Showing NP-Card for Telosmoside A2 (NP0025680)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:44:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:50:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0025680 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Telosmoside A2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Telosmoside A2 is found in Telosma procumben. It was first documented in 2001 (Huan, V. D., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0025680 (Telosmoside A2)
Mrv1652306192119443D
169176 0 0 0 0 999 V2000
5.3222 3.9137 2.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0870 2.6017 2.6180 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1655 2.4337 3.7022 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3003 3.4448 3.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7772 1.0379 3.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5306 0.6688 4.6408 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4143 0.2739 2.6847 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0836 -0.9986 2.5156 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4577 -0.7058 1.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2236 -1.9416 1.6155 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1053 -2.9724 1.1110 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6584 -1.2143 0.3677 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2626 -1.7899 0.1055 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1461 -3.0338 0.9969 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8504 -4.0918 0.3138 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6932 -3.5066 1.2761 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9158 -3.8082 -0.0241 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4718 -4.2365 0.2225 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7371 -3.1989 1.0711 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7568 -3.5273 1.1901 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.6593 2.7602 -2.1385 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6856 2.8711 -1.6602 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6224 2.3650 -2.6062 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9800 2.4608 -2.1405 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9312 2.0339 -3.2695 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8198 0.6453 -3.5753 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1609 1.6144 -0.8755 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4933 1.7246 -0.3722 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1737 2.0769 0.1971 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2950 1.2051 1.3317 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7481 2.0658 -0.3469 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1342 2.6090 0.6464 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9055 2.0941 -4.4475 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4444 2.4512 -5.7663 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9738 2.4220 -5.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3339 1.5378 -4.6084 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.2912 -0.0685 -2.7552 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8121 -1.2728 -3.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0252 -0.5834 -1.6381 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3774 0.4522 2.1173 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4049 1.4803 3.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6089 -0.6636 2.6015 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8663 -2.1483 3.3019 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6345 -1.8697 3.2011 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4264 -2.9817 2.4534 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4008 -4.2651 3.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9095 -2.5161 2.1788 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7078 -2.2306 3.4571 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1232 -1.6897 3.1877 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7807 -1.5770 4.4748 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4576 -0.5184 5.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1259 -0.6463 6.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7108 0.3977 4.9501 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9619 -2.6398 2.2754 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3899 -3.8929 3.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8778 4.0337 3.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5129 3.9330 1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9686 4.7732 2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5379 2.5264 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3605 1.7845 2.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6877 2.5805 4.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0796 3.2869 4.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9419 4.4720 3.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.5152 -1.0340 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7800 -4.4651 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9079 -2.9208 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9697 -4.3483 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4472 -5.2234 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7965 -2.2464 0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1993 -3.6326 0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9196 -4.4968 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4568 -1.5068 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6699 -1.5795 0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1806 -3.1160 2.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1214 -1.0654 3.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2710 5.5362 -4.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8777 3.9351 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1980 3.5156 -1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6868 2.5806 -4.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9741 2.2499 -3.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3900 0.1719 -2.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9799 0.5530 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4447 1.3925 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4423 3.0765 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5598 1.4545 1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4245 1.0309 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0210 2.6188 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2708 1.2785 -4.