Showing NP-Card for leucanthoside A (NP0029693)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 21:15:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:57:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0029693 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | leucanthoside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | leucanthoside A is found in Cephalaria leucantha L. and Decaisnea fargesii. leucanthoside A was first documented in 2006 (Godevac, D., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0029693 (leucanthoside A)
Mrv1652306192123153D
178187 0 0 0 0 999 V2000
-4.8964 3.4052 8.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5613 2.1525 7.5657 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7154 2.4608 6.4538 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3180 3.2586 5.4290 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4898 3.2342 4.2567 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1519 3.7213 4.4702 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2833 3.2643 3.2740 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3624 1.8310 3.2116 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0999 1.2462 1.9279 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3968 1.3044 1.6190 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7783 0.5640 0.3413 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3288 -0.9246 0.3049 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1794 -1.6617 1.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2182 -0.9440 0.5838 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8179 -2.3465 0.3573 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4833 -2.9462 -1.0215 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0381 -3.0336 -1.3491 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6579 -4.0798 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6273 -1.5795 -1.1332 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1509 -0.6234 -2.2634 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1406 -1.1752 -3.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2584 -2.4723 -3.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5417 -2.9266 -5.3814 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1313 -1.9986 -6.5435 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3843 -2.6420 -7.9377 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1115 -1.6265 -8.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9666 -2.9784 -8.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2110 -3.9475 -7.8400 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4087 -3.8456 -6.8955 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0343 -3.3650 -5.4680 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9877 -2.1839 -5.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8534 -1.0482 -5.5948 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0396 -2.5754 -4.3895 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9366 -1.5275 -4.0003 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3982 -0.8663 -2.8478 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2273 0.2030 -2.3841 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4958 0.8931 -1.2236 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2932 1.9580 -0.7057 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6171 2.6877 0.3295 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5619 1.8733 1.5041 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8970 2.5382 2.5913 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7548 1.5269 3.7336 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0394 1.1485 4.2256 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7016 3.7804 3.0165 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0282 4.5102 4.0504 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8729 4.7179 1.8183 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5953 5.2992 1.4793 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4198 3.9817 0.5958 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3705 4.8658 -0.5355 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6033 -0.3314 -1.9476 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5200 0.7069 -1.5812 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2383 -1.1120 -3.1000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4505 -1.7452 -2.6564 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2898 -2.1741 -3.6521 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8986 -2.7805 -4.8032 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2145 -4.5259 -4.4490 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7661 -4.1733 -3.0116 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3249 -3.5701 -2.8739 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7079 -4.6865 -3.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6901 -0.2115 1.9100 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3200 -0.9731 3.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2531 -0.0920 1.8890 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8145 0.5846 3.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0836 3.6765 3.3846 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3009 4.8614 4.1477 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8408 5.8616 3.9981 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5613 7.1027 4.6499 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1256 5.2567 4.5866 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2313 5.6303 5.9728 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7026 2.7101 5.0062 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7593 3.5744 5.4744 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9199 1.3192 5.5985 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2471 0.8695 5.2611 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2561 -0.0652 4.1790 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4001 0.2270 3.3691 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5006 -0.6501 2.2458 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6503 -2.1044 2.6860 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6717 -2.9737 1.5527 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.7078 -3.8162 4.1109 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3574 -1.4944 4.7565 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2173 -1.8820 5.5389 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8170 1.3699 7.1275 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7568 0.0006 7.5903 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5448 4.0904 7.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9826 3.9579 8.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4038 3.1413 9.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9557 1.5124 8.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4133 4.2937 5.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7423 3.2611 5.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7033 3.6804 2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6302 1.8278 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9727 0.9619 2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6950 2.3491 1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8623 0.6311 0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3190 1.1311 -0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6470 -2.4864 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1105 -2.0474 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6730 -0.3306 -0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5148 -3.0322 1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9104 -2.3024 0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9367 -3.9443 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9998 -2.3581 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7469 -3.9829 -0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4334 -5.1054 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2699 -4.0258 0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7199 -1.6517 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8483 -0.2224 -2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8363 0.2328 -2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0887 -3.8092 -5.