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3608 -1.8925 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6886 -2.9057 -4.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4543 -1.2237 -3.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5410 -2.2370 -2.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4156 -7.6581 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8912 -6.2696 3.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8614 -8.0279 2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6772 -6.9639 1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3326 -6.2411 2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4132 -8.2393 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
44 45 1 0
45 46 1 0
36 31 1 0
53 54 1 0
3 2 1 0
11 10 1 0
10 8 1 0
8 7 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 36 1 0
20 19 1 0
7 48 1 0
48 47 1 0
47 11 1 0
20 21 1 0
19 42 1 0
42 24 1 0
22 21 1 0
22 24 1 0
7 6 1 0
8 9 1 0
22 40 1 0
24 25 1 0
25 26 1 0
26 27 1 0
40 27 1 0
2 1 1 0
5 4 1 0
4 3 1 0
3 53 1 0
27 41 1 0
41 38 1 0
38 39 1 0
39 40 1 0
38 36 1 0
53 51 1 0
31 29 1 0
51 50 1 0
27 28 1 1
29 28 1 0
50 5 1 0
29 30 1 0
17 43 1 0
34 35 2 0
43 44 1 0
38 99 1 6
44 13 1 0
29 87 1 1
13 14 1 0
22 23 1 1
19 18 1 0
14 16 1 0
24 82 1 6
16 17 1 0
40102 1 6
31 91 1 6
13 12 1 0
36 37 1 6
51 52 1 0
5 6 1 0
11 12 1 0
48 49 1 0
17 18 1 0
14 15 1 0
5 61 1 6
53119 1 1
54120 1 0
3 58 1 6
4 59 1 0
4 60 1 0
52116 1 0
52117 1 0
52118 1 0
51115 1 6
1 55 1 0
1 56 1 0
1 57 1 0
11 67 1 1
7 62 1 6
8 63 1 1
9 64 1 0
10 65 1 0
10 66 1 0
49112 1 0
49113 1 0
49114 1 0
48111 1 1
17 73 1 6
13 68 1 1
44107 1 6
43105 1 0
43106 1 0
15 70 1 0
15 71 1 0
15 72 1 0
14 69 1 6
46108 1 0
46109 1 0
46110 1 0
32 92 1 0
32 93 1 0
33 94 1 0
33 95 1 0
20 75 1 0
20 76 1 0
19 74 1 6
42103 1 0
42104 1 0
21 77 1 0
21 78 1 0
25 83 1 0
25 84 1 0
26 85 1 0
26 86 1 0
39100 1 0
39101 1 0
30 88 1 0
30 89 1 0
30 90 1 0
23 79 1 0
23 80 1 0
23 81 1 0
37 96 1 0
37 97 1 0
37 98 1 0
M END
3D SDF for NP0039044 (tuberoside M1)
Mrv1652306202123353D
120127 0 0 0 0 999 V2000
8.3685 -6.5783 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3826 -6.5739 0.8184 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0341 -6.6257 0.3224 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6020 -5.3114 -0.3170 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1155 -5.3502 -0.6557 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7668 -4.0724 -1.1739 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5905 -4.0505 -1.9977 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3115 -4.4771 -1.2505 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2108 -3.7869 -0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0662 -4.1980 -2.0764 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0528 -2.7587 -2.5828 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0869 -2.6411 -3.4341 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7781 -1.3832 -3.3273 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1026 -1.5141 -4.1104 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9991 -2.6054 -3.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8939 -0.3222 -4.1858 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2231 0.8816 -3.8218 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1934 0.9839 -2.4036 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9899 2.2996 -1.8906 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3202 3.0569 -1.8290 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1989 4.3899 -1.0863 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5858 4.2540 0.3365 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5881 3.4621 1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2263 3.5048 0.2021 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5172 3.3753 1.5561 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2013 4.7534 2.1309 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3884 5.7128 2.1470 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8850 7.0517 2.2722 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8435 7.5431 3.6137 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6432 8.4918 3.