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4329 3.1858 -5.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2310 2.6400 -6.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3641 1.4314 -5.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8113 1.9454 -5.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7995 0.0015 -5.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0202 -1.7347 4.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3922 -4.6712 3.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1735 -1.4983 4.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.0420 -0.6991 2.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1573 -0.9869 6.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1513 0.3330 7.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5684 -1.3497 7.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.8905 -4.6508 2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0025680 (Telosmoside A2)
RDKit 3D
169176 0 0 0 0 0 0 0 0999 V2000
5.3222 3.9137 2.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0870 2.6017 2.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1655 2.4337 3.7022 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3003 3.4448 3.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7772 1.0379 3.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5306 0.6688 4.6408 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4143 0.2739 2.6847 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0836 -0.9986 2.5156 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4577 -0.7058 1.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2236 -1.9416 1.6155 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1053 -2.9724 1.1110 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6584 -1.2143 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2626 -1.7899 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1461 -3.0338 0.9969 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8504 -4.0918 0.3138 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6932 -3.5066 1.2761 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9158 -3.8082 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4718 -4.2365 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7371 -3.1989 1.0711 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7568 -3.5273 1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5012 -2.4195 1.9381 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8532 -2.8438 2.1289 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8004 -1.8269 1.7984 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2046 -2.3794 2.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0495 -2.6705 2.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8072 0.0388 1.6913 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.6224 2.3650 -2.6062 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9800 2.4608 -2.1405 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9312 2.0339 -3.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8198 0.6453 -3.5753 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1609 1.6144 -0.8755 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4933 1.7246 -0.3722 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1737 2.0769 0.1971 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2950 1.2051 1.3317 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7481 2.0658 -0.3469 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1342 2.6090 0.6464 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.4264 -2.9817 2.4534 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.1259 -0.6463 6.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7108 0.3977 4.9501 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9619 -2.6398 2.2754 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.8778 4.0337 3.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8777 3.9351 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1980 3.5156 -1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6868 2.5806 -4.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9741 2.2499 -3.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3900 0.1719 -2.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9799 0.5530 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4447 1.3925 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4423 3.0765 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5598 1.4545 1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4245 1.0309 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4329 3.1858 -5.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2310 2.6400 -6.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3641 1.4314 -5.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.5298 -4.3905 3.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
25 28 1 0
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62 64 1 0
64 23 1 0
28 29 1 0
41 42 1 0
54 55 1 0
57 58 1 0
55 56 1 0
46 47 1 0
52 43 1 0
52 50 1 0
50 48 1 0
48 45 1 0
45 44 1 0
44 43 1 0
76 71 1 0
71 70 1 0
65 21 1 0
76 14 1 0
65 66 1 0
67 68 1 1
21 20 1 0
14 13 1 0
13 12 1 0
10 76 1 0
67 69 1 0
19 18 1 0
18 17 1 0
17 16 1 0
69 16 1 0
20 19 1 0
67 66 1 0
14 15 1 6
67 19 1 0
69 70 1 0
16 14 1 0
10 12 1 0
32 35 1 0
35 59 1 0
59 61 1 0
8 7 1 0
8 10 1 0
61 30 1 0
8 9 1 0
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35 36 1 0
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3 2 1 0
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2 1 1 0
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3 4 1 0
21 22 1 0
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57 37 1 0
76 77 1 1
57 54 1 0
10 11 1 6
54 41 1 0
5 6 2 0
41 39 1 0
72 73 1 0
39 38 1 0
73 74 1 0
38 37 1 0
73 75 2 0
26 27 1 0
33 34 1 0
30 31 1 0
32 31 1 0
23 24 1 0
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37 36 1 0
39 40 1 0
30 29 1 0
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43128 1 1
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50135 1 1
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46130 1 0
46131 1 0
45129 1 1
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37122 1 1
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54139 1 1
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58144 1 0
40124 1 0
40125 1 0
40126 1 0