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6528 -1.0387 -6.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5646 -4.2454 -8.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1526 -3.1800 -7.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0730 -0.8154 -4.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3603 0.9441 -3.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5364 1.2822 -1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2803 0.1647 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6036 2.9331 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8864 2.8227 2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1792 1.9437 4.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2552 0.6163 3.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4924 0.7135 3.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6998 3.4985 3.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2054 4.0326 4.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5187 5.5650 2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2422 5.6087 2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4721 3.7229 0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5254 5.3524 -0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4997 -0.9925 -1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0022 1.3822 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.9385 -1.0412 -2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1482 -2.9754 -2.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.4921 -3.4742 -2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2425 5.3082 3.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4551 4.5882 5.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0037 6.0625 2.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2169 7.4969 4.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8485 6.5321 6.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8054 2.6876 3.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5870 3.0956 5.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1687 0.6139 5.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3601 0.0556 3.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3739 -0.3494 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6295 -0.5172 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5993 -2.2383 3.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6034 -3.8758 1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5545 -2.5426 3.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0452 -3.9173 4.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2284 -1.5762 5.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1468 -1.2363 6.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7282 1.7860 7.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7125 0.0326 8.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
4 5 1 0 0 0 0
72 73 1 0 0 0 0
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48 49 1 0 0 0 0
42 43 1 0 0 0 0
37 38 1 0 0 0 0
34 54 1 0 0 0 0
54 52 1 0 0 0 0
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65 64 1 0 0 0 0
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10 9 1 0 0 0 0
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50 36 1 0 0 0 0
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35 34 1 0 0 0 0
10 11 1 0 0 0 0
9 60 1 0 0 0 0
60 14 1 0 0 0 0
12 11 1 0 0 0 0
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22 21 2 0 0 0 0
21 20 1 0 0 0 0
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25 27 1 0 0 0 0
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31 32 2 0 0 0 0
36 37 1 0 0 0 0
34 33 1 0 0 0 0
41 42 1 0 0 0 0
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77 78 1 0 0 0 0
83 84 1 0 0 0 0
2 1 1 0 0 0 0
70 71 1 0 0 0 0
7 8 1 0 0 0 0
34125 1 6 0 0 0
50140 1 1 0 0 0
51141 1 0 0 0 0
52142 1 6 0 0 0
53143 1 0 0 0 0
54144 1 1 0 0 0
55145 1 0 0 0 0
37127 1 0 0 0 0
37128 1 0 0 0 0
36126 1 6 0 0 0
47137 1 0 0 0 0
39129 1 6 0 0 0
44134 1 1 0 0 0
45135 1 0 0 0 0
46136 1 1 0 0 0
48138 1 1 0 0 0
49139 1 0 0 0 0
42131 1 0 0 0 0
42132 1 0 0 0 0
41130 1 6 0 0 0
43133 1 0 0 0 0
80174 1 0 0 0 0
79173 1 6 0 0 0
78172 1 0 0 0 0
77171 1 1 0 0 0
74168 1 6 0 0 0
81175 1 1 0 0 0
82176 1 0 0 0 0
76169 1 0 0 0 0
76170 1 0 0 0 0
71166 1 0 0 0 0
84178 1 0 0 0 0
83177 1 1 0 0 0
4 89 1 1 0 0 0
1 85 1 0 0 0 0
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1 87 1 0 0 0 0
2 88 1 1 0 0 0
70165 1 6 0 0 0
72167 1 6 0 0 0
67162 1 0 0 0 0
7 91 1 6 0 0 0
66161 1 6 0 0 0
68163 1 6 0 0 0
69164 1 0 0 0 0
6 90 1 1 0 0 0
65159 1 0 0 0 0
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14100 1 6 0 0 0
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16104 1 0 0 0 0
21111 1 0 0 0 0
20109 1 0 0 0 0
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27120 1 0 0 0 0
M END
3D MOL for NP0029693 (leucanthoside A)
RDKit 3D
178187 0 0 0 0 0 0 0 0999 V2000
-4.8964 3.4052 8.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5613 2.1525 7.5657 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7154 2.4608 6.4538 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3180 3.2586 5.4290 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4898 3.2342 4.2567 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1519 3.7213 4.4702 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2833 3.2643 3.2740 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3624 1.8310 3.2116 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0999 1.2462 1.9279 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3968 1.3044 1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7783 0.5640 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3288 -0.9246 0.3049 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1794 -1.6617 1.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2182 -0.9440 0.5838 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8179 -2.3465 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4833 -2.9462 -1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0381 -3.0336 -1.3491 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6579 -4.0798 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6273 -1.5795 -1.1332 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1509 -0.6234 -2.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1406 -1.1752 -3.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2584 -2.4723 -3.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5417 -2.9266 -5.3814 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1313 -1.9986 -6.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3843 -2.6420 -7.9377 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1115 -1.6265 -8.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9666 -2.9784 -8.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2110 -3.9475 -7.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4087 -3.8456 -6.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0343 -3.3650 -5.4680 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9877 -2.1839 -5.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8534 -1.0482 -5.5948 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0396 -2.5754 -4.3895 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9366 -1.5275 -4.0003 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3982 -0.8663 -2.8478 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2273 0.2030 -2.3841 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4958 0.8931 -1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2932 1.9580 -0.7057 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6171 2.6877 0.3295 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5619 1.8733 1.5041 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8970 2.5382 2.5913 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7548 1.5269 3.