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1798 8.2763 3.9249 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2095 8.8310 5.3600 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6899 7.6718 6.2183 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6590 6.9852 5.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5017 6.1870 5.6901 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4996 7.4270 3.8409 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7179 8.3179 3.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4841 6.1812 2.9366 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4776 6.4674 1.4236 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2736 5.6860 0.8965 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2935 5.4187 3.2067 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3643 2.1486 -0.4991 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8309 0.9133 -4.4475 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9435 -0.2140 -3.9037 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0872 0.2953 -2.8609 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0708 0.9553 -3.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2332 -2.5210 -3.3526 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4159 -2.6199 -2.5515 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5987 -2.2275 -3.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3591 -5.5938 0.5261 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6513 -6.8701 1.1080 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7229 -7.0519 2.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1270 -6.9504 1.5214 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4485 -8.2571 2.0057 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3511 -6.6512 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3366 -5.6496 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2376 -7.4404 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9677 -7.4475 -0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8149 -4.4814 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1840 -5.0966 -1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9151 -6.1286 -1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7373 -4.7330 -2.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3421 -5.5471 -1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0115 -4.0498 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8415 -4.3849 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0414 -4.8849 -2.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0042 -2.0587 -1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9993 -1.2086 -2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8723 -1.8057 -5.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2851 -2.3618 -2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5086 -3.5832 -3.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9288 -2.6833 -4.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8272 1.6950 -4.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2851 2.8530 -2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6853 3.2503 -2.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0890 2.4249 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1889 4.8588 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5748 5.0596 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2541 3.3593 2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5720 3.9424 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7548 2.4457 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5716 4.1148 -0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5762 2.8251 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1175 2.7965 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8037 4.6313 3.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3893 5.1974 1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6430 6.7337 4.