Showing NP-Card for bodinioside C (NP0041698)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 23:33:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:16:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0041698 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | bodinioside C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | bodinioside C is found in Elsholtzia bodinieri. It was first documented in 2012 (Li, H.-Z., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0041698 (bodinioside C)
Mrv1652306212101333D
182191 0 0 0 0 999 V2000
-7.1700 -1.3232 2.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0975 -0.2649 2.8931 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8078 -0.7268 2.4942 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2539 -1.7895 3.2794 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8365 -1.7955 3.0711 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4492 -2.1269 1.7281 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1399 -1.3794 1.3928 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3492 0.0381 1.3691 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8855 0.7296 2.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5150 0.2131 3.4846 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8383 2.2538 2.1880 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0005 2.8893 2.9806 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3608 2.6708 2.3250 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4254 3.1561 0.8661 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3757 4.6954 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7666 2.7054 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2691 2.5372 0.0469 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8690 2.6928 0.6985 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3293 2.1256 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1809 1.5079 -1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2866 0.9753 -2.1356 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7094 1.3985 -1.7044 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8823 0.7283 -2.5812 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4836 -0.6955 -3.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0198 1.6123 -3.8586 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2475 1.3377 -4.7122 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5381 1.4998 -3.9082 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6923 1.2420 -4.7169 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9650 2.2247 -5.7224 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3078 1.8537 -6.9364 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5790 2.7539 -8.0054 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0683 2.7732 -8.3416 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3584 3.7112 -9.3803 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8566 3.1664 -7.0923 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2672 3.0746 -7.3480 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4947 2.2606 -5.9168 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1464 2.7482 -4.7324 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5817 0.5528 -2.6719 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7826 -0.9236 -3.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8497 0.9074 -1.8204 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0828 0.5674 -2.4442 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2551 0.6998 -1.7948 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2848 1.9129 -0.8388 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2855 1.7324 0.3020 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8455 1.3470 -0.1415 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6121 -0.1176 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7367 2.3587 0.5111 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0639 3.8535 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7200 2.1965 2.0644 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4974 2.7796 2.7802 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6885 -1.7488 0.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3111 -3.1197 0.0140 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2977 -3.3905 -1.3690 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8898 -4.6933 -1.4007 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3078 -4.6334 -1.1518 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9499 -4.2213 -2.3572 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3484 -4.5601 -2.4761 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4868 -5.6430 -3.5547 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9478 -5.1545 -4.7852 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0201 -4.9467 -1.1511 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0486 -3.7828 -0.3046 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2547 -6.0517 -0.4101 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7849 -7.3359 -0.7698 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7501 -6.0360 -0.7122 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0412 -6.4918 0.4521 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5387 -4.0056 0.2645 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1975 -5.3993 0.2802 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1934 -3.6425 1.6058 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4187 -4.3858 1.7123 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4843 -1.6098 4.7984 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5652 -2.4401 5.2740 