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0394 1.1485 4.2256 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7016 3.7804 3.0165 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0282 4.5102 4.0504 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8729 4.7179 1.8183 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5953 5.2992 1.4793 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4198 3.9817 0.5958 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3705 4.8658 -0.5355 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6033 -0.3314 -1.9476 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5200 0.7069 -1.5812 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2383 -1.1120 -3.1000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4505 -1.7452 -2.6564 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2898 -2.1741 -3.6521 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8986 -2.7805 -4.8032 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2145 -4.5259 -4.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7661 -4.1733 -3.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3249 -3.5701 -2.8739 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7079 -4.6865 -3.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6901 -0.2115 1.9100 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3200 -0.9731 3.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2531 -0.0920 1.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8145 0.5846 3.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0836 3.6765 3.3846 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3009 4.8614 4.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8408 5.8616 3.9981 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5613 7.1027 4.6499 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1256 5.2567 4.5866 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2313 5.6303 5.9728 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7026 2.7101 5.0062 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7593 3.5744 5.4744 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9199 1.3192 5.5985 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2471 0.8695 5.2611 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2561 -0.0652 4.1790 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4001 0.2270 3.3691 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5006 -0.6501 2.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6717 -2.9737 1.5527 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2173 -1.8820 5.5389 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8170 1.3699 7.1275 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7568 0.0006 7.5903 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5448 4.0904 7.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9826 3.9579 8.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4038 3.1413 9.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9557 1.5124 8.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4133 4.2937 5.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7423 3.2611 5.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6302 1.8278 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9727 0.9619 2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6950 2.3491 1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8623 0.6311 0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3190 1.1311 -0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5068 -1.0158 2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9367 -3.9443 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7469 -3.9829 -0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4334 -5.1054 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2699 -4.0258 0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7199 -1.6517 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8483 -0.2224 -2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8363 0.2328 -2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1345 -0.4205 -4.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0887 -3.8092 -5.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6528 -1.0387 -6.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9322 -1.7463 -6.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0834 -1.3411 -8.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2860 -2.0388 -9.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5207 -0.7109 -8.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5447 -3.6769 -7.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5749 -2.0780 -8.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8216 -3.4403 -9.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5720 -4.7727 -7.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5646 -4.2454 -8.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8982 -4.8270 -6.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1526 -3.1800 -7.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0730 -0.8154 -4.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3603 0.9441 -3.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5364 1.2822 -1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2803 0.1647 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6036 2.9331 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8864 2.8227 2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1792 1.9437 4.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2552 0.6163 3.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4924 0.7135 3.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6998 3.4985 3.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2054 4.0326 4.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5187 5.5650 2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2422 5.6087 2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4721 3.7229 0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5254 5.3524 -0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4997 -0.9925 -1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0022 1.3822 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5438 -0.4272 -3.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9385 -1.0412 -2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1482 -2.9754 -2.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8040 -3.0150 -4.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2594 -4.8606 -4.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6471 -5.3998 -4.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8495 -5.0985 -2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4921 -3.4742 -2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4470 -5.2610 -4.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7914 -5.4270 -2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7046 -4.2664 -3.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2534 -0.9325 3.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6203 -2.0238 3.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8198 -0.5514 4.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7233 -1.0786 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5846 0.4368 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1513 1.2221 3.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2425 5.3082 3.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4551 4.5882 5.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0037 6.0625 2.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2169 7.4969 4.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9955 5.7045 4.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8485 6.5321 6.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8054 2.6876 3.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5870 3.0956 5.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1687 0.6139 5.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3601 0.0556 3.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3739 -0.3494 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6295 -0.5172 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5993 -2.2383 3.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6034 -3.8758 1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5545 -2.5426 3.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0452 -3.9173 4.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2284 -1.5762 5.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1468 -1.2363 6.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7282 1.7860 7.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7125 0.0326 8.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