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4252 8.8490 4.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8050 9.3563 2.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2522 7.9818 3.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2592 9.1077 3.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9279 9.6582 5.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2552 9.2235 5.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8785 6.9821 6.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1891 8.0213 7.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8866 9.0737 4.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5988 8.8452 2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6348 7.7197 3.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3343 5.5323 3.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4271 6.2037 0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3268 7.5352 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7944 6.2689 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3759 1.6831 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9423 1.4400 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3685 1.8918 -4.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9429 0.7673 -5.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3082 -0.5959 -4.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8046 1.8753 -3.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6401 0.2997 -4.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7021 1.2185 -2.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3608 -1.8925 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6886 -2.9057 -4.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4543 -1.2237 -3.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5410 -2.2370 -2.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4156 -7.6581 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8912 -6.2696 3.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8614 -8.0279 2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6772 -6.9639 1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3326 -6.2411 2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4132 -8.2393 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
36 31 1 0 0 0 0
53 54 1 0 0 0 0
3 2 1 0 0 0 0
11 10 1 0 0 0 0
10 8 1 0 0 0 0
8 7 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 36 1 0 0 0 0
20 19 1 0 0 0 0
7 48 1 0 0 0 0
48 47 1 0 0 0 0
47 11 1 0 0 0 0
20 21 1 0 0 0 0
19 42 1 0 0 0 0
42 24 1 0 0 0 0
22 21 1 0 0 0 0
22 24 1 0 0 0 0
7 6 1 0 0 0 0
8 9 1 0 0 0 0
22 40 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
40 27 1 0 0 0 0
2 1 1 0 0 0 0
5 4 1 0 0 0 0
4 3 1 0 0 0 0
3 53 1 0 0 0 0
27 41 1 0 0 0 0
41 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
38 36 1 0 0 0 0
53 51 1 0 0 0 0
31 29 1 0 0 0 0
51 50 1 0 0 0 0
27 28 1 1 0 0 0
29 28 1 0 0 0 0
50 5 1 0 0 0 0
29 30 1 0 0 0 0
17 43 1 0 0 0 0
34 35 2 0 0 0 0
43 44 1 0 0 0 0
38 99 1 6 0 0 0
44 13 1 0 0 0 0
29 87 1 1 0 0 0
13 14 1 0 0 0 0
22 23 1 1 0 0 0
19 18 1 0 0 0 0
14 16 1 0 0 0 0
24 82 1 6 0 0 0
16 17 1 0 0 0 0
40102 1 6 0 0 0
31 91 1 6 0 0 0
13 12 1 0 0 0 0
36 37 1 6 0 0 0
51 52 1 0 0 0 0
5 6 1 0 0 0 0
11 12 1 0 0 0 0
48 49 1 0 0 0 0
17 18 1 0 0 0 0
14 15 1 0 0 0 0
5 61 1 6 0 0 0
53119 1 1 0 0 0
54120 1 0 0 0 0
3 58 1 6 0 0 0
4 59 1 0 0 0 0
4 60 1 0 0 0 0
52116 1 0 0 0 0
52117 1 0 0 0 0
52118 1 0 0 0 0
51115 1 6 0 0 0
1 55 1 0 0 0 0
1 56 1 0 0 0 0
1 57 1 0 0 0 0
11 67 1 1 0 0 0
7 62 1 6 0 0 0
8 63 1 1 0 0 0
9 64 1 0 0 0 0
10 65 1 0 0 0 0
10 66 1 0 0 0 0
49112 1 0 0 0 0
49113 1 0 0 0 0
49114 1 0 0 0 0
48111 1 1 0 0 0
17 73 1 6 0 0 0
13 68 1 1 0 0 0
44107 1 6 0 0 0
43105 1 0 0 0 0
43106 1 0 0 0 0
15 70 1 0 0 0 0
15 71 1 0 0 0 0
15 72 1 0 0 0 0
14 69 1 6 0 0 0
46108 1 0 0 0 0
46109 1 0 0 0 0
46110 1 0 0 0 0
32 92 1 0 0 0 0
32 93 1 0 0 0 0
33 94 1 0 0 0 0
33 95 1 0 0 0 0
20 75 1 0 0 0 0
20 76 1 0 0 0 0
19 74 1 6 0 0 0
42103 1 0 0 0 0
42104 1 0 0 0 0
21 77 1 0 0 0 0
21 78 1 0 0 0 0
25 83 1 0 0 0 0
25 84 1 0 0 0 0
26 85 1 0 0 0 0
26 86 1 0 0 0 0