39123 1 1
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74164 1 0
74165 1 0
74166 1 0
27110 1 0
27111 1 0
27112 1 0
34118 1 0
34119 1 0
34120 1 0
M END
3D SDF for NP0025680 (Telosmoside A2)
Mrv1652306192119443D
169176 0 0 0 0 999 V2000
5.3222 3.9137 2.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0870 2.6017 2.6180 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1655 2.4337 3.7022 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3003 3.4448 3.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7772 1.0379 3.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5306 0.6688 4.6408 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4143 0.2739 2.6847 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0836 -0.9986 2.5156 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4577 -0.7058 1.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2236 -1.9416 1.6155 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1053 -2.9724 1.1110 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6584 -1.2143 0.3677 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2626 -1.7899 0.1055 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1461 -3.0338 0.9969 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8504 -4.0918 0.3138 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6932 -3.5066 1.2761 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9158 -3.8082 -0.0241 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4718 -4.2365 0.2225 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7371 -3.1989 1.0711 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7568 -3.5273 1.1901 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5012 -2.4195 1.9381 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8532 -2.8438 2.1289 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8004 -1.8269 1.7984 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2046 -2.3794 2.0541 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1848 -1.2605 2.4296 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5463 -1.6005 2.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8072 0.0388 1.6913 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.9359 0.1768 -0.4344 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.6699 2.0591 -1.5462 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6320 2.5073 -0.6466 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5005 1.3172 -3.5867 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1998 1.8841 -3.3840 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3506 3.2975 -3.2532 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6593 2.7602 -2.1385 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6856 2.8711 -1.6602 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6224 2.3650 -2.6062 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9800 2.4608 -2.1405 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9312 2.0339 -3.2695 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8198 0.6453 -3.5753 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1609 1.6144 -0.8755 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4933 1.7246 -0.3722 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1737 2.0769 0.1971 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2950 1.2051 1.3317 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7481 2.0658 -0.3469 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1342 2.6090 0.6464 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9055 2.0941 -4.4475 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4444 2.4512 -5.7663 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9738 2.4220 -5.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2912 -0.0685 -2.7552 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8121 -1.2728 -3.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0252 -0.5834 -1.6381 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3774 0.4522 2.1173 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4049 1.4803 3.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6089 -0.6636 2.6015 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8663 -2.1483 3.3019 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6345 -1.8697 3.2011 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4264 -2.9817 2.4534 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4008 -4.2651 3.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9095 -2.5161 2.1788 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7078 -2.2306 3.4571 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1232 -1.6897 3.1877 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7807 -1.5770 4.4748 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4576 -0.5184 5.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1259 -0.6463 6.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7108 0.3977 4.9501 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9619 -2.6398 2.2754 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3899 -3.8929 3.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8778 4.0337 3.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5129 3.9330 1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9686 4.7732 2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5379 2.5264 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3605 1.7845 2.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6877 2.5805 4.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0796 3.2869 4.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9419 4.4720 3.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7739 3.3518 2.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2432 -1.4825 3.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0590 -1.6136 1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0279 -0.0030 2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3497 -0.2363 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5414 -3.6284 0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5649 -0.1326 0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2990 -1.3754 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1489 -2.0205 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5152 -1.0340 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4215 -4.2484 -0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7800 -4.4651 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4091 -4.6053 -0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9079 -2.9208 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9697 -4.3483 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4472 -5.2234 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7965 -2.2464 0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1993 -3.6326 0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9196 -4.4968 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4568 -1.5068 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6699 -1.5795 0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5464 -2.9414 1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1806 -3.1160 2.