4 5 1 0
72 73 1 0
44 45 1 0
48 49 1 0
42 43 1 0
37 38 1 0
34 54 1 0
54 52 1 0
7 6 1 0
6 68 1 0
68 66 1 0
66 65 1 0
65 64 1 0
64 7 1 0
66 67 1 0
68 69 1 0
6 5 1 0
10 9 1 0
52 50 1 0
50 36 1 0
36 35 1 0
35 34 1 0
10 11 1 0
9 60 1 0
60 14 1 0
12 11 1 0
12 14 1 0
50 51 1 0
79 81 1 0
14 15 1 0
15 16 1 0
16 17 1 0
19 17 1 0
81 74 1 0
74 75 1 0
75 76 1 0
19 20 1 0
17 58 1 0
22 21 2 0
21 20 1 0
12 19 1 0
76 77 1 0
77 79 1 0
60 61 1 1
12 13 1 1
74 73 1 0
17 18 1 1
22 58 1 0
81 82 1 0
52 53 1 0
54 55 1 0
22 23 1 0
58 57 1 0
57 56 1 0
30 56 1 0
39 48 1 0
23 30 1 0
48 46 1 0
46 44 1 0
44 41 1 0
41 40 1 0
40 39 1 0
23 24 1 0
30 29 1 0
29 28 1 0
28 25 1 0
25 24 1 0
9 8 1 0
58 59 1 6
83 72 1 0
25 26 1 6
72 70 1 0
30 31 1 1
70 4 1 0
60 62 1 0
4 3 1 0
62 63 1 0
31 33 1 0
3 2 1 0
25 27 1 0
2 83 1 0
31 32 2 0
36 37 1 0
34 33 1 0
41 42 1 0
39 38 1 0
46 47 1 0
79 80 1 0
77 78 1 0
83 84 1 0
2 1 1 0
70 71 1 0
7 8 1 0
34125 1 6
50140 1 1
51141 1 0
52142 1 6
53143 1 0
54144 1 1
55145 1 0
37127 1 0
37128 1 0
36126 1 6
47137 1 0
39129 1 6
44134 1 1
45135 1 0
46136 1 1
48138 1 1
49139 1 0
42131 1 0
42132 1 0
41130 1 6
43133 1 0
80174 1 0
79173 1 6
78172 1 0
77171 1 1
74168 1 6
81175 1 1
82176 1 0
76169 1 0
76170 1 0
71166 1 0
84178 1 0
83177 1 1
4 89 1 1
1 85 1 0
1 86 1 0
1 87 1 0
2 88 1 1
70165 1 6
72167 1 6
67162 1 0
7 91 1 6
66161 1 6
68163 1 6
69164 1 0
6 90 1 1
65159 1 0
65160 1 0
10 93 1 0
10 94 1 0
9 92 1 6
11 95 1 0
11 96 1 0
14100 1 6
15101 1 0
15102 1 0
16103 1 0
16104 1 0
21111 1 0
20109 1 0
20110 1 0
19108 1 6
61153 1 0
61154 1 0
61155 1 0
13 97 1 0
13 98 1 0
13 99 1 0
18105 1 0
18106 1 0
18107 1 0
57148 1 0
57149 1 0
56146 1 0
56147 1 0
23112 1 6
29123 1 0
29124 1 0
28121 1 0
28122 1 0
24113 1 0
24114 1 0
59150 1 0
59151 1 0
59152 1 0
26115 1 0
26116 1 0
26117 1 0
62156 1 0
62157 1 0
63158 1 0
27118 1 0
27119 1 0
27120 1 0
M END
3D SDF for NP0029693 (leucanthoside A)
Mrv1652306192123153D
178187 0 0 0 0 999 V2000
-4.8964 3.4052 8.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5613 2.1525 7.5657 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7154 2.4608 6.4538 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3180 3.2586 5.4290 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4898 3.2342 4.2567 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1519 3.7213 4.4702 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2833 3.2643 3.2740 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3624 1.8310 3.2116 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0999 1.2462 1.9279 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3968 1.3044 1.6190 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7783 0.5640 0.3413 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3288 -0.9246 0.3049 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1794 -1.6617 1.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2182 -0.9440 0.5838 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8179 -2.3465 0.3573 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4833 -2.9462 -1.0215 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0381 -3.0336 -1.3491 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6579 -4.0798 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6273 -1.5795 -1.1332 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1509 -0.6234 -2.2634 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1406 -1.1752 -3.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2584 -2.4723 -3.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5417 -2.9266 -5.3814 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1313 -1.9986 -6.5435 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3843 -2.6420 -7.9377 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1115 -1.6265 -8.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9666 -2.9784 -8.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2110 -3.9475 -7.8400 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4087 -3.8456 -6.8955 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0343 -3.3650 -5.4680 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9877 -2.1839 -5.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8534 -1.0482 -5.5948 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0396 -2.5754 -4.3895 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9366 -1.5275 -4.0003 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3982 -0.8663 -2.8478 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2273 0.2030 -2.3841 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4958 0.8931 -1.2236 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2932 1.9580 -0.7057 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6171 2.6877 0.3295 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5619 1.8733 1.5041 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8970 2.5382 2.5913 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7548 1.5269 3.7336 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0394 1.1485 4.2256 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7016 3.7804 3.0165 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0282 4.5102 4.0504 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8729 4.7179 1.8183 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5953 5.2992 1.4793 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4198 3.9817 0.5958 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3705 4.8658 -0.5355 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6033 -0.3314 -1.9476 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5200 0.7069 -1.5812 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2383 -1.1120 -3.1000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4505 -1.7452 -2.6564 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2898 -2.1741 -3.6521 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8986 -2.7805 -4.8032 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2145 -4.5259 -4.4490 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7661 -4.1733 -3.0116 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3249 -3.5701 -2.8739 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7079 -4.6865 -3.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6901 -0.2115 1.9100 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3200 -0.9731 3.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2531 -0.0920 1.8890 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8145 0.5846 3.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0836 3.6765 3.3846 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3009 4.8614 4.1477 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8408 5.8616 3.9981 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5613 7.1027 4.6499 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1256 5.2567 4.5866 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2313 5.6303 5.9728 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7026 2.7101 5.0062 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7593 3.5744 5.4744 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9199 1.3192 5.5985 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2471 0.8695 5.2611 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2561 -0.0652 4.1790 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4001 0.2270 3.3691 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5006 -0.6501 2.2458 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6503 -2.1044 2.6860 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6717 -2.9737 1.5527 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4903 -2.4885 3.6037 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7078 -3.8162 4.1109 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3574 -1.4944 4.7565 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2173 -1.8820 5.5389 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8170 1.3699 7.1275 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7568 0.0006 7.5903 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5448 4.0904 7.