39100 1 0 0 0 0
39101 1 0 0 0 0
30 88 1 0 0 0 0
30 89 1 0 0 0 0
30 90 1 0 0 0 0
23 79 1 0 0 0 0
23 80 1 0 0 0 0
23 81 1 0 0 0 0
37 96 1 0 0 0 0
37 97 1 0 0 0 0
37 98 1 0 0 0 0
M END
> <DATABASE_ID>
NP0039044
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C([H])([H])[C@@]6([H])O[C@@]5(O[C@@]([H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])C(=O)[C@]65C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])C3([H])[H])C([H])([H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C41H66O13/c1-20-26-9-10-31(43)40(26,6)32-19-30-39(5)13-12-25(15-24(39)11-14-41(30,53-20)54-32)50-34-18-29(46-8)38(23(4)49-34)52-33-16-27(42)37(22(3)48-33)51-35-17-28(45-7)36(44)21(2)47-35/h20-30,32-38,42,44H,9-19H2,1-8H3/t20-,21+,22+,23+,24-,25-,26-,27-,28+,29+,30+,32+,33-,34-,35-,36+,37+,38+,39-,40+,41-/m0/s1
> <INCHI_KEY>
GGLZZMKDIUHQKZ-XJQBVNEISA-N
> <FORMULA>
C41H66O13
> <MOLECULAR_WEIGHT>
766.966
> <EXACT_MASS>
766.450342185
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
120
> <JCHEM_AVERAGE_POLARIZABILITY>
85.02881013749919
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,4S,6S,9S,10R,12R,13S,17R,18S)-6-{[(2R,4R,5R,6R)-5-{[(2S,4S,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.0^{1,10}.0^{4,9}.0^{13,17}]icosan-14-one
> <ALOGPS_LOGP>
2.59
> <JCHEM_LOGP>
4.958464010333337
> <ALOGPS_LOGS>
-5.15
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.020939788391352
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.141287361746379
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2593455675883147
> <JCHEM_POLAR_SURFACE_AREA>
149.83
> <JCHEM_REFRACTIVITY>
191.83479999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.47e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,6S,9S,10R,12R,13S,17R,18S)-6-{[(2R,4R,5R,6R)-5-{[(2S,4S,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.0^{1,10}.0^{4,9}.0^{13,17}]icosan-14-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0039044 (tuberoside M1)
RDKit 3D
120127 0 0 0 0 0 0 0 0999 V2000
8.3685 -6.5783 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3826 -6.5739 0.8184 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0341 -6.6257 0.3224 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6020 -5.3114 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1155 -5.3502 -0.6557 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7668 -4.0724 -1.1739 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5905 -4.0505 -1.9977 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3115 -4.4771 -1.2505 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2108 -3.7869 -0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0662 -4.1980 -2.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0528 -2.7587 -2.5828 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0869 -2.6411 -3.4341 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.6513 -6.8701 1.1080 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.2541 3.3593 2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5720 3.9424 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7548 2.4457 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5762 2.8251 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1175 2.7965 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8037 4.6313 3.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3893 5.1974 1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6430 6.7337 4.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2522 7.9818 3.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9429 0.7673 -5.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8046 1.8753 -3.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7021 1.2185 -2.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.6886 -2.9057 -4.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4543 -1.2237 -3.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5410 -2.2370 -2.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4156 -7.6581 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8912 -6.2696 3.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8614 -8.0279 2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6772 -6.9639 1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3326 -6.2411 2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4132 -8.2393 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