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1214 -1.0654 3.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3951 0.2968 -1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7493 1.4617 -2.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1366 4.7697 -2.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5161 5.5875 -4.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2710 5.5362 -4.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5128 4.3018 -5.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0381 3.9792 -3.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8777 3.9351 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1980 3.5156 -1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6868 2.5806 -4.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9741 2.2499 -3.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3900 0.1719 -2.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9799 0.5530 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4447 1.3925 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4423 3.0765 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5598 1.4545 1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4245 1.0309 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0210 2.6188 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2708 1.2785 -4.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4329 3.1858 -5.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2310 2.6400 -6.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3641 1.4314 -5.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8113 1.9454 -5.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7995 0.0015 -5.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0022 0.4814 -3.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1071 -1.8747 -2.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3265 -0.9717 -4.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6553 -1.9275 -3.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8293 0.8782 1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3851 1.7499 3.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9292 2.3903 2.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8941 1.0759 4.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0563 -2.9920 3.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3588 -1.2916 3.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7743 -0.9113 2.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0202 -1.7347 4.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3922 -4.6712 3.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0146 -5.0682 2.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7680 -4.0646 4.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8324 -1.5639 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1735 -1.4983 4.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7766 -3.1264 4.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0420 -0.6991 2.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1573 -0.9869 6.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1513 0.3330 7.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5684 -1.3497 7.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0870 -3.6269 3.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8905 -4.6508 2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5298 -4.3905 3.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
25 28 1 0 0 0 0
28 62 1 0 0 0 0
62 64 1 0 0 0 0
64 23 1 0 0 0 0
28 29 1 0 0 0 0
41 42 1 0 0 0 0
54 55 1 0 0 0 0
57 58 1 0 0 0 0
55 56 1 0 0 0 0
46 47 1 0 0 0 0
52 43 1 0 0 0 0
52 50 1 0 0 0 0
50 48 1 0 0 0 0
48 45 1 0 0 0 0
45 44 1 0 0 0 0
44 43 1 0 0 0 0
76 71 1 0 0 0 0
71 70 1 0 0 0 0
65 21 1 0 0 0 0
76 14 1 0 0 0 0
65 66 1 0 0 0 0
67 68 1 1 0 0 0
21 20 1 0 0 0 0
14 13 1 0 0 0 0
13 12 1 0 0 0 0
10 76 1 0 0 0 0
67 69 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
69 16 1 0 0 0 0
20 19 1 0 0 0 0
67 66 1 0 0 0 0
14 15 1 6 0 0 0
67 19 1 0 0 0 0
69 70 1 0 0 0 0
16 14 1 0 0 0 0
10 12 1 0 0 0 0
32 35 1 0 0 0 0
35 59 1 0 0 0 0
59 61 1 0 0 0 0
8 7 1 0 0 0 0
8 10 1 0 0 0 0
61 30 1 0 0 0 0
8 9 1 0 0 0 0
71 72 1 0 0 0 0
35 36 1 0 0 0 0
7 5 1 0 0 0 0
32 33 1 0 0 0 0
5 3 1 0 0 0 0
3 2 1 0 0 0 0
48 49 1 0 0 0 0
2 1 1 0 0 0 0
50 51 1 0 0 0 0
3 4 1 0 0 0 0
21 22 1 0 0 0 0
52 53 1 0 0 0 0
19102 1 6 0 0 0
57 37 1 0 0 0 0
76 77 1 1 0 0 0
57 54 1 0 0 0 0
10 11 1 6 0 0 0
54 41 1 0 0 0 0
5 6 2 0 0 0 0
41 39 1 0 0 0 0
72 73 1 0 0 0 0
39 38 1 0 0 0 0
73 74 1 0 0 0 0
38 37 1 0 0 0 0
73 75 2 0 0 0 0
26 27 1 0 0 0 0
33 34 1 0 0 0 0
30 31 1 0 0 0 0
32 31 1 0 0 0 0
23 24 1 0 0 0 0
25 24 1 0 0 0 0
45 46 1 0 0 0 0
43 42 1 0 0 0 0
37 36 1 0 0 0 0
39 40 1 0 0 0 0
30 29 1 0 0 0 0
59 60 1 0 0 0 0
23 22 1 0 0 0 0
25 26 1 0 0 0 0
62 63 1 0 0 0 0
43128 1 1 0 0 0
48133 1 6 0 0 0
49134 1 0 0 0 0
50135 1 1 0 0 0
51136 1 0 0 0 0
52137 1 6 0 0 0
53138 1 0 0 0 0
46130 1 0 0 0 0
46131 1 0 0 0 0
45129 1 1 0 0 0
47132 1 0 0 0 0
37122 1 1 0 0 0
41127 1 6 0 0 0
54139 1 1 0 0 0
57143 1 6 0 0 0
58144 1 0 0 0 0
40124 1 0 0 0 0
40125 1 0 0 0 0
40126 1 0 0 0 0
39123 1 1 0 0 0
56140 1 0 0 0 0
56141 1 0 0 0 0
56142 1 0 0 0 0
30114 1 1 0 0 0
35121 1 1 0 0 0
32117 1 6 0 0 0
31115 1 0 0 0 0
31116 1 0 0 0 0
60146 1 0 0 0 0
60147 1 0 0 0 0
60148 1 0 0 0 0
59145 1 6 0 0 0
23106 1 6 0 0 0
28113 1 6 0 0 0
25109 1 1 0 0 0
24107 1 0 0 0 0
24108 1 0 0 0 0
63150 1 0 0 0 0
63151 1 0 0 0 0
63152 1 0 0 0 0
62149 1 6 0 0 0
65153 1 0 0 0 0
65154 1 0 0 0 0
21105 1 6 0 0 0
20103 1 0 0 0 0
20104 1 0 0 0 0
66155 1 0 0 0 0
66156 1 0 0 0 0
18100 1 0 0 0 0
18101 1 0 0 0 0
17 98 1 0 0 0 0
17 99 1 0 0 0 0
69160 1 6 0 0 0
16 97 1 1 0 0 0
71163 1 6 0 0 0
70161 1 0 0 0 0
70162 1 0 0 0 0
68157 1 0 0 0 0
68158 1 0 0 0 0
68159 1 0 0 0 0
13 94 1 0 0 0 0
13 95 1 0 0 0 0
15 96 1 0 0 0 0
12 92 1 0 0 0 0
12 93 1 0 0 0 0
8 87 1 1 0 0 0
9 88 1 0 0 0 0
9 89 1 0 0 0 0
9 90 1 0 0 0 0
3 83 1 1 0 0 0