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9826 3.9579 8.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4038 3.1413 9.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9557 1.5124 8.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4133 4.2937 5.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7423 3.2611 5.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7033 3.6804 2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6302 1.8278 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9727 0.9619 2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6950 2.3491 1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8623 0.6311 0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3190 1.1311 -0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6470 -2.4864 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1105 -2.0474 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5068 -1.0158 2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6730 -0.3306 -0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5148 -3.0322 1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9104 -2.3024 0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9367 -3.9443 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9998 -2.3581 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7469 -3.9829 -0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4334 -5.1054 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2699 -4.0258 0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7199 -1.6517 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8483 -0.2224 -2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8363 0.2328 -2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1345 -0.4205 -4.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0887 -3.8092 -5.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6528 -1.0387 -6.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9322 -1.7463 -6.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0834 -1.3411 -8.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2860 -2.0388 -9.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5207 -0.7109 -8.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5447 -3.6769 -7.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5749 -2.0780 -8.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8216 -3.4403 -9.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5720 -4.7727 -7.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5646 -4.2454 -8.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8982 -4.8270 -6.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1526 -3.1800 -7.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0730 -0.8154 -4.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3603 0.9441 -3.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5364 1.2822 -1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2803 0.1647 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6036 2.9331 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8864 2.8227 2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1792 1.9437 4.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2552 0.6163 3.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4924 0.7135 3.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6998 3.4985 3.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2054 4.0326 4.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5187 5.5650 2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2422 5.6087 2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4721 3.7229 0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5254 5.3524 -0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4997 -0.9925 -1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0022 1.3822 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5438 -0.4272 -3.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9385 -1.0412 -2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1482 -2.9754 -2.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8040 -3.0150 -4.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2594 -4.8606 -4.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6471 -5.3998 -4.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8495 -5.0985 -2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4921 -3.4742 -2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4470 -5.2610 -4.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7914 -5.4270 -2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7046 -4.2664 -3.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2534 -0.9325 3.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6203 -2.0238 3.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8198 -0.5514 4.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7233 -1.0786 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5846 0.4368 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1513 1.2221 3.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2425 5.3082 3.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4551 4.5882 5.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0037 6.0625 2.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2169 7.4969 4.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9955 5.7045 4.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8485 6.5321 6.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8054 2.6876 3.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5870 3.0956 5.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1687 0.6139 5.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3601 0.0556 3.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3739 -0.3494 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6295 -0.5172 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5993 -2.2383 3.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6034 -3.8758 1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5545 -2.5426 3.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0452 -3.9173 4.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2284 -1.5762 5.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1468 -1.2363 6.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7282 1.7860 7.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7125 0.0326 8.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
4 5 1 0 0 0 0
72 73 1 0 0 0 0
44 45 1 0 0 0 0
48 49 1 0 0 0 0
42 43 1 0 0 0 0
37 38 1 0 0 0 0
34 54 1 0 0 0 0
54 52 1 0 0 0 0
7 6 1 0 0 0 0
6 68 1 0 0 0 0
68 66 1 0 0 0 0
66 65 1 0 0 0 0
65 64 1 0 0 0 0
64 7 1 0 0 0 0
66 67 1 0 0 0 0
68 69 1 0 0 0 0
6 5 1 0 0 0 0
10 9 1 0 0 0 0
52 50 1 0 0 0 0
50 36 1 0 0 0 0
36 35 1 0 0 0 0
35 34 1 0 0 0 0
10 11 1 0 0 0 0
9 60 1 0 0 0 0
60 14 1 0 0 0 0
12 11 1 0 0 0 0
12 14 1 0 0 0 0
50 51 1 0 0 0 0
79 81 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
19 17 1 0 0 0 0
81 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
19 20 1 0 0 0 0
17 58 1 0 0 0 0
22 21 2 0 0 0 0
21 20 1 0 0 0 0
12 19 1 0 0 0 0
76 77 1 0 0 0 0
77 79 1 0 0 0 0
60 61 1 1 0 0 0
12 13 1 1 0 0 0
74 73 1 0 0 0 0
17 18 1 1 0 0 0
22 58 1 0 0 0 0
81 82 1 0 0 0 0
52 53 1 0 0 0 0
54 55 1 0 0 0 0
22 23 1 0 0 0 0
58 57 1 0 0 0 0
57 56 1 0 0 0 0
30 56 1 0 0 0 0
39 48 1 0 0 0 0
23 30 1 0 0 0 0
48 46 1 0 0 0 0
46 44 1 0 0 0 0
44 41 1 0 0 0 0
41 40 1 0 0 0 0
40 39 1 0 0 0 0
23 24 1 0 0 0 0
30 29 1 0 0 0 0
29 28 1 0 0 0 0
28 25 1 0 0 0 0
25 24 1 0 0 0 0
9 8 1 0 0 0 0
58 59 1 6 0 0 0
83 72 1 0 0 0 0
25 26 1 6 0 0 0
72 70 1 0 0 0 0
30 31 1 1 0 0 0
70 4 1 0 0 0 0
60 62 1 0 0 0 0
4 3 1 0 0 0 0
62 63 1 0 0 0 0
31 33 1 0 0 0 0
3 2 1 0 0 0 0
25 27 1 0 0 0 0
2 83 1 0 0 0 0
31 32 2 0 0 0 0
36 37 1 0 0 0 0
34 33 1 0 0 0 0