44 45 1 0
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37 97 1 0
37 98 1 0
M END
PDB for NP0039044 (tuberoside M1)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 8.368 -6.578 -0.206 0.00 0.00 C+0 HETATM 2 O UNK 0 7.383 -6.574 0.818 0.00 0.00 O+0 HETATM 3 C UNK 0 6.034 -6.626 0.322 0.00 0.00 C+0 HETATM 4 C UNK 0 5.602 -5.311 -0.317 0.00 0.00 C+0 HETATM 5 C UNK 0 4.115 -5.350 -0.656 0.00 0.00 C+0 HETATM 6 O UNK 0 3.767 -4.072 -1.174 0.00 0.00 O+0 HETATM 7 C UNK 0 2.591 -4.051 -1.998 0.00 0.00 C+0 HETATM 8 C UNK 0 1.312 -4.477 -1.250 0.00 0.00 C+0 HETATM 9 O UNK 0 1.211 -3.787 -0.003 0.00 0.00 O+0 HETATM 10 C UNK 0 0.066 -4.198 -2.076 0.00 0.00 C+0 HETATM 11 C UNK 0 0.053 -2.759 -2.583 0.00 0.00 C+0 HETATM 12 O UNK 0 -1.087 -2.641 -3.434 0.00 0.00 O+0 HETATM 13 C UNK 0 -1.778 -1.383 -3.327 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.103 -1.514 -4.110 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.999 -2.605 -3.528 0.00 0.00 C+0 HETATM 16 O UNK 0 -3.894 -0.322 -4.186 0.00 0.00 O+0 HETATM 17 C UNK 0 -3.223 0.882 -3.822 0.00 0.00 C+0 HETATM 18 O UNK 0 -3.193 0.984 -2.404 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.990 2.300 -1.891 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.320 3.057 -1.829 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.199 4.390 -1.086 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.586 4.254 0.337 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.588 3.462 1.217 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.226 3.505 0.202 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.517 3.375 1.556 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.201 4.753 2.131 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.388 5.713 2.147 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.885 7.052 2.272 0.00 0.00 O+0 HETATM 29 C UNK 0 -1.843 7.543 3.614 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.643 8.492 3.650 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.180 8.276 3.925 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.209 8.831 5.360 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.690 7.672 6.218 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.659 6.985 5.295 0.00 0.00 C+0 HETATM 35 O UNK 0 -5.502 6.187 5.690 0.00 0.00 O+0 HETATM 36 C UNK 0 -4.500 7.427 3.841 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.718 8.318 3.527 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.484 6.181 2.937 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.478 6.467 1.424 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.274 5.686 0.897 0.00 0.00 C+0 HETATM 41 O UNK 0 -3.293 5.419 3.207 0.00 0.00 O+0 HETATM 42 C UNK 0 -2.364 2.149 -0.499 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.831 0.913 -4.447 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.944 -0.214 -3.904 0.00 0.00 C+0 HETATM 45 O UNK 0 -0.087 0.295 -2.861 0.00 0.00 O+0 HETATM 46 C UNK 0 1.071 0.955 -3.355 0.00 0.00 C+0 HETATM 47 O UNK 0 1.233 -2.521 -3.353 0.00 0.00 O+0 HETATM 48 C UNK 0 2.416 -2.620 -2.551 0.00 0.00 C+0 HETATM 49 C UNK 0 3.599 -2.228 -3.435 0.00 0.00 C+0 HETATM 50 O UNK 0 3.359 -5.594 0.526 0.00 0.00 O+0 HETATM 51 C UNK 0 3.651 -6.870 1.108 0.00 0.00 C+0 HETATM 52 C UNK 0 2.723 -7.052 2.304 0.00 0.00 C+0 HETATM 53 C UNK 0 5.127 -6.950 1.521 0.00 0.00 C+0 HETATM 54 O UNK 0 5.449 -8.257 2.006 0.00 0.00 O+0 HETATM 55 H UNK 0 9.351 -6.651 0.268 0.00 0.00 H+0 HETATM 56 H UNK 0 8.337 -5.650 -0.782 0.00 0.00 H+0 HETATM 57 H UNK 0 8.238 -7.440 -0.867 0.00 0.00 H+0 HETATM 58 H UNK 0 5.968 -7.447 -0.403 0.00 0.00 H+0 HETATM 59 H UNK 0 5.815 -4.481 0.370 0.00 0.00 H+0 HETATM 60 H UNK 0 6.184 -5.097 -1.220 0.00 0.00 H+0 HETATM 61 H UNK 0 3.915 -6.129 -1.404 0.00 0.00 H+0 HETATM 62 H UNK 0 2.737 -4.733 -2.846 0.00 0.00 H+0 HETATM 63 H UNK 