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8406 -0.1627 5.1162 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1116 -0.0692 6.5328 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0874 0.2830 4.3339 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0198 1.7244 4.2814 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2663 2.3755 4.5132 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3838 3.4424 3.5676 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6028 4.1892 3.7226 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6252 5.2357 2.6045 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5585 4.5841 1.3369 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6699 4.8398 5.1126 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9150 5.5042 5.3457 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5172 3.7546 6.1839 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4506 4.3512 7.4885 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2543 2.9304 5.9489 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1757 1.8776 6.9248 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1225 -1.6726 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0449 -2.2054 3.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1687 -0.9140 2.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3277 0.5624 2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6861 -2.7381 2.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2283 -1.8216 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3494 -1.6382 2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8293 3.9663 3.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0366 2.4790 3.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1270 3.1796 2.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5988 1.6025 2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4531 5.0480 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4497 5.1039 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2072 5.1371 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6141 3.1156 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8611 1.6137 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8590 3.0377 -0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4903 1.4782 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2562 3.0046 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7030 3.7794 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8088 1.3394 -1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1745 -0.1133 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1106 1.3049 -3.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7677 2.4666 -1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3375 -1.3740 -2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2158 -1.1567 -3.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5636 -0.6898 -3.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0622 2.6726 -3.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1257 1.5078 -4.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1946 0.3523 -5.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2373 2.0508 -5.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5986 2.5343 -3.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6107 3.2085 -5.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2101 3.7563 -7.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0066 2.4266 -8.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4016 1.7857 -8.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9312 3.3856 -10.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6719 4.2169 -6.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4075 3.5606 -8.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8770 1.2464 -6.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0923 2.8158 -4.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7945 -1.1137 -3.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6188 -1.6142 -2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1327 -1.2172 -3.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8233 0.3731 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9018 1.9807 -1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0647 0.9646 -3.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2414 -0.1863 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2543 2.0375 -0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0915 2.8459 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6892 0.9612 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3114 2.6362 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8565 -0.2497 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5807 -0.4447 0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2553 -0.8262 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3632 4.5378 0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0549 4.1563 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0050 4.0776 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7625 1.1438 2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6199 2.6508 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5681 2.5323 3.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5307 3.8751 2.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4552 -3.3311 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0158 -2.6091 -1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.4980 -3.9086 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8176 -3.6451 -2.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9327 -6.5509 -3.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1685 -5.3189 1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6024 -1.9244 5.