2 81 1 0 0 0 0
2 82 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
4 84 1 0 0 0 0
4 85 1 0 0 0 0
4 86 1 0 0 0 0
77167 1 0 0 0 0
77168 1 0 0 0 0
77169 1 0 0 0 0
11 91 1 0 0 0 0
74164 1 0 0 0 0
74165 1 0 0 0 0
74166 1 0 0 0 0
27110 1 0 0 0 0
27111 1 0 0 0 0
27112 1 0 0 0 0
34118 1 0 0 0 0
34119 1 0 0 0 0
34120 1 0 0 0 0
M END
> <DATABASE_ID>
NP0025680
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@]3([H])[C@]([H])(O[C@@]([H])(O[C@]4([H])[C@]([H])(O[C@@]([H])(O[C@@]5([H])C([H])([H])C([H])([H])[C@@]6(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]7([H])[C@]6([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]6(C([H])([H])[H])[C@@](O[H])(C([H])([H])C([H])([H])[C@]76O[H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C5([H])[H])C([H])([H])[C@]4([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]3([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C55H92O22/c1-13-25(2)49(62)71-29(6)54(63)18-19-55(64)33-15-14-31-20-32(16-17-52(31,8)34(33)21-38(53(54,55)9)72-30(7)57)73-39-22-35(65-10)45(26(3)68-39)75-40-23-36(66-11)46(27(4)69-40)76-51-44(61)48(67-12)47(28(5)70-51)77-50-43(60)42(59)41(58)37(24-56)74-50/h25-29,31-48,50-51,56,58-61,63-64H,13-24H2,1-12H3/t25-,26+,27+,28+,29+,31-,32-,33+,34-,35-,36+,37+,38+,39-,40-,41+,42-,43+,44+,45+,46+,47+,48+,50-,51-,52-,53+,54+,55-/m0/s1
> <INCHI_KEY>
XUNQSCJXAOZDJU-HGTGOXOASA-N
> <FORMULA>
C55H92O22
> <MOLECULAR_WEIGHT>
1105.319
> <EXACT_MASS>
1104.608024602
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
169
> <JCHEM_AVERAGE_POLARIZABILITY>
116.69579620560526
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R)-1-[(1S,2S,5S,7S,10R,11S,14S,15S,16R)-16-(acetyloxy)-11,14-dihydroxy-5-{[(2R,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethyl (2S)-2-methylbutanoate
> <ALOGPS_LOGP>
2.55
> <JCHEM_LOGP>
2.9002260206666666
> <ALOGPS_LOGS>
-3.99
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.477294127893877
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.95482707861811
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565261346
> <JCHEM_POLAR_SURFACE_AREA>
295.74
> <JCHEM_REFRACTIVITY>
266.5582
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.14e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-[(1S,2S,5S,7S,10R,11S,14S,15S,16R)-16-(acetyloxy)-11,14-dihydroxy-5-{[(2R,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethyl (2S)-2-methylbutanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0025680 (Telosmoside A2)
RDKit 3D
169176 0 0 0 0 0 0 0 0999 V2000
5.3222 3.9137 2.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0870 2.6017 2.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1655 2.4337 3.7022 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3003 3.4448 3.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7772 1.0379 3.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5306 0.6688 4.6408 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4143 0.2739 2.6847 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0836 -0.9986 2.5156 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4577 -0.7058 1.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2236 -1.9416 1.6155 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1053 -2.9724 1.1110 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6584 -1.2143 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2626 -1.7899 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1461 -3.0338 0.9969 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8504 -4.0918 0.3138 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6932 -3.5066 1.2761 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9158 -3.8082 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4718 -4.2365 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7371 -3.1989 1.0711 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7568 -3.5273 1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5012 -2.4195 1.9381 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8532 -2.8438 2.1289 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8004 -1.8269 1.7984 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2046 -2.3794 2.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1848 -1.2605 2.4296 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5463 -1.6005 2.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0495 -2.6705 2.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8072 0.0388 1.6913 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7644 -0.2176 0.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9359 0.1768 -0.4344 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9201 1.6737 -0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6699 2.0591 -1.5462 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6320 2.5073 -0.6466 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7429 3.8863 -0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1280 0.8676 -2.3738 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5005 1.3172 -3.5867 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1998 1.8841 -3.3840 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3506 3.2975 -3.2532 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1701 4.0806 -3.4517 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3682 4.9228 -4.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8508 3.2855 -3.4700 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6593 2.7602 -2.1385 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6856 2.8711 -1.6602 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6224 2.3650 -2.6062 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9800 2.4608 -2.1405 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9312 2.0339 -3.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8198 0.6453 -3.5753 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1609 1.6144 -0.8755 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4933 1.7246 -0.3722 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1737 2.0769 0.1971 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2950 1.2051 1.3317 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7481 2.0658 -0.3469 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1342 2.6090 0.6464 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9055 2.0941 -4.4475 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4444 2.4512 -5.7663 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9738 2.4220 -5.