41 42 1 0 0 0 0
39 38 1 0 0 0 0
46 47 1 0 0 0 0
79 80 1 0 0 0 0
77 78 1 0 0 0 0
83 84 1 0 0 0 0
2 1 1 0 0 0 0
70 71 1 0 0 0 0
7 8 1 0 0 0 0
34125 1 6 0 0 0
50140 1 1 0 0 0
51141 1 0 0 0 0
52142 1 6 0 0 0
53143 1 0 0 0 0
54144 1 1 0 0 0
55145 1 0 0 0 0
37127 1 0 0 0 0
37128 1 0 0 0 0
36126 1 6 0 0 0
47137 1 0 0 0 0
39129 1 6 0 0 0
44134 1 1 0 0 0
45135 1 0 0 0 0
46136 1 1 0 0 0
48138 1 1 0 0 0
49139 1 0 0 0 0
42131 1 0 0 0 0
42132 1 0 0 0 0
41130 1 6 0 0 0
43133 1 0 0 0 0
80174 1 0 0 0 0
79173 1 6 0 0 0
78172 1 0 0 0 0
77171 1 1 0 0 0
74168 1 6 0 0 0
81175 1 1 0 0 0
82176 1 0 0 0 0
76169 1 0 0 0 0
76170 1 0 0 0 0
71166 1 0 0 0 0
84178 1 0 0 0 0
83177 1 1 0 0 0
4 89 1 1 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
2 88 1 1 0 0 0
70165 1 6 0 0 0
72167 1 6 0 0 0
67162 1 0 0 0 0
7 91 1 6 0 0 0
66161 1 6 0 0 0
68163 1 6 0 0 0
69164 1 0 0 0 0
6 90 1 1 0 0 0
65159 1 0 0 0 0
65160 1 0 0 0 0
10 93 1 0 0 0 0
10 94 1 0 0 0 0
9 92 1 6 0 0 0
11 95 1 0 0 0 0
11 96 1 0 0 0 0
14100 1 6 0 0 0
15101 1 0 0 0 0
15102 1 0 0 0 0
16103 1 0 0 0 0
16104 1 0 0 0 0
21111 1 0 0 0 0
20109 1 0 0 0 0
20110 1 0 0 0 0
19108 1 6 0 0 0
61153 1 0 0 0 0
61154 1 0 0 0 0
61155 1 0 0 0 0
13 97 1 0 0 0 0
13 98 1 0 0 0 0
13 99 1 0 0 0 0
18105 1 0 0 0 0
18106 1 0 0 0 0
18107 1 0 0 0 0
57148 1 0 0 0 0
57149 1 0 0 0 0
56146 1 0 0 0 0
56147 1 0 0 0 0
23112 1 6 0 0 0
29123 1 0 0 0 0
29124 1 0 0 0 0
28121 1 0 0 0 0
28122 1 0 0 0 0
24113 1 0 0 0 0
24114 1 0 0 0 0
59150 1 0 0 0 0
59151 1 0 0 0 0
59152 1 0 0 0 0
26115 1 0 0 0 0
26116 1 0 0 0 0
26117 1 0 0 0 0
62156 1 0 0 0 0
62157 1 0 0 0 0
63158 1 0 0 0 0
27118 1 0 0 0 0
27119 1 0 0 0 0
27120 1 0 0 0 0
M END
> <DATABASE_ID>
NP0029693
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])[C@]2([H])O[C@]([H])(OC(=O)[C@@]34C([H])([H])C([H])([H])[C@@]5(C(=C([H])C([H])([H])[C@@]6([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]9([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[H])[C@@]8([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]7([H])C([H])([H])C([H])([H])[C@@]56C([H])([H])[H])[C@@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H94O26/c1-24-34(63)45(82-48-41(70)35(64)27(61)20-75-48)44(73)50(78-24)83-46-36(65)28(62)21-76-51(46)81-33-11-12-54(4)31(55(33,5)23-60)10-13-57(7)32(54)9-8-25-26-18-53(2,3)14-16-58(26,17-15-56(25,57)6)52(74)84-49-43(72)40(69)38(67)30(80-49)22-77-47-42(71)39(68)37(66)29(19-59)79-47/h8,24,26-51,59-73H,9-23H2,1-7H3/t24-,26+,27+,28-,29-,30-,31+,32-,33-,34-,35-,36-,37-,38-,39-,40+,41+,42-,43-,44+,45+,46+,47-,48-,49+,50-,51-,54-,55-,56+,57+,58-/m0/s1
> <INCHI_KEY>
DQDTUCJCIHGIOL-FMQPVGLASA-N
> <FORMULA>
C58H94O26
> <MOLECULAR_WEIGHT>
1207.364
> <EXACT_MASS>
1206.603333147
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
178
> <JCHEM_AVERAGE_POLARIZABILITY>
126.15880457227168
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bS,14bR)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <ALOGPS_LOGP>
0.16
> <JCHEM_LOGP>
-1.7297685486666687
> <ALOGPS_LOGS>
-2.95
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.080480287334762
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.670615564843606
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726867710573057
> <JCHEM_POLAR_SURFACE_AREA>
412.8200000000001
> <JCHEM_REFRACTIVITY>
284.01489999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.37e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bS,14bR)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0029693 (leucanthoside A)
RDKit 3D
178187 0 0 0 0 0 0 0 0999 V2000
-4.8964 3.4052 8.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5613 2.1525 7.5657 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7154 2.4608 6.4538 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3180 3.2586 5.4290 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4898 3.2342 4.2567 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1519 3.7213 4.4702 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2833 3.2643 3.2740 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3624 1.8310 3.2116 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0999 1.2462 1.9279 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3968 1.3044 1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7783 0.5640 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3288 -0.9246 0.3049 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1794 -1.6617 1.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2182 -0.9440 0.5838 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8179 -2.3465 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4833 -2.9462 -1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0381 -3.0336 -1.3491 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6579 -4.0798 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6273 -1.5795 -1.1332 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1509 -0.6234 -2.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1406 -1.1752 -3.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2584 -2.4723 -3.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5417 -2.9266 -5.3814 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1313 -1.9986 -6.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3843 -2.6420 -7.9377 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1115 -1.6265 -8.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9666 -2.9784 -8.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2110 -3.9475 -7.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4087 -3.8456 -6.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0343 -3.3650 -5.4680 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9877 -2.1839 -5.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8534 -1.0482 -5.5948 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0396 -2.5754 -4.3895 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9366 -1.5275 -4.0003 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3982 -0.8663 -2.8478 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2273 0.2030 -2.3841 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4958 0.8931 -1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2932 1.9580 -0.7057 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6171 2.6877 0.3295 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5619 1.8733 1.5041 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8970 2.5382 2.5913 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7548 1.5269 3.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0394 1.1485 4.2256 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7016 3.7804 3.0165 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0282 4.5102 4.0504 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8729 4.7179 1.8183 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5953 5.2992 1.4793 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4198 3.9817 0.5958 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3705 4.8658 -0.5355 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6033 -0.3314 -1.9476 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5200 0.7069 -1.5812 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2383 -1.1120 -3.1000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4505 -1.7452 -2.6564 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2898 -2.1741 -3.6521 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8986 -2.7805 -4.8032 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2145 -4.5259 -4.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7661 -4.1733 -3.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3249 -3.5701 -2.8739 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7079 -4.6865 -3.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6901 -0.2115 1.9100 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3200 -0.9731 3.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2531 -0.0920 1.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8145 0.5846 3.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0836 3.6765 3.3846 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3009 4.8614 4.