0 1.342 -5.547 -1.018 0.00 0.00 H+0 HETATM 64 H UNK 0 2.011 -4.050 0.500 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.842 -4.385 -1.490 0.00 0.00 H+0 HETATM 66 H UNK 0 0.041 -4.885 -2.932 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.004 -2.059 -1.740 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.999 -1.209 -2.266 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.872 -1.806 -5.144 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.285 -2.362 -2.499 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.509 -3.583 -3.533 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.929 -2.683 -4.102 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.827 1.695 -4.236 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.285 2.853 -2.522 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.685 3.250 -2.845 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.089 2.425 -1.369 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.189 4.859 -1.033 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.575 5.060 -1.693 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.254 3.359 2.252 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.572 3.942 1.233 0.00 0.00 H+0 HETATM 81 H UNK 0 -4.755 2.446 0.850 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.572 4.115 -0.440 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.576 2.825 1.433 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.118 2.797 2.266 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.804 4.631 3.146 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.389 5.197 1.540 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.643 6.734 4.326 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.425 8.849 4.659 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.805 9.356 2.996 0.00 0.00 H+0 HETATM 90 H UNK 0 0.252 7.982 3.276 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.259 9.108 3.211 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.928 9.658 5.421 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.255 9.223 5.716 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.878 6.982 6.465 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.189 8.021 7.125 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.887 9.074 4.302 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.599 8.845 2.576 0.00 0.00 H+0 HETATM 98 H UNK 0 -6.635 7.720 3.468 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.334 5.532 3.178 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.427 6.204 0.949 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.327 7.535 1.225 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.794 6.269 0.098 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.376 1.683 -0.609 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.942 1.440 0.106 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.369 1.892 -4.295 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.943 0.767 -5.530 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.308 -0.596 -4.713 0.00 0.00 H+0 HETATM 108 H UNK 0 0.805 1.875 -3.881 0.00 0.00 H+0 HETATM 109 H UNK 0 1.640 0.300 -4.018 0.00 0.00 H+0 HETATM 110 H UNK 0 1.702 1.218 -2.502 0.00 0.00 H+0 HETATM 111 H UNK 0 2.361 -1.893 -1.731 0.00 0.00 H+0 HETATM 112 H UNK 0 3.689 -2.906 -4.291 0.00 0.00 H+0 HETATM 113 H UNK 0 3.454 -1.224 -3.847 0.00 0.00 H+0 HETATM 114 H UNK 0 4.541 -2.237 -2.879 0.00 0.00 H+0 HETATM 115 H UNK 0 3.416 -7.658 0.381 0.00 0.00 H+0 HETATM 116 H UNK 0 2.891 -6.270 3.052 0.00 0.00 H+0 HETATM 117 H UNK 0 2.861 -8.028 2.778 0.00 0.00 H+0 HETATM 118 H UNK 0 1.677 -6.964 1.989 0.00 0.00 H+0 HETATM 119 H UNK 0 5.333 -6.241 2.333 0.00 0.00 H+0 HETATM 120 H UNK 0 6.413 -8.239 2.164 0.00 0.00 H+0 CONECT 1 2 55 56 57 CONECT 2 3 1 CONECT 3 2 4 53 58 CONECT 4 5 3 59 60 CONECT 5 4 50 6 61 CONECT 6 7 5 CONECT 7 8 48 6 62 CONECT 8 10 7 9 63 CONECT 9 8 64 CONECT 10 11 8 65 66 CONECT 11 10 47 12 67 CONECT 12 13 11 CONECT 13 44 14 12 68 CONECT 14 13 16 15 69 CONECT 15 14 70 71 72 CONECT 16 14 17 CONECT 17 43 16 18 73 CONECT 18 19 