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6742 -2.1719 6.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9887 0.4962 4.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6186 0.7605 6.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9917 -0.0216 4.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1018 1.6814 4.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4491 3.5069 3.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5404 5.8336 2.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7621 5.9062 2.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7995 3.9705 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8693 5.5794 5.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9073 6.3484 4.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3993 3.1019 6.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2232 4.9499 7.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3651 3.5548 6.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3714 2.3164 7.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
23 25 1 0 0 0 0
40 41 1 0 0 0 0
34 35 1 0 0 0 0
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25 26 1 0 0 0 0
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23 42 1 0 0 0 0
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M END
3D MOL for NP0041698 (bodinioside C)
RDKit 3D
182191 0 0 0 0 0 0 0 0999 V2000
-7.1700 -1.3232 2.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0975 -0.2649 2.8931 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8078 -0.7268 2.4942 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2539 -1.7895 3.2794 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8365 -1.7955 3.0711 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4492 -2.1269 1.7281 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1399 -1.3794 1.3928 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3492 0.0381 1.3691 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8855 0.7296 2.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5150 0.2131 3.4846 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8383 2.2538 2.1880 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0005 2.8893 2.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3608 2.6708 2.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4254 3.1561 0.8661 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3757 4.6954 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7666 2.7054 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2691 2.5372 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8690 2.6928 0.6985 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3293 2.1256 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1809 1.5079 -1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2866 0.9753 -2.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7094 1.3985 -1.7044 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8823 0.7283 -2.5812 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4836 -0.6955 -3.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0198 1.6123 -3.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.5381 1.4998 -3.9082 C 0 0 2 0 0 0 0 0 0 0 0 0
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9.0683 2.7732 -8.3416 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3584 3.7112 -9.3803 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8566 3.1664 -7.0923 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2672 3.0746 -7.3480 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4947 2.2606 -5.9168 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.7625 1.1438 2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6199 2.6508 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5681 2.5323 3.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
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58155 1 0
57153 1 6
59156 1 0
M END
3D SDF for NP0041698 (bodinioside C)
Mrv1652306212101333D
182191 0 0 0 0 999 V2000
-7.1700 -1.3232 2.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0975 -0.2649 2.8931 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8078 -0.7268 2.4942 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2539 -1.7895 3.2794 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8365 -1.7955 3.0711 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4492 -2.1269 1.7281 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1399 -1.3794 1.3928 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3492 0.0381 1.3691 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8855 0.7296 2.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5150 0.2131 3.4846 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8383 2.2538 2.1880 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0005 2.8893 2.9806 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3608 2.6708 2.3250 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4254 3.1561 0.8661 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3757 4.6954 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7666 2.7054 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2691 2.5372 0.0469 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8690 2.6928 0.6985 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3293 2.1256 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1809 1.5079 -1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2866 0.9753 -2.1356 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7094 1.3985 -1.7044 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8823 0.7283 -2.5812 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4836 -0.6955 -3.