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8408 5.8616 3.9981 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5613 7.1027 4.6499 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1256 5.2567 4.5866 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2313 5.6303 5.9728 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7026 2.7101 5.0062 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7593 3.5744 5.4744 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9199 1.3192 5.5985 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2471 0.8695 5.2611 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0029693 (leucanthoside A)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -4.896 3.405 8.373 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.561 2.152 7.566 0.00 0.00 C+0 HETATM 3 O UNK 0 -3.715 2.461 6.454 0.00 0.00 O+0 HETATM 4 C UNK 0 -4.318 3.259 5.429 0.00 0.00 C+0 HETATM 5 O UNK 0 -3.490 3.234 4.257 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.152 3.721 4.470 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.283 3.264 3.274 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.362 1.831 3.212 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.100 1.246 1.928 0.00 0.00 C+0 HETATM 10 C UNK 0 0.397 1.304 1.619 0.00 0.00 C+0 HETATM 11 C UNK 0 0.778 0.564 0.341 0.00 0.00 C+0 HETATM 12 C UNK 0 0.329 -0.925 0.305 0.00 0.00 C+0 HETATM 13 C UNK 0 1.179 -1.662 1.373 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.218 -0.944 0.584 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.818 -2.346 0.357 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.483 -2.946 -1.022 0.00 0.00 C+0 HETATM 17 C UNK 0 0.038 -3.034 -1.349 0.00 0.00 C+0 HETATM 18 C UNK 0 0.658 -4.080 -0.376 0.00 0.00 C+0 HETATM 19 C UNK 0 0.627 -1.579 -1.133 0.00 0.00 C+0 HETATM 20 C UNK 0 0.151 -0.623 -2.263 0.00 0.00 C+0 HETATM 21 C UNK 0 0.141 -1.175 -3.640 0.00 0.00 C+0 HETATM 22 C UNK 0 0.258 -2.472 -3.947 0.00 0.00 C+0 HETATM 23 C UNK 0 0.542 -2.927 -5.381 0.00 0.00 C+0 HETATM 24 C UNK 0 0.131 -1.999 -6.543 0.00 0.00 C+0 HETATM 25 C UNK 0 0.384 -2.642 -7.938 0.00 0.00 C+0 HETATM 26 C UNK 0 1.111 -1.627 -8.841 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.967 -2.978 -8.600 0.00 0.00 C+0 HETATM 28 C UNK 0 1.211 -3.947 -7.840 0.00 0.00 C+0 HETATM 29 C UNK 0 2.409 -3.846 -6.896 0.00 0.00 C+0 HETATM 30 C UNK 0 2.034 -3.365 -5.468 0.00 0.00 C+0 HETATM 31 C UNK 0 2.988 -2.184 -5.154 0.00 0.00 C+0 HETATM 32 O UNK 0 2.853 -1.048 -5.595 0.00 0.00 O+0 HETATM 33 O UNK 0 4.040 -2.575 -4.389 0.00 0.00 O+0 HETATM 34 C UNK 0 4.937 -1.528 -4.000 0.00 0.00 C+0 HETATM 35 O UNK 0 4.398 -0.866 -2.848 0.00 0.00 O+0 HETATM 36 C UNK 0 5.227 0.203 -2.384 0.00 0.00 C+0 HETATM 37 C UNK 0 4.496 0.893 -1.224 0.00 0.00 C+0 HETATM 38 O UNK 0 5.293 1.958 -0.706 0.00 0.00 O+0 HETATM 39 C UNK 0 4.617 2.688 0.330 0.00 0.00 C+0 HETATM 40 O UNK 0 4.562 1.873 1.504 0.00 0.00 O+0 HETATM 41 C UNK 0 3.897 2.538 2.591 0.00 0.00 C+0 HETATM 42 C UNK 0 3.755 1.527 3.734 0.00 0.00 C+0 HETATM 43 O UNK 0 5.039 1.149 4.226 0.00 0.00 O+0 HETATM 44 C UNK 0 4.702 3.780 3.017 0.00 0.00 C+0 HETATM 45 O UNK 0 4.028 4.510 4.050 0.00 0.00 O+0 HETATM 46 C UNK 0 4.873 4.718 1.818 0.00 0.00 C+0 HETATM 47 O UNK 0 3.595 5.299 1.479 0.00 0.00 O+0 HETATM 48 C UNK 0 5.420 3.982 0.596 0.00 0.00 C+0 HETATM 49 O UNK 0 5.370 4.866 -0.536 0.00 0.00 O+0 HETATM 50 C UNK 0 6.603 -0.331 -1.948 0.00 0.00 C+0 HETATM 51 O UNK 0 7.520 0.707 -1.581 0.00 0.00 O+0 HETATM 52 C UNK 0 7.238 -1.112 -3.100 0.00 0.00 C+0 HETATM 53 O UNK 0 8.450 -1.745 -2.656 0.00 0.00 O+0 HETATM 54 C UNK 0 6.290 -2.174 -3.652 0.00 0.00 C+0 HETATM 55 O UNK 0 6.899 -2.781 -4.803 0.00 0.00 O+0 HETATM 56 C UNK 0 2.215 -4.526 -4.449 0.00 0.00 C+0 HETATM 57 C UNK 0 1.766 -4.173 -3.012 0.00 0.00 C+0 HETATM 58 C UNK 0 0.325 -3.570 -2.874 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.708 -4.686 -3.216 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.690 -0.212 1.910 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.320 -0.973 3.203 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.253 -0.092 1.889 0.00 0.00 C+0 HETATM 63 O UNK 0 -3.814 0.585 3.008 0.00 0.00 O+0 HETATM 64 O UNK 0 0.084 3.676 3.385 0.00 0.00 O+0 HETATM 65 C UNK 0 0.301 4.861 4.148 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.841 5.862 3.998 0.00 0.00 C+0 HETATM 67 O UNK 0 -0.561 7.103 4.650 0.00 0.00 O+0 HETATM 68 C UNK 0 -2.126 5.257 4.587 0.00 0.00 C+0 HETATM 69 O UNK 0 -2.231 5.630 5.973 0.00 0.00 O+0 HETATM 70 C UNK 0 -5.703 2.710 5.006 0.00 0.00 C+0 HETATM 71 O UNK 0 -6.759 3.574 5.474 0.00 0.00 O+0 HETATM 72 C UNK 0 -5.920 1.319 5.598 0.00 0.00 C+0 HETATM 73 O UNK 0 -7.247 0.870 5.261 0.00 0.00 O+0 HETATM 74 C UNK 0 -7.256 -0.065 4.179 0.00 0.00 C+0 HETATM 75 O UNK 0 -8.400 0.227 3.369 0.00 0.00 O+0 HETATM 76 C UNK 0 -8.501 -0.650 2.246 0.00 0.00 C+0 HETATM 77 C UNK 0 -8.650 -2.104 2.686 0.00 0.00 C+0 HETATM 78 O UNK 0 -8.672 -2.974 1.553 0.00 0.00 O+0 HETATM 79 C UNK 0 -7.490 -2.489 3.604 0.00 0.00 C+0 HETATM 80 O UNK 0 -7.708 -3.816 4.111 0.00 0.00 O+0 HETATM 81 C UNK 0 -7.357 -1.494 4.757 0.00 0.00 C+0 HETATM 82 O UNK 0 -6.217 -1.882 5.539 0.00 0.00 O+0 HETATM 83 C UNK 0 -5.817 1.370 7.128 0.00 0.00 C+0 HETATM 84 O UNK 0 -5.757 0.001 7.590 0.00 0.00 O+0 HETATM 85 H UNK 0 -5.545 4.090 7.819 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.983 3.958 8.615 0.00 0.00 H+0 HETATM 87 H UNK 0 -5.404 3.141 9.306 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.956 1.512 8.219 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.413 4.294 5.772 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.742 3.261 5.379 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.703 3.680 2.349 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.630 1.828 1.161 0.00 0.00 H+0 HETATM 93 H UNK 0 0.973 0.962 2.483 0.00 0.00 H+0 HETATM 94 H UNK 0 0.695 2.349 1.479 0.00 0.00 H+0 HETATM 95 H UNK 0 1.862 0.631 0.196 0.00 0.00 H+0 HETATM 96 H UNK 0 0.319 1.131 -0.475 0.00 0.00 H+0 HETATM 97 H UNK 0 0.647 -2.486 1.846 0.00 0.00 H+0 HETATM 98 H UNK 0 2.111 -2.047 0.943 0.00 0.00 H+0 HETATM 99 H UNK 0 1.507 -1.016 2.189 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.673 -0.331 -0.207 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.515 -3.032 1.152 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.910 -2.302 0.409 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.937 -3.944 -1.047 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.000 -2.358 -1.790 0.00 0.00 H+0 HETATM 105 H UNK 0 1.747 -3.983 -0.321 0.00 0.00 H+0 HETATM 106 H UNK 0 0.433 -5.105 -0.685 0.00 0.00 H+0 HETATM 107 H UNK 0 0.270 -4.026 0.639 0.00 0.00 H+0 HETATM 108 H UNK 0 1.720 -1.652 -1.238 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.848 -0.222 -2.076 0.00 0.00 H+0 HETATM 110 H UNK 0 0.836 0.233 -2.295 0.00 0.00 H+0 HETATM 111 H UNK 0 0.135 -0.421 -4.423 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.089 -3.809 -5.543 0.00 0.00 H+0 HETATM 113 H UNK 0 0.653 -1.039 -6.481 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.932 -1.746 -6.434 0.00 0.00 H+0 HETATM 115 H UNK 0 2.083 -1.341 -8.426 0.00 0.00 H+0 HETATM 116 H UNK 0 1.286 -2.039 -9.841 0.00 0.00 H+0 HETATM 117 H UNK 0 0.521 -0.711 -8.959 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.545 -3.677 -7.985 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.575 -2.078 -8.743 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.822 -3.440 -9.584 0.00 0.00 H+0 HETATM 121 H UNK 0 0.572 -4.773 -7.498 0.00 0.00 H+0 HETATM 122 H UNK 0 1.565 -4.245 -8.836 0.00 0.00 H+0 HETATM 123 H UNK 0 2.898 -4.827 -6.852 0.00 0.00 H+0 HETATM 124 H UNK 0 3.153 -3.180 -7.352 0.00 0.00 H+0 HETATM 125 H UNK 0 5.073 -0.815 -4.825 0.00 0.00 H+0 HETATM 126 H UNK 0 5.360 0.944 -3.184 0.00 0.00 H+0 HETATM 127 H UNK 0 3.536 1.282 -1.586 0.00 0.00 H+0 HETATM 128 H UNK 0 4.280 0.165 -0.433 0.00 0.00 H+0 HETATM 129 H UNK 0 3.604 2.933 -0.015 0.00 0.00 H+0 HETATM 130 H UNK 0 2.886 2.823 2.277 0.00 0.00 H+0 HETATM 131 H UNK 0 3.179 1.944 4.565 0.00 0.00 H+0 HETATM 132 H UNK 0 3.255 0.616 3.388 0.00 0.00 H+0 HETATM 133 H UNK 