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3339 1.5378 -4.6084 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2479 0.1147 -4.8195 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2912 -0.0685 -2.7552 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8121 -1.2728 -3.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0252 -0.5834 -1.6381 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3774 0.4522 2.1173 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4049 1.4803 3.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6089 -0.6636 2.6015 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8663 -2.1483 3.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6345 -1.8697 3.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4264 -2.9817 2.4534 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4008 -4.2651 3.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9095 -2.5161 2.1788 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7078 -2.2306 3.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1232 -1.6897 3.1877 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7807 -1.5770 4.4748 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4576 -0.5184 5.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1259 -0.6463 6.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7108 0.3977 4.9501 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9619 -2.6398 2.2754 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3899 -3.8929 3.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8778 4.0337 3.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5129 3.9330 1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9686 4.7732 2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5379 2.5264 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3605 1.7845 2.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6877 2.5805 4.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0796 3.2869 4.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9419 4.4720 3.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7739 3.3518 2.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2432 -1.4825 3.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0590 -1.6136 1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0279 -0.0030 2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3497 -0.2363 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5414 -3.6284 0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5649 -0.1326 0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2990 -1.3754 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1489 -2.0205 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5152 -1.0340 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4215 -4.2484 -0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7800 -4.4651 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4091 -4.6053 -0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9079 -2.9208 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9697 -4.3483 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4472 -5.2234 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7965 -2.2464 0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1993 -3.6326 0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9196 -4.4968 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4568 -1.5068 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6699 -1.5795 0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5464 -2.9414 1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1806 -3.1160 2.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1214 -1.0654 3.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1139 -2.7858 2.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9395 -2.4507 3.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5461 -3.6088 2.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5258 0.8394 1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8290 -0.0727 0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8069 1.9104 -1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9818 2.2518 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
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34120 1 0
M END
PDB for NP0025680 (Telosmoside A2)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 5.322 3.914 2.719 0.00 0.00 C+0 HETATM 2 C UNK 0 6.087 2.602 2.618 0.00 0.00 C+0 HETATM 3 C UNK 0 7.165 2.434 3.702 0.00 0.00 C+0 HETATM 4 C UNK 0 8.300 3.445 3.542 0.00 0.00 C+0 HETATM 5 C UNK 0 7.777 1.038 3.747 0.00 0.00 C+0 HETATM 6 O UNK 0 8.531 0.669 4.641 0.00 0.00 O+0 HETATM 7 O UNK 0 7.414 0.274 2.685 0.00 0.00 O+0 HETATM 8 C UNK 0 8.084 -0.999 2.516 0.00 0.00 C+0 HETATM 9 C UNK 0 9.458 -0.706 1.893 0.00 0.00 C+0 HETATM 10 C UNK 0 7.224 -1.942 1.615 0.00 0.00 C+0 HETATM 11 O UNK 0 8.105 -2.972 1.111 0.00 0.00 O+0 HETATM 12 C UNK 0 6.658 -1.214 0.368 0.00 0.00 C+0 HETATM 13 C UNK 0 5.263 -1.790 0.106 0.00 0.00 C+0 HETATM 14 C UNK 0 5.146 -3.034 0.997 0.00 0.00 C+0 HETATM 15 O UNK 0 5.850 -4.092 0.314 0.00 0.00 O+0 HETATM 16 C UNK 0 3.693 -3.507 1.276 0.00 0.00 C+0 HETATM 17 C UNK 0 2.916 -3.808 -0.024 0.00 0.00 C+0 HETATM 18 C UNK 0 1.472 -4.237 0.223 0.00 0.00 C+0 HETATM 19 C UNK 0 0.737 -3.199 1.071 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.757 -3.527 1.190 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.501 -2.420 1.938 0.00 0.00 C+0 HETATM 22 O UNK 0 -2.853 -2.844 2.129 0.00 0.00 O+0 HETATM 23 C UNK 0 -3.800 -1.827 1.798 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.205 -2.379 2.054 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.185 -1.260 2.430 0.00 0.00 C+0 HETATM 26 O UNK 0 -7.546 -1.601 2.131 0.00 0.00 O+0 HETATM 27 C UNK 0 -8.050 -2.671 2.921 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.807 0.039 1.691 0.00 0.00 C+0 HETATM 29 O UNK 0 -5.764 -0.218 0.273 0.00 0.00 O+0 HETATM 30 C UNK 0 -6.936 0.177 -0.434 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.920 1.674 -0.742 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.670 2.059 -1.546 0.00 0.00 C+0 HETATM 33 O UNK 0 -4.632 2.507 -0.647 0.00 0.00 O+0 HETATM 34 C UNK 0 -4.743 3.886 -0.315 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.128 0.868 -2.374 0.00 0.00 C+0 HETATM 36 O UNK 0 -4.500 1.317 -3.587 0.00 0.00 O+0 HETATM 37 C UNK 0 -3.200 1.884 -3.384 0.00 0.00 C+0 HETATM 38 O UNK 0 -3.351 3.297 -3.253 0.00 0.00 O+0 HETATM 39 C UNK 0 -2.170 4.081 -3.452 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.368 4.923 -4.709 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.851 3.285 -3.470 