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0198 1.6123 -3.8586 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2475 1.3377 -4.7122 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5381 1.4998 -3.9082 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6923 1.2420 -4.7169 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9650 2.2247 -5.7224 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3078 1.8537 -6.9364 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5790 2.7539 -8.0054 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0683 2.7732 -8.3416 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3584 3.7112 -9.3803 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8566 3.1664 -7.0923 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2672 3.0746 -7.3480 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.5817 0.5528 -2.6719 C 0 0 1 0 0 0 0 0 0 0 0 0
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7.8497 0.9074 -1.8204 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0828 0.5674 -2.4442 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2551 0.6998 -1.7948 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2848 1.9129 -0.8388 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2855 1.7324 0.3020 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8455 1.3470 -0.1415 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6121 -0.1176 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7367 2.3587 0.5111 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0639 3.8535 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7200 2.1965 2.0644 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4974 2.7796 2.7802 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6885 -1.7488 0.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3111 -3.1197 0.0140 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2977 -3.3905 -1.3690 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.3078 -4.6334 -1.1518 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.9478 -5.1545 -4.7852 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0201 -4.9467 -1.1511 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.2547 -6.0517 -0.4101 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7849 -7.3359 -0.7698 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7501 -6.0360 -0.7122 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0412 -6.4918 0.4521 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5387 -4.0056 0.2645 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1975 -5.3993 0.2802 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1934 -3.6425 1.6058 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4187 -4.3858 1.7123 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4843 -1.6098 4.7984 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5652 -2.4401 5.2740 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8406 -0.1627 5.1162 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1116 -0.0692 6.5328 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0874 0.2830 4.3339 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0198 1.7244 4.2814 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2663 2.3755 4.5132 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3838 3.4424 3.5676 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6028 4.1892 3.7226 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6252 5.2357 2.6045 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5585 4.5841 1.3369 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6699 4.8398 5.1126 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9150 5.5042 5.3457 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5172 3.7546 6.1839 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4506 4.3512 7.4885 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2543 2.9304 5.9489 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1757 1.8776 6.9248 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1225 -1.6726 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0449 -2.2054 3.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1687 -0.9140 2.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3277 0.5624 2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6861 -2.7381 2.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2283 -1.8216 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3494 -1.6382 2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8293 3.9663 3.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0366 2.4790 3.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1270 3.1796 2.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5988 1.6025 2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4531 5.0480 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4497 5.1039 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2072 5.1371 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6141 3.1156 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8611 1.6137 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8590 3.0377 -0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4903 1.4782 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2562 3.0046 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7030 3.7794 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8088 1.3394 -1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1745 -0.1133 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1106 1.3049 -3.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7677 2.4666 -1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3375 -1.3740 -2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2158 -1.1567 -3.