0 5.492 0.714 3.477 0.00 0.00 H+0 HETATM 134 H UNK 0 5.700 3.498 3.373 0.00 0.00 H+0 HETATM 135 H UNK 0 4.205 4.033 4.885 0.00 0.00 H+0 HETATM 136 H UNK 0 5.519 5.565 2.076 0.00 0.00 H+0 HETATM 137 H UNK 0 3.242 5.609 2.340 0.00 0.00 H+0 HETATM 138 H UNK 0 6.472 3.723 0.763 0.00 0.00 H+0 HETATM 139 H UNK 0 4.525 5.352 -0.451 0.00 0.00 H+0 HETATM 140 H UNK 0 6.500 -0.993 -1.078 0.00 0.00 H+0 HETATM 141 H UNK 0 7.002 1.382 -1.091 0.00 0.00 H+0 HETATM 142 H UNK 0 7.544 -0.427 -3.902 0.00 0.00 H+0 HETATM 143 H UNK 0 8.938 -1.041 -2.181 0.00 0.00 H+0 HETATM 144 H UNK 0 6.148 -2.975 -2.916 0.00 0.00 H+0 HETATM 145 H UNK 0 7.804 -3.015 -4.516 0.00 0.00 H+0 HETATM 146 H UNK 0 3.259 -4.861 -4.416 0.00 0.00 H+0 HETATM 147 H UNK 0 1.647 -5.400 -4.794 0.00 0.00 H+0 HETATM 148 H UNK 0 1.849 -5.098 -2.429 0.00 0.00 H+0 HETATM 149 H UNK 0 2.492 -3.474 -2.580 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.447 -5.261 -4.108 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.791 -5.427 -2.415 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.705 -4.266 -3.393 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.253 -0.933 3.425 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.620 -2.024 3.152 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.820 -0.551 4.083 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.723 -1.079 1.881 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.585 0.437 0.989 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.151 1.222 3.348 0.00 0.00 H+0 HETATM 159 H UNK 0 1.242 5.308 3.812 0.00 0.00 H+0 HETATM 160 H UNK 0 0.455 4.588 5.199 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.004 6.063 2.932 0.00 0.00 H+0 HETATM 162 H UNK 0 0.217 7.497 4.215 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.995 5.705 4.092 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.849 6.532 6.022 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.805 2.688 3.915 0.00 0.00 H+0 HETATM 166 H UNK 0 -7.587 3.096 5.260 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.169 0.614 5.222 0.00 0.00 H+0 HETATM 168 H UNK 0 -6.360 0.056 3.559 0.00 0.00 H+0 HETATM 169 H UNK 0 -9.374 -0.349 1.657 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.630 -0.517 1.592 0.00 0.00 H+0 HETATM 171 H UNK 0 -9.599 -2.238 3.220 0.00 0.00 H+0 HETATM 172 H UNK 0 -8.603 -3.876 1.926 0.00 0.00 H+0 HETATM 173 H UNK 0 -6.555 -2.543 3.033 0.00 0.00 H+0 HETATM 174 H UNK 0 -7.045 -3.917 4.825 0.00 0.00 H+0 HETATM 175 H UNK 0 -8.228 -1.576 5.419 0.00 0.00 H+0 HETATM 176 H UNK 0 -6.147 -1.236 6.279 0.00 0.00 H+0 HETATM 177 H UNK 0 -6.728 1.786 7.573 0.00 0.00 H+0 HETATM 178 H UNK 0 -5.713 0.033 8.563 0.00 0.00 H+0 CONECT 1 2 85 86 87 CONECT 2 3 83 1 88 CONECT 3 4 2 CONECT 4 5 70 3 89 CONECT 5 4 6 CONECT 6 7 68 5 90 CONECT 7 6 64 8 91 CONECT 8 9 7 CONECT 9 10 60 8 92 CONECT 10 9 11 93 94 CONECT 11 10 12 95 96 CONECT 12 11 14 19 13 CONECT 13 12 97 98 99 CONECT 14 60 12 15 100 CONECT 15 14 16 101 102 CONECT 16 15 17 103 104 CONECT 17 16 19 58 18 CONECT 18 17 105 106 107 CONECT 19 17 20 12 108 CONECT 20 19 21 109 110 CONECT 21 22 20 111 CONECT 22 21 58 23 CONECT 23 22 30 24 112 CONECT 24 23 25 113 114 CONECT 25 28 24 26 27 CONECT 26 25 115 116 117 CONECT 27 25 118 119 120 CONECT 28 29 25 121 122 CONECT 29 30 28 123 124 CONECT 30 56 23 29 31 CONECT 31 30 33 32 CONECT 32 31 CONECT 33 31 34 CONECT 34 54 35 33 125 CONECT 35 36 34 CONECT 36 50 35 37 126 CONECT 37 38 36 127 128 CONECT 38 37 39 CONECT 39 48 40 38 129 CONECT 40 41 39 CONECT 41 44 40 42 130 CONECT 42 43 41 131 132 CONECT 43 42 133 CONECT 44 45 46 41 134 CONECT 45 44 135 CONECT 46 48 44 47 136 CONECT 47 46 137 CONECT 48 49 39 46 138 CONECT 49 48 139 CONECT 50 52 36 51 140 CONECT 51 50 141 CONECT 52 54 50 53 142 CONECT 53 52 143 CONECT 54 34 52 55 144 CONECT 55 54 145 CONECT 56 57 30 146 147 CONECT 57 58 56 148 149 CONECT 58 17 22 57 59 CONECT 59 58 150 151 152 CONECT 60 9 14 61 62 CONECT 61 60 153 154 155 CONECT 62 60 63 156 157 CONECT 63 62 158 CONECT 64 65 7 CONECT 65 66 64 159 160 CONECT 66 68 65 67 161 CONECT 67 66 162 CONECT 68 6 66 69 163 CONECT 69 68 164 CONECT 70 72 4 71 165 CONECT 71 70 166 CONECT 72 73 83 70 167 CONECT 73 72 74 CONECT 74 81 75 73 168 CONECT 75 74 76 CONECT 76 75 77 169 170 CONECT 77 76 79 78 171 CONECT 78 77 172 CONECT 79 81 77 80 173 CONECT 80 79 174 CONECT 81 79 74 82 175 CONECT 82 81 176 CONECT 83 72 2 84 177 CONECT 84 83 178 CONECT 85 1 CONECT 86 1 CONECT 87 1 CONECT 88 2 CONECT 89 4 CONECT 90 6 CONECT 91 7 CONECT 92 9 CONECT 93 10 CONECT 94 10 CONECT 95 11 CONECT 96 11 CONECT 97 13 CONECT 98 13 CONECT 99 13 CONECT 100 14 CONECT 101 15 CONECT 102 15 CONECT 103 16 CONECT 104 16 CONECT 105 18 CONECT 106 18 CONECT 107 18 CONECT 108 19 CONECT 109 20 CONECT 110 20 CONECT 111 21 CONECT 112 23 CONECT 113 24 CONECT 114 24 CONECT 115 26 CONECT 116 26 CONECT 117 26 CONECT 118 27 CONECT 119 27 CONECT 120 27 CONECT 121 28 CONECT 122 28 CONECT 123 29 CONECT 124 29 CONECT 125 34 CONECT 126 36 CONECT 127 37 CONECT 128 37 CONECT 129 39 CONECT 130 41 CONECT 131 42 CONECT 132 42 CONECT 133 43 CONECT 134 44 CONECT 135 45 CONECT 136 46 CONECT 137 47 CONECT 138 48 CONECT 139 49 CONECT 140 50 CONECT 141 51 CONECT 142 52 CONECT 143 53 CONECT 144 54 CONECT 145 55 CONECT 146 56 CONECT 147 56 CONECT 148 57 CONECT 149 57 CONECT 150 59 CONECT 151 59 CONECT 152 59 CONECT 153 61 CONECT 154 61 CONECT 155 61 CONECT 156 62 CONECT 157 62 CONECT 158 63 CONECT 159 65 CONECT 160 65 CONECT 161 66 CONECT 162 67 CONECT 163 68 CONECT 164 69 CONECT 165 70 CONECT 166 71 CONECT 167 72 CONECT 168 74 CONECT 169 76 CONECT 170 76 CONECT 171 77 CONECT 172 78 CONECT 173 79 CONECT 174 80 CONECT 175 81 CONECT 176 82 CONECT 177 83 CONECT 178 84 MASTER 0 0 0 0 0 0 0 0 178 0 374 0 END SMILES for NP0029693 (leucanthoside A)[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])[C@]2([H])O[C@]([H])(OC(=O)[C@@]34C([H])([H])C([H])([H])[C@@]5(C(=C([H])C([H])([H])[C@@]6([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]9([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[H])[C@@]8([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]7([H])C([H])([H])C([H])([H])[C@@]56C([H])([H])[H])[C@@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0029693 (leucanthoside A)InChI=1S/C58H94O26/c1-24-34(63)45(82-48-41(70)35(64)27(61)20-75-48)44(73)50(78-24)83-46-36(65)28(62)21-76-51(46)81-33-11-12-54(4)31(55(33,5)23-60)10-13-57(7)32(54)9-8-25-26-18-53(2,3)14-16-58(26,17-15-56(25,57)6)52(74)84-49-43(72)40(69)38(67)30(80-49)22-77-47-42(71)39(68)37(66)29(19-59)79-47/h8,24,26-51,59-73H,9-23H2,1-7H3/t24-,26+,27+,28-,29-,30-,31+,32-,33-,34-,35-,36-,37-,38-,39-,40+,41+,42-,43-,44+,45+,46+,47-,48-,49+,50-,51-,54-,55-,56+,57+,58-/m0/s1 3D Structure for NP0029693 (leucanthoside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C58H94O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1207.3640 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1206.60333 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bS,14bR)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bS,14bR)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])[C@]2([H])O[C@]([H])(OC(=O)[C@@]34C([H])([H])C([H])([H])[C@@]5(C(=C([H])C([H])([H])[C@@]6([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]9([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[H])[C@@]8([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]7([H])C([H])([H])C([H])([H])[C@@]56C([H])([H])[H])[C@@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H94O26/c1-24-34(63)45(82-48-41(70)35(64)27(61)20-75-48)44(73)50(78-24)83-46-36(65)28(62)21-76-51(46)81-33-11-12-54(4)31(55(33,5)23-60)10-13-57(7)32(54)9-8-25-26-18-53(2,3)14-16-58(26,17-15-56(25,57)6)52(74)84-49-43(72)40(69)38(67)30(80-49)22-77-47-42(71)39(68)37(66)29(19-59)79-47/h8,24,26-51,59-73H,9-23H2,1-7H3/t24-,26+,27+,28-,29-,30-,31+,32-,33-,34-,35-,36-,37-,38-,39-,40+,41+,42-,43-,44+,45+,46+,47-,48-,49+,50-,51-,54-,55-,56+,57+,58-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DQDTUCJCIHGIOL-FMQPVGLASA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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