17 CONECT 19 20 42 18 74 CONECT 20 19 21 75 76 CONECT 21 20 22 77 78 CONECT 22 21 24 40 23 CONECT 23 22 79 80 81 CONECT 24 42 22 25 82 CONECT 25 24 26 83 84 CONECT 26 25 27 85 86 CONECT 27 26 40 41 28 CONECT 28 27 29 CONECT 29 31 28 30 87 CONECT 30 29 88 89 90 CONECT 31 36 32 29 91 CONECT 32 31 33 92 93 CONECT 33 32 34 94 95 CONECT 34 33 36 35 CONECT 35 34 CONECT 36 31 34 38 37 CONECT 37 36 96 97 98 CONECT 38 41 39 36 99 CONECT 39 38 40 100 101 CONECT 40 22 27 39 102 CONECT 41 27 38 CONECT 42 19 24 103 104 CONECT 43 17 44 105 106 CONECT 44 45 43 13 107 CONECT 45 44 46 CONECT 46 45 108 109 110 CONECT 47 48 11 CONECT 48 7 47 49 111 CONECT 49 48 112 113 114 CONECT 50 51 5 CONECT 51 53 50 52 115 CONECT 52 51 116 117 118 CONECT 53 54 3 51 119 CONECT 54 53 120 CONECT 55 1 CONECT 56 1 CONECT 57 1 CONECT 58 3 CONECT 59 4 CONECT 60 4 CONECT 61 5 CONECT 62 7 CONECT 63 8 CONECT 64 9 CONECT 65 10 CONECT 66 10 CONECT 67 11 CONECT 68 13 CONECT 69 14 CONECT 70 15 CONECT 71 15 CONECT 72 15 CONECT 73 17 CONECT 74 19 CONECT 75 20 CONECT 76 20 CONECT 77 21 CONECT 78 21 CONECT 79 23 CONECT 80 23 CONECT 81 23 CONECT 82 24 CONECT 83 25 CONECT 84 25 CONECT 85 26 CONECT 86 26 CONECT 87 29 CONECT 88 30 CONECT 89 30 CONECT 90 30 CONECT 91 31 CONECT 92 32 CONECT 93 32 CONECT 94 33 CONECT 95 33 CONECT 96 37 CONECT 97 37 CONECT 98 37 CONECT 99 38 CONECT 100 39 CONECT 101 39 CONECT 102 40 CONECT 103 42 CONECT 104 42 CONECT 105 43 CONECT 106 43 CONECT 107 44 CONECT 108 46 CONECT 109 46 CONECT 110 46 CONECT 111 48 CONECT 112 49 CONECT 113 49 CONECT 114 49 CONECT 115 51 CONECT 116 52 CONECT 117 52 CONECT 118 52 CONECT 119 53 CONECT 120 54 MASTER 0 0 0 0 0 0 0 0 120 0 254 0 END SMILES for NP0039044 (tuberoside M1)[H]O[C@@]1([H])C([H])([H])[C@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C([H])([H])[C@@]6([H])O[C@@]5(O[C@@]([H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])C(=O)[C@]65C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])C3([H])[H])C([H])([H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C1([H])[H] INCHI for NP0039044 (tuberoside M1)InChI=1S/C41H66O13/c1-20-26-9-10-31(43)40(26,6)32-19-30-39(5)13-12-25(15-24(39)11-14-41(30,53-20)54-32)50-34-18-29(46-8)38(23(4)49-34)52-33-16-27(42)37(22(3)48-33)51-35-17-28(45-7)36(44)21(2)47-35/h20-30,32-38,42,44H,9-19H2,1-8H3/t20-,21+,22+,23+,24-,25-,26-,27-,28+,29+,30+,32+,33-,34-,35-,36+,37+,38+,39-,40+,41-/m0/s1 3D Structure for NP0039044 (tuberoside M1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C41H66O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 766.9660 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 766.45034 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,4S,6S,9S,10R,12R,13S,17R,18S)-6-{[(2R,4R,5R,6R)-5-{[(2S,4S,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.0^{1,10}.0^{4,9}.0^{13,17}]icosan-14-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,4S,6S,9S,10R,12R,13S,17R,18S)-6-{[(2R,4R,5R,6R)-5-{[(2S,4S,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.0^{1,10}.0^{4,9}.0^{13,17}]icosan-14-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@@]1([H])C([H])([H])[C@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C([H])([H])[C@@]6([H])O[C@@]5(O[C@@]([H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])C(=O)[C@]65C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])C3([H])[H])C([H])([H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C1([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C41H66O13/c1-20-26-9-10-31(43)40(26,6)32-19-30-39(5)13-12-25(15-24(39)11-14-41(30,53-20)54-32)50-34-18-29(46-8)38(23(4)49-34)52-33-16-27(42)37(22(3)48-33)51-35-17-28(45-7)36(44)21(2)47-35/h20-30,32-38,42,44H,9-19H2,1-8H3/t20-,21+,22+,23+,24-,25-,26-,27-,28+,29+,30+,32+,33-,34-,35-,36+,37+,38+,39-,40+,41-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GGLZZMKDIUHQKZ-XJQBVNEISA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligosaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 46177360 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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