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5636 -0.6898 -3.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0622 2.6726 -3.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1257 1.5078 -4.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1946 0.3523 -5.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2373 2.0508 -5.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5986 2.5343 -3.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6107 3.2085 -5.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2101 3.7563 -7.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0066 2.4266 -8.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4016 1.7857 -8.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9312 3.3856 -10.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6719 4.2169 -6.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4075 3.5606 -8.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8770 1.2464 -6.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0923 2.8158 -4.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7945 -1.1137 -3.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6188 -1.6142 -2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1327 -1.2172 -3.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8233 0.3731 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9018 1.9807 -1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0647 0.9646 -3.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2414 -0.1863 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2543 2.0375 -0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0915 2.8459 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6892 0.9612 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3114 2.6362 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8565 -0.2497 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5807 -0.4447 0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2553 -0.8262 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3632 4.5378 0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0549 4.1563 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0050 4.0776 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7625 1.1438 2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6199 2.6508 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5681 2.5323 3.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5307 3.8751 2.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4552 -3.3311 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0158 -2.6091 -1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4881 -3.3630 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4980 -3.9086 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8176 -3.6451 -2.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5357 -5.9041 -3.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9327 -6.5509 -3.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0934 -4.7395 -4.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0602 -5.2487 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7108 -3.1700 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4218 -5.9446 0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3291 -7.9810 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5119 -6.7591 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0944 -6.3064 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2819 -3.8655 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8533 -5.6036 -0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5677 -3.9819 2.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1685 -5.3189 1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6024 -1.9244 5.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6742 -2.1719 6.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9887 0.4962 4.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6186 0.7605 6.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9917 -0.0216 4.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1018 1.6814 4.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4491 3.5069 3.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5404 5.8336 2.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7621 5.9062 2.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7995 3.9705 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8693 5.5794 5.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9073 6.3484 4.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3993 3.1019 6.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2232 4.9499 7.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3651 3.5548 6.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3714 2.3164 7.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
23 25 1 0 0 0 0
40 41 1 0 0 0 0
34 35 1 0 0 0 0
9 10 2 0 0 0 0
25 26 1 0 0 0 0
9 8 1 0 0 0 0
36 37 1 0 0 0 0
42 38 1 0 0 0 0
23 42 1 0 0 0 0
38 27 1 0 0 0 0
47 48 1 1 0 0 0
26 27 1 0 0 0 0
19 47 1 0 0 0 0
29 36 1 0 0 0 0
36 34 1 0 0 0 0
34 32 1 0 0 0 0
76 85 1 0 0 0 0
85 83 1 0 0 0 0
83 81 1 0 0 0 0
81 78 1 0 0 0 0
78 77 1 0 0 0 0
77 76 1 0 0 0 0
81 82 1 0 0 0 0
83 84 1 0 0 0 0
85 86 1 0 0 0 0
23 22 1 0 0 0 0
79 80 1 0 0 0 0
19 18 1 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 11 1 0 0 0 0
42 43 1 0 0 0 0
11 9 1 6 0 0 0
43 44 1 0 0 0 0
38 39 1 6 0 0 0
18 11 1 0 0 0 0
44 45 1 0 0 0 0
70 72 1 0 0 0 0
72 74 1 0 0 0 0
74 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 70 1 0 0 0 0
4 5 1 0 0 0 0
2 1 1 0 0 0 0
74 75 1 0 0 0 0
72 73 1 0 0 0 0
22 45 1 0 0 0 0
32 31 1 0 0 0 0
31 30 1 0 0 0 0
30 29 1 0 0 0 0