0.00 0.00 C+0 HETATM 42 O UNK 0 -0.659 2.760 -2.139 0.00 0.00 O+0 HETATM 43 C UNK 0 0.686 2.871 -1.660 0.00 0.00 C+0 HETATM 44 O UNK 0 1.622 2.365 -2.606 0.00 0.00 O+0 HETATM 45 C UNK 0 2.980 2.461 -2.140 0.00 0.00 C+0 HETATM 46 C UNK 0 3.931 2.034 -3.269 0.00 0.00 C+0 HETATM 47 O UNK 0 3.820 0.645 -3.575 0.00 0.00 O+0 HETATM 48 C UNK 0 3.161 1.614 -0.876 0.00 0.00 C+0 HETATM 49 O UNK 0 4.493 1.725 -0.372 0.00 0.00 O+0 HETATM 50 C UNK 0 2.174 2.077 0.197 0.00 0.00 C+0 HETATM 51 O UNK 0 2.295 1.205 1.332 0.00 0.00 O+0 HETATM 52 C UNK 0 0.748 2.066 -0.347 0.00 0.00 C+0 HETATM 53 O UNK 0 -0.134 2.609 0.646 0.00 0.00 O+0 HETATM 54 C UNK 0 -0.906 2.094 -4.447 0.00 0.00 C+0 HETATM 55 O UNK 0 -0.444 2.451 -5.766 0.00 0.00 O+0 HETATM 56 C UNK 0 0.974 2.422 -5.886 0.00 0.00 C+0 HETATM 57 C UNK 0 -2.334 1.538 -4.608 0.00 0.00 C+0 HETATM 58 O UNK 0 -2.248 0.115 -4.819 0.00 0.00 O+0 HETATM 59 C UNK 0 -6.291 -0.069 -2.755 0.00 0.00 C+0 HETATM 60 C UNK 0 -5.812 -1.273 -3.563 0.00 0.00 C+0 HETATM 61 O UNK 0 -7.025 -0.583 -1.638 0.00 0.00 O+0 HETATM 62 C UNK 0 -4.377 0.452 2.117 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.405 1.480 3.242 0.00 0.00 C+0 HETATM 64 O UNK 0 -3.609 -0.664 2.602 0.00 0.00 O+0 HETATM 65 C UNK 0 -0.866 -2.148 3.302 0.00 0.00 C+0 HETATM 66 C UNK 0 0.635 -1.870 3.201 0.00 0.00 C+0 HETATM 67 C UNK 0 1.426 -2.982 2.453 0.00 0.00 C+0 HETATM 68 C UNK 0 1.401 -4.265 3.324 0.00 0.00 C+0 HETATM 69 C UNK 0 2.910 -2.516 2.179 0.00 0.00 C+0 HETATM 70 C UNK 0 3.708 -2.231 3.457 0.00 0.00 C+0 HETATM 71 C UNK 0 5.123 -1.690 3.188 0.00 0.00 C+0 HETATM 72 O UNK 0 5.781 -1.577 4.475 0.00 0.00 O+0 HETATM 73 C UNK 0 5.458 -0.518 5.264 0.00 0.00 C+0 HETATM 74 C UNK 0 6.126 -0.646 6.599 0.00 0.00 C+0 HETATM 75 O UNK 0 4.711 0.398 4.950 0.00 0.00 O+0 HETATM 76 C UNK 0 5.962 -2.640 2.275 0.00 0.00 C+0 HETATM 77 C UNK 0 6.390 -3.893 3.089 0.00 0.00 C+0 HETATM 78 H UNK 0 4.878 4.034 3.712 0.00 0.00 H+0 HETATM 79 H UNK 0 4.513 3.933 1.982 0.00 0.00 H+0 HETATM 80 H UNK 0 5.969 4.773 2.521 0.00 0.00 H+0 HETATM 81 H UNK 0 6.538 2.526 1.621 0.00 0.00 H+0 HETATM 82 H UNK 0 5.361 1.785 2.694 0.00 0.00 H+0 HETATM 83 H UNK 0 6.688 2.580 4.680 0.00 0.00 H+0 HETATM 84 H UNK 0 9.080 3.287 4.295 0.00 0.00 H+0 HETATM 85 H UNK 0 7.942 4.472 3.656 0.00 0.00 H+0 HETATM 86 H UNK 0 8.774 3.352 2.558 0.00 0.00 H+0 HETATM 87 H UNK 0 8.243 -1.482 3.487 0.00 0.00 H+0 HETATM 88 H UNK 0 10.059 -1.614 1.788 0.00 0.00 H+0 HETATM 89 H UNK 0 10.028 -0.003 2.509 0.00 0.00 H+0 HETATM 90 H UNK 0 9.350 -0.236 0.909 0.00 0.00 H+0 HETATM 91 H UNK 0 7.541 -3.628 0.646 0.00 0.00 H+0 HETATM 92 H UNK 0 6.565 -0.133 0.501 0.00 0.00 H+0 HETATM 93 H UNK 0 7.299 -1.375 -0.508 0.00 0.00 H+0 HETATM 94 H UNK 0 5.149 -2.021 -0.960 0.00 0.00 H+0 HETATM 95 H UNK 0 4.515 -1.034 0.361 0.00 0.00 H+0 HETATM 96 H UNK 0 5.422 -4.248 -0.546 0.00 0.00 H+0 HETATM 97 H UNK 0 3.780 -4.465 1.805 0.00 0.00 H+0 HETATM 98 H UNK 0 3.409 -4.605 -0.591 0.00 0.00 H+0 HETATM 99 H UNK 0 2.908 -2.921 -0.669 0.00 0.00 H+0 HETATM 100 H UNK 0 0.970 -4.348 -0.747 0.00 0.00 H+0 HETATM 101 H UNK 0 1.447 -5.223 0.698 0.00 0.00 H+0 HETATM 102 H UNK 0 0.797 -2.246 0.521 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.199 -3.633 0.191 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.920 -4.497 1.676 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.457 -1.507 1.328 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.670 -1.579 0.737 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.546 -2.941 1.176 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.181 -3.116 2.868 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.121 -1.065 3.509 0.00 0.00 H+0 HETATM 110 H UNK 0 -9.114 -2.786 2.698 0.00 0.00 H+0 HETATM 111 H UNK 0 -7.939 -2.451 3.987 0.00 0.00 H+0 HETATM 112 H UNK 0 -7.546 -3.609 2.672 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.526 0.839 1.899 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.829 -0.073 0.147 0.00 0.00 H+0 HETATM 115 H UNK 0 -7.807 1.910 -1.343 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.982 2.252 0.185 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.920 2.884 -2.226 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.672 4.509 -1.211 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.681 4.091 0.209 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.914 4.142 0.350 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.395 0.297 -1.788 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.749 1.462 -2.478 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.137 4.770 -2.599 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.516 5.588 -4.881 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.271 5.536 -4.613 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.513 4.302 -5.598 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.038 3.979 -3.716 0.00 0.00 H+0 HETATM 128 H UNK 0 0.878 3.935 -1.470 0.00 0.00 H+0 HETATM 129 H UNK 0 3.198 3.516 -1.925 0.00 0.00 H+0 HETATM 130 H UNK 0 3.687 2.581 -4.186 0.00 0.00 H+0 HETATM 131 H UNK 0 4.974 2.250 -3.015 0.00 0.00 H+0 HETATM 132 H UNK 0 4.390 0.172 -2.943 0.00 0.00 H+0 HETATM 133 H UNK 0 2.980 0.553 -1.086 0.00 0.00 H+0 HETATM 134 H UNK 0 4.445 1.393 0.549 0.00 0.00 H+0 HETATM 135 H UNK 0 2.442 3.076 0.561 0.00 0.00 H+0 HETATM 136 H UNK 0 1.560 1.454 1.929 0.00 0.00 H+0 HETATM 137 H UNK 0 0.425 1.031 -0.516 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.021 2.619 0.230 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.271 1.278 -4.076 0.00 0.00 H+0 HETATM 140 H UNK 0 1.433 3.186 -5.254 0.00 0.00 H+0 HETATM 141 H UNK 0 1.231 2.640 -6.926 0.00 0.00 H+0 HETATM 142 H UNK 0 1.364 1.431 -5.634 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.811 1.945 -5.508 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.800 0.002 -5.677 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.002 0.481 -3.386 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.107 -1.875 -2.979 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.327 -0.972 -4.496 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.655 -1.928 -3.809 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.829 0.878 1.269 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.385 1.750 3.538 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.929 2.390 2.935 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.894 1.076 4.135 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.056 -2.992 3.977 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.359 -1.292 3.777 0.00 0.00 H+0 HETATM 155 H UNK 0 0.774 -0.911 2.685 0.00 0.00 H+0 HETATM 156 H UNK 0 1.020 -1.735 4.218 0.00 0.00 H+0 HETATM 157 H UNK 0 0.392 -4.671 3.439 0.00 0.00 H+0 HETATM 158 H UNK 0 2.015 -5.068 2.909 0.00 0.00 H+0 HETATM 159 H UNK 0 1.768 -4.065 4.336 0.00 0.00 H+0 HETATM 160 H UNK 0 2.832 -1.564 1.637 0.00 0.00 H+0 HETATM 161 H UNK 0 3.174 -1.498 4.071 0.00 0.00 H+0 HETATM 162 H UNK 0 3.777 -3.126 4.084 0.00 0.00 H+0 HETATM 163 H UNK 0 5.042 -0.699 2.726 0.00 0.00 H+0 HETATM 164 H UNK 0 7.157 -0.987 6.475 0.00 0.00 H+0 HETATM 165 H UNK 0 6.151 0.333 7.085 0.00 0.00 H+0 HETATM 166 H UNK 0 5.568 -1.350 7.221 0.00 0.00 H+0 HETATM 167 H UNK 0 7.087 -3.627 3.890 0.00 0.00 H+0 HETATM 168 H UNK 0 6.891 -4.651 2.478 0.00 0.00 H+0 HETATM 169 H UNK 0 5.530 -4.391 3.547 0.00 0.00 H+0 CONECT 1 2 78 79 80 CONECT 2 3 1 81 82 CONECT 3 5 2 4 83 CONECT 4 3 84 85 86 CONECT 5 7 3 6 CONECT 6 5 CONECT 7 8 5 CONECT 8 7 10 9 87 CONECT 9 8 88 89 90 CONECT 10 76 12 8 11 CONECT 11 10 91 CONECT 12 13 10 92 93 CONECT 13 14 12 94 95 CONECT 14 76 13 15 16 CONECT 15 14 96 CONECT 16 17 69 14 97 CONECT 17 18 16 98 99 CONECT 18 19 17 100 101 CONECT 19 18 20 67 102 CONECT 20 21 19 103 104 CONECT 21 65 20 22 105 CONECT 22 21 23 CONECT 23 64 24 22 106 CONECT 24 23 25 107 108 CONECT 25 28 24 26 109 CONECT 26 27 25 CONECT 27 26 110 111 112 CONECT 28 25 62 29 113 CONECT 29 28 30 CONECT 30 61 31 29 114 CONECT 31 30 32 115 116 CONECT 32 35 33 31 117 CONECT 33 32 34 CONECT 34 33 118 119 120 CONECT 35 32 59 36 121 CONECT 36 35 37 CONECT 37 57 38 36 122 CONECT 38 39 37 CONECT 39 41 38 40 123 CONECT 40 39 124 125 126 CONECT 41 42 54 39 127 CONECT 42 41 43 CONECT 43 52 44 42 128 CONECT 44 45 43 CONECT 45 48 44 46 129 CONECT 46 47 45 130 131 CONECT 47 46 132 CONECT 48 50 45 49 133 CONECT 49 48 134 CONECT 50 52 48 51 135 CONECT 51 50 136 CONECT 52 43 50 53 137 CONECT 53 52 138 CONECT 54 55 57 41 139 CONECT 55 54 56 CONECT 56 55 140 141 142 CONECT 57 58 37 54 143 CONECT 58 57 144 CONECT 59 35 61 60 145 CONECT 60 59 146 147 148 CONECT 61 59 30 CONECT 62 28 64 63 149 CONECT 63 62 150 151 152 CONECT 64 62 23 CONECT 65 21 66 153 154 CONECT 66 65 67 155 156 CONECT 67 68 69 66 19 CONECT 68 67 157 158 159 CONECT 69 67 16 70 160 CONECT 70 71 69 161 162 CONECT 71 76 70 72 163 CONECT 72 71 73 CONECT 73 72 74 75 CONECT 74 73 164 165 166 CONECT 75 73 CONECT 76 71 14 10 77 CONECT 77 76 167 168 169 CONECT 78 1 CONECT 79 1 CONECT 80 1 CONECT 81 2 CONECT 82 2 CONECT 83 3 CONECT 84 4 CONECT 85 4 CONECT 86 4 CONECT 87 8 CONECT 88 9 CONECT 89 9 CONECT 90 9 CONECT 91 11 CONECT 92 12 CONECT 93 12 CONECT 94 13 CONECT 95 13 CONECT 96 15 CONECT 97 16 CONECT 98 17 CONECT 99 17 CONECT 100 18 CONECT 101 18 CONECT 102 19 CONECT 103 20 CONECT 104 20 CONECT 105 21 CONECT 106 23 CONECT 107 24 CONECT 108 24 CONECT 109 25 CONECT 110 27 CONECT 111 27 CONECT 112 27 CONECT 113 28 CONECT 114 30 CONECT 115 31 CONECT 116 31 CONECT 117 32 CONECT 118 34 CONECT 119 34 CONECT 120 34 CONECT 121 35 CONECT 122 37 CONECT 123 39 CONECT 124 40 CONECT 125 40 CONECT 126 40 CONECT 127 41 CONECT 128 43 CONECT 129 45 CONECT 130 46 CONECT 131 46 CONECT 132 47 CONECT 133 48 CONECT 134 49 CONECT 135 50 CONECT 136 51 CONECT 137 52 CONECT 138 53 CONECT 139 54 CONECT 140 56 CONECT 141 56 CONECT 142 56 CONECT 143 57 CONECT 144 58 CONECT 145 59 CONECT 146 60 CONECT 147 60 CONECT 148 60 CONECT 149 62 CONECT 150 63 CONECT 151 63 CONECT 152 63 CONECT 153 65 CONECT 154 65 CONECT 155 66 CONECT 156 66 CONECT 157 68 CONECT 158 68 CONECT 159 68 CONECT 160 69 CONECT 161 70 CONECT 162 70 CONECT 163 71 CONECT 164 74 CONECT 165 74 CONECT 166 74 CONECT 167 77 CONECT 168 77 CONECT 169 77 MASTER 0 0 0 0 0 0 0 0 169 0 352 0 END SMILES for NP0025680 (Telosmoside A2)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@]3([H])[C@]([H])(O[C@@]([H])(O[C@]4([H])[C@]([H])(O[C@@]([H])(O[C@@]5([H])C([H])([H])C([H])([H])[C@@]6(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]7([H])[C@]6([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]6(C([H])([H])[H])[C@@](O[H])(C([H])([H])C([H])([H])[C@]76O[H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C5([H])[H])C([H])([H])[C@]4([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]3([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0025680 (Telosmoside A2)InChI=1S/C55H92O22/c1-13-25(2)49(62)71-29(6)54(63)18-19-55(64)33-15-14-31-20-32(16-17-52(31,8)34(33)21-38(53(54,55)9)72-30(7)57)73-39-22-35(65-10)45(26(3)68-39)75-40-23-36(66-11)46(27(4)69-40)76-51-44(61)48(67-12)47(28(5)70-51)77-50-43(60)42(59)41(58)37(24-56)74-50/h25-29,31-48,50-51,56,58-61,63-64H,13-24H2,1-12H3/t25-,26+,27+,28+,29+,31-,32-,33+,34-,35-,36+,37+,38+,39-,40-,41+,42-,43+,44+,45+,46+,47+,48+,50-,51-,52-,53+,54+,55-/m0/s1 3D Structure for NP0025680 (Telosmoside A2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H92O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1105.3190 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1104.60802 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R)-1-[(1S,2S,5S,7S,10R,11S,14S,15S,16R)-16-(acetyloxy)-11,14-dihydroxy-5-{[(2R,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethyl (2S)-2-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R)-1-[(1S,2S,5S,7S,10R,11S,14S,15S,16R)-16-(acetyloxy)-11,14-dihydroxy-5-{[(2R,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethyl (2S)-2-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@]3([H])[C@]([H])(O[C@@]([H])(O[C@]4([H])[C@]([H])(O[C@@]([H])(O[C@@]5([H])C([H])([H])C([H])([H])[C@@]6(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]7([H])[C@]6([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]6(C([H])([H])[H])[C@@](O[H])(C([H])([H])C([H])([H])[C@]76O[H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C5([H])[H])C([H])([H])[C@]4([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]3([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H92O22/c1-13-25(2)49(62)71-29(6)54(63)18-19-55(64)33-15-14-31-20-32(16-17-52(31,8)34(33)21-38(53(54,55)9)72-30(7)57)73-39-22-35(65-10)45(26(3)68-39)75-40-23-36(66-11)46(27(4)69-40)76-51-44(61)48(67-12)47(28(5)70-51)77-50-43(60)42(59)41(58)37(24-56)74-50/h25-29,31-48,50-51,56,58-61,63-64H,13-24H2,1-12H3/t25-,26+,27+,28+,29+,31-,32-,33+,34-,35-,36+,37+,38+,39-,40-,41+,42-,43+,44+,45+,46+,47+,48+,50-,51-,52-,53+,54+,55-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XUNQSCJXAOZDJU-HGTGOXOASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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