18 17 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 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 52 1 0 0 0 0
52 51 1 0 0 0 0
51 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
14 17 1 0 0 0 0
53 54 1 0 0 0 0
22 21 1 0 0 0 0
14 15 1 1 0 0 0
45 47 1 0 0 0 0
14 16 1 0 0 0 0
19 20 2 0 0 0 0
38 40 1 0 0 0 0
27 28 1 0 0 0 0
20 21 1 0 0 0 0
23 24 1 6 0 0 0
32 33 1 0 0 0 0
55 64 1 0 0 0 0
64 62 1 0 0 0 0
62 60 1 0 0 0 0
60 57 1 0 0 0 0
57 56 1 0 0 0 0
56 55 1 0 0 0 0
60 61 1 0 0 0 0
62 63 1 0 0 0 0
64 65 1 0 0 0 0
45 46 1 1 0 0 0
58 59 1 0 0 0 0
29 28 1 0 0 0 0
78 79 1 0 0 0 0
76 75 1 0 0 0 0
70 71 1 0 0 0 0
52 53 1 0 0 0 0
7 8 1 0 0 0 0
57 58 1 0 0 0 0
55 54 1 0 0 0 0
29119 1 1 0 0 0
32122 1 6 0 0 0
33123 1 0 0 0 0
34124 1 1 0 0 0
35125 1 0 0 0 0
36126 1 6 0 0 0
37127 1 0 0 0 0
31120 1 0 0 0 0
31121 1 0 0 0 0
42134 1 1 0 0 0
43135 1 0 0 0 0
43136 1 0 0 0 0
44137 1 0 0 0 0
44138 1 0 0 0 0
22110 1 6 0 0 0
20107 1 0 0 0 0
21108 1 0 0 0 0
21109 1 0 0 0 0
25114 1 0 0 0 0
25115 1 0 0 0 0
26116 1 0 0 0 0
26117 1 0 0 0 0
27118 1 1 0 0 0
48142 1 0 0 0 0
48143 1 0 0 0 0
48144 1 0 0 0 0
49145 1 0 0 0 0
49146 1 0 0 0 0
50147 1 0 0 0 0
50148 1 0 0 0 0
39128 1 0 0 0 0
39129 1 0 0 0 0
39130 1 0 0 0 0
18106 1 1 0 0 0
12 94 1 0 0 0 0
12 95 1 0 0 0 0
13 96 1 0 0 0 0
13 97 1 0 0 0 0
17104 1 0 0 0 0
17105 1 0 0 0 0
15 98 1 0 0 0 0
15 99 1 0 0 0 0
15100 1 0 0 0 0
16101 1 0 0 0 0
16102 1 0 0 0 0
16103 1 0 0 0 0
40131 1 0 0 0 0
40132 1 0 0 0 0
24111 1 0 0 0 0
24112 1 0 0 0 0
24113 1 0 0 0 0
46139 1 0 0 0 0
46140 1 0 0 0 0
46141 1 0 0 0 0
41133 1 0 0 0 0
76172 1 1 0 0 0
81177 1 6 0 0 0
82178 1 0 0 0 0
83179 1 1 0 0 0
84180 1 0 0 0 0
85181 1 6 0 0 0
86182 1 0 0 0 0
79174 1 0 0 0 0
79175 1 0 0 0 0
78173 1 6 0 0 0
80176 1 0 0 0 0
71168 1 0 0 0 0
70167 1 1 0 0 0
2 90 1 6 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
4 91 1 6 0 0 0
74171 1 1 0 0 0
72169 1 1 0 0 0
73170 1 0 0 0 0
7 93 1 1 0 0 0
66163 1 6 0 0 0
67164 1 0 0 0 0
68165 1 1 0 0 0
69166 1 0 0 0 0
6 92 1 6 0 0 0
53150 1 0 0 0 0
53151 1 0 0 0 0
52149 1 1 0 0 0
55152 1 1 0 0 0
60157 1 6 0 0 0
61158 1 0 0 0 0
62159 1 1 0 0 0
63160 1 0 0 0 0
64161 1 6 0 0 0
65162 1 0 0 0 0
58154 1 0 0 0 0
58155 1 0 0 0 0
57153 1 6 0 0 0
59156 1 0 0 0 0
M END
> <DATABASE_ID>
NP0041698
> <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[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[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@@]3([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/C59H96O27/c1-24-46(84-51-44(74)39(69)36(66)29(20-61)81-51)41(71)45(75)50(79-24)85-47-40(70)37(67)30(22-78-48-43(73)38(68)35(65)28(19-60)80-48)82-52(47)86-53(76)59-16-14-54(2,3)18-26(59)25-8-9-32-55(4)12-11-33(83-49-42(72)34(64)27(63)21-77-49)56(5,23-62)31(55)10-13-58(32,7)57(25,6)15-17-59/h8,24,26-52,60-75H,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-,52-,55-,56-,57+,58+,59-/m0/s1
> <INCHI_KEY>
LBCLQHYKDVEZAK-PRXOGFFSSA-N
> <FORMULA>
C59H96O27
> <MOLECULAR_WEIGHT>
1237.39
> <EXACT_MASS>
1236.613897831
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
182
> <JCHEM_AVERAGE_POLARIZABILITY>
129.9024542654708
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aS,9R,10S,12aR,12bR,14bR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-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>
0.24
> <JCHEM_LOGP>
-2.360103490666669
> <ALOGPS_LOGS>
-2.79
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.085469621151299
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.676023511426678
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678613072130494
> <JCHEM_POLAR_SURFACE_AREA>
433.0500000000001
> <JCHEM_REFRACTIVITY>
289.9774
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.02e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aS,9R,10S,12aR,12bR,14bR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0041698 (bodinioside C)
RDKit 3D
182191 0 0 0 0 0 0 0 0999 V2000
-7.1700 -1.3232 2.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0975 -0.2649 2.8931 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8078 -0.7268 2.4942 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2539 -1.7895 3.2794 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8365 -1.7955 3.0711 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4492 -2.1269 1.7281 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1399 -1.3794 1.3928 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3492 0.0381 1.3691 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8855 0.7296 2.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5150 0.2131 3.4846 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8383 2.2538 2.1880 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0005 2.8893 2.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3608 2.6708 2.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4254 3.1561 0.8661 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3757 4.6954 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7666 2.7054 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2691 2.5372 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8690 2.6928 0.6985 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3293 2.1256 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1809 1.5079 -1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2866 0.9753 -2.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7094 1.3985 -1.7044 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8823 0.7283 -2.5812 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4836 -0.6955 -3.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0198 1.6123 -3.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2475 1.3377 -4.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5381 1.4998 -3.9082 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6923 1.2420 -4.7169 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9650 2.2247 -5.7224 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3078 1.8537 -6.9364 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5790 2.7539 -8.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0683 2.7732 -8.3416 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3584 3.7112 -9.3803 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8566 3.1664 -7.0923 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2672 3.0746 -7.3480 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4947 2.2606 -5.9168 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1464 2.7482 -4.7324 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5817 0.5528 -2.6719 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7826 -0.9236 -3.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8497 0.9074 -1.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0828 0.5674 -2.4442 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2551 0.6998 -1.7948 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2848 1.9129 -0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2855 1.7324 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8455 1.3470 -0.1415 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6121 -0.1176 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7367 2.3587 0.5111 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0639 3.8535 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7200 2.1965 2.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4974 2.7796 2.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6885 -1.7488 0.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3111 -3.1197 0.0140 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2977 -3.3905 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8898 -4.6933 -1.4007 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3078 -4.6334 -1.1518 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9499 -4.2213 -2.3572 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3484 -4.5601 -2.4761 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4868 -5.6430 -3.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0041698 (bodinioside C)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -7.170 -1.323 2.646 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.098 -0.265 2.893 0.00 0.00 C+0 HETATM 3 O UNK 0 -4.808 -0.727 2.494 0.00 0.00 O+0 HETATM 4 C UNK 0 -4.254 -1.790 3.279 0.00 0.00 C+0 HETATM 5 O UNK 0 -2.837 -1.796 3.071 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.449 -2.127 1.728 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.140 -1.379 1.393 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.349 0.038 1.369 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.886 0.730 2.435 0.00 0.00 C+0 HETATM 10 O UNK 0 -0.515 0.213 3.485 0.00 0.00 O+0 HETATM 11 C UNK 0 -0.838 2.254 2.188 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.001 2.889 2.981 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.361 2.671 2.325 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.425 3.156 0.866 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.376 4.695 0.803 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.767 2.705 0.254 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.269 2.537 0.047 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.869 2.693 0.699 0.00 0.00 C+0 HETATM 19 C UNK 0 0.329 2.126 -0.091 0.00 0.00 C+0 HETATM 20 C UNK 0 0.181 1.508 -1.278 0.00 0.00 C+0 HETATM 21 C UNK 0 1.287 0.975 -2.136 0.00 0.00 C+0 HETATM 22 C UNK 0 2.709 1.399 -1.704 0.00 0.00 C+0 HETATM 23 C UNK 0 3.882 0.728 -2.581 0.00 0.00 C+0 HETATM 24 C UNK 0 3.484 -0.696 -3.042 0.00 0.00 C+0 HETATM 25 C UNK 0 4.020 1.612 -3.859 0.00 0.00 C+0 HETATM 26 C UNK 0 5.247 1.338 -4.712 0.00 0.00 C+0 HETATM 27 C UNK 0 6.538 1.500 -3.908 0.00 0.00 C+0 HETATM 28 O UNK 0 7.692 1.242 -4.717 0.00 0.00 O+0 HETATM 29 C UNK 0 7.965 2.225 -5.722 0.00 0.00 C+0 HETATM 30 O UNK 0 7.308 1.854 -6.936 0.00 0.00 O+0 HETATM 31 C UNK 0 7.579 2.754 -8.005 0.00 0.00 C+0 HETATM 32 C UNK 0 9.068 2.773 -8.342 0.00 0.00 C+0 HETATM 33 O UNK 0 9.358 3.711 -9.380 0.00 0.00 O+0 HETATM 34 C UNK 0 9.857 3.166 -7.092 0.00 0.00 C+0 HETATM 35 O UNK 0 11.267 3.075 -7.348 0.00 0.00 O+0 HETATM 36 C UNK 0 9.495 2.261 -5.917 0.00 0.00 C+0 HETATM 37 O UNK 0 10.146 2.748 -4.732 0.00 0.00 O+0 HETATM 38 C UNK 0 6.582 0.553 -2.672 0.00 0.00 C+0 HETATM 39 C UNK 0 6.783 -0.924 -3.123 0.00 0.00 C+0 HETATM 40 C UNK 0 7.850 0.907 -1.820 0.00 0.00 C+0 HETATM 41 O UNK 0 9.083 0.567 -2.444 0.00 0.00 O+0 HETATM 42 C UNK 0 5.255 0.700 -1.795 0.00 0.00 C+0 HETATM 43 C UNK 0 5.285 1.913 -0.839 0.00 0.00 C+0 HETATM 44 C UNK 0 4.285 1.732 0.302 0.00 0.00 C+0 HETATM 45 C UNK 0 2.845 1.347 -0.142 0.00 0.00 C+0 HETATM 46 C UNK 0 2.612 -0.118 0.343 0.00 0.00 C+0 HETATM 47 C UNK 0 1.737 2.359 0.511 0.00 0.00 C+0 HETATM 48 C UNK 0 2.064 3.853 0.196 0.00 0.00 C+0 HETATM 49 C UNK 0 1.720 2.196 2.064 0.00 0.00 C+0 HETATM 50 C UNK 0 0.497 2.780 2.780 0.00 0.00 C+0 HETATM 51 O UNK 0 -0.689 -1.749 0.080 0.00 0.00 O+0 HETATM 52 C UNK 0 -0.311 -3.120 0.014 0.00 0.00 C+0 HETATM 53 C UNK 0 0.298 -3.390 -1.369 0.00 0.00 C+0 HETATM 54 O UNK 0 0.890 -4.693 -1.401 0.00 0.00 O+0 HETATM 55 C UNK 0 2.308 -4.633 -1.152 0.00 0.00 C+0 HETATM 56 O UNK 0 2.950 -4.221 -2.357 0.00 0.00 O+0 HETATM 57 C UNK 0 4.348 -4.560 -2.476 0.00 0.00 C+0 HETATM 58 C UNK 0 4.487 -5.643 -3.555 0.00 0.00 C+0 HETATM 59 O UNK 0 3.948 -5.154 -4.785 0.00 0.00 O+0 HETATM 60 C UNK 0 5.020 -4.947 -1.151 0.00 0.00 C+0 HETATM 61 O UNK 0 5.049 -3.783 -0.305 0.00 0.00 O+0 HETATM 62 C UNK 0 4.255 -6.052 -0.410 0.00 0.00 C+0 HETATM 63 O UNK 0 4.785 -7.336 -0.770 0.00 0.00 O+0 HETATM 64 C UNK 0 2.750 -6.036 -0.712 0.00 0.00 C+0 HETATM 65 O UNK 0 2.041 -6.492 0.452 0.00 0.00 O+0 HETATM 66 C UNK 0 -1.539 -4.006 0.265 0.00 0.00 C+0 HETATM 67 O UNK 0 -1.198 -5.399 0.280 0.00 0.00 O+0 HETATM 68 C UNK 0 -2.193 -3.643 1.606 0.00 0.00 C+0 HETATM 69 O UNK 0 -3.419 -4.386 1.712 0.00 0.00 O+0 HETATM 70 C UNK 0 -4.484 -1.610 4.798 0.00 0.00 C+0 HETATM 71 O UNK 0 -5.565 -2.440 5.274 0.00 0.00 O+0 HETATM 72 C UNK 0 -4.841 -0.163 5.116 0.00 0.00 C+0 HETATM 73 O UNK 0 -5.112 -0.069 6.533 0.00 0.00 O+0 HETATM 74 C UNK 0 -6.087 0.283 4.334 0.00 0.00 C+0 HETATM 75 O UNK 0 -6.020 1.724 4.281 0.00 0.00 O+0 HETATM 76 C UNK 0 -7.266 2.376 4.513 0.00 0.00 C+0 HETATM 77 O UNK 0 -7.384 3.442 3.568 0.00 0.00 O+0 HETATM 78 C UNK 0 -8.603 4.189 3.723 0.00 0.00 C+0 HETATM 79 C UNK 0 -8.625 5.236 2.604 0.00 0.00 C+0 HETATM 80 O UNK 0 -8.559 4.584 1.337 0.00 0.00 O+0 HETATM 81 C UNK 0 -8.670 4.840 5.113 0.00 0.00 C+0 HETATM 82 O UNK 0 -9.915 5.504 5.346 0.00 0.00 O+0 HETATM 83 C UNK 0 -8.517 3.755 6.184 0.00 0.00 C+0 HETATM 84 O UNK 0 -8.451 4.351 7.489 0.00 0.00 O+0 HETATM 85 C UNK 0 -7.254 2.930 5.949 0.00 0.00 C+0 HETATM 86 O UNK 0 -7.176 1.878 6.925 0.00 0.00 O+0 HETATM 87 H UNK 0 -7.122 -1.673 1.609 0.00 0.00 H+0 HETATM 88 H UNK 0 -7.045 -2.205 3.277 0.00 0.00 H+0 HETATM 89 H UNK 0 -8.169 -0.914 2.829 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.328 0.562 2.210 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.686 -2.738 2.949 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.228 -1.822 1.018 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.349 -1.638 2.109 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.829 3.966 3.099 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.037 2.479 3.999 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.127 3.180 2.923 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.599 1.603 2.367 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.453 5.048 -0.232 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.450 5.104 1.217 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.207 5.137 1.364 0.00 0.00 H+0 HETATM 101 H UNK 0 -5.614 3.116 0.814 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.861 1.614 0.263 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.859 3.038 -0.786 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.490 1.478 -0.128 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.256 3.005 -0.948 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.703 3.779 0.691 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.809 1.339 -1.694 0.00 0.00 H+0 HETATM 108 H UNK 0 1.175 -0.113 -2.122 0.00 0.00 H+0 HETATM 109 H UNK 0 1.111 1.305 -3.166 0.00 0.00 H+0 HETATM 110 H UNK 0 2.768 2.467 -1.947 0.00 0.00 H+0 HETATM 111 H UNK 0 3.337 -1.374 -2.200 0.00 0.00 H+0 HETATM 112 H UNK 0 4.216 -1.157 -3.698 0.00 0.00 H+0 HETATM 113 H UNK 0 2.564 -0.690 -3.636 0.00 0.00 H+0 HETATM 114 H UNK 0 4.062 2.673 -3.576 0.00 0.00 H+0 HETATM 115 H UNK 0 3.126 1.508 -4.486 0.00 0.00 H+0 HETATM 116 H UNK 0 5.195 0.352 -5.186 0.00 0.00 H+0 HETATM 117 H UNK 0 5.237 2.051 -5.544 0.00 0.00 H+0 HETATM 118 H UNK 0 6.599 2.534 -3.543 0.00 0.00 H+0 HETATM 119 H UNK 0 7.611 3.208 -5.387 0.00 0.00 H+0 HETATM 120 H UNK 0 7.210 3.756 -7.755 0.00 0.00 H+0 HETATM 121 H UNK 0 7.007 2.427 -8.880 0.00 0.00 H+0 HETATM 122 H UNK 0 9.402 1.786 -8.683 0.00 0.00 H+0 HETATM 123 H UNK 0 8.931 3.386 -10.194 0.00 0.00 H+0 HETATM 124 H UNK 0 9.672 4.217 -6.834 0.00 0.00 H+0 HETATM 125 H UNK 0 11.408 3.561 -8.185 0.00 0.00 H+0 HETATM 126 H UNK 0 9.877 1.246 -6.088 0.00 0.00 H+0 HETATM 127 H UNK 0 11.092 2.816 -4.973 0.00 0.00 H+0 HETATM 128 H UNK 0 7.795 -1.114 -3.497 0.00 0.00 H+0 HETATM 129 H UNK 0 6.619 -1.614 -2.289 0.00 0.00 H+0 HETATM 130 H UNK 0 6.133 -1.217 -3.945 0.00 0.00 H+0 HETATM 131 H UNK 0 7.823 0.373 -0.864 0.00 0.00 H+0 HETATM 132 H UNK 0 7.902 1.981 -1.613 0.00 0.00 H+0 HETATM 133 H UNK 0 9.065 0.965 -3.340 0.00 0.00 H+0 HETATM 134 H UNK 0 5.241 -0.186 -1.144 0.00 0.00 H+0 HETATM 135 H UNK 0 6.254 2.038 -0.352 0.00 0.00 H+0 HETATM 136 H UNK 0 5.091 2.846 -1.380 0.00 0.00 H+0 HETATM 137 H UNK 0 4.689 0.961 0.973 0.00 0.00 H+0 HETATM 138 H UNK 0 4.311 2.636 0.914 0.00 0.00 H+0 HETATM 139 H UNK 0 2.857 -0.250 1.402 0.00 0.00 H+0 HETATM 140 H UNK 0 1.581 -0.445 0.208 0.00 0.00 H+0 HETATM 141 H UNK 0 3.255 -0.826 -0.181 0.00 0.00 H+0 HETATM 142 H UNK 0 1.363 4.538 0.686 0.00 0.00 H+0 HETATM 143 H UNK 0 3.055 4.156 0.540 0.00 0.00 H+0 HETATM 144 H UNK 0 2.005 4.078 -0.874 0.00 0.00 H+0 HETATM 145 H UNK 0 1.763 1.144 2.349 0.00 0.00 H+0 HETATM 146 H UNK 0 2.620 2.651 2.497 0.00 0.00 H+0 HETATM 147 H UNK 0 0.568 2.532 3.848 0.00 0.00 H+0 HETATM 148 H UNK 0 0.531 3.875 2.728 0.00 0.00 H+0 HETATM 149 H UNK 0 0.455 -3.331 0.772 0.00 0.00 H+0 HETATM 150 H UNK 0 1.016 -2.609 -1.647 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.488 -3.363 -2.133 0.00 0.00 H+0 HETATM 152 H UNK 0 2.498 -3.909 -0.350 0.00 0.00 H+0 HETATM 153 H UNK 0 4.818 -3.645 -2.857 0.00 0.00 H+0 HETATM 154 H UNK 0 5.536 -5.904 -3.723 0.00 0.00 H+0 HETATM 155 H UNK 0 3.933 -6.551 -3.305 0.00 0.00 H+0 HETATM 156 H UNK 0 3.093 -4.739 -4.556 0.00 0.00 H+0 HETATM 157 H UNK 0 6.060 -5.249 -1.321 0.00 0.00 H+0 HETATM 158 H UNK 0 5.711 -3.170 -0.674 0.00 0.00 H+0 HETATM 159 H UNK 0 4.422 -5.945 0.669 0.00 0.00 H+0 HETATM 160 H UNK 0 4.329 -7.981 -0.194 0.00 0.00 H+0 HETATM 161 H UNK 0 2.512 -6.759 -1.501 0.00 0.00 H+0 HETATM 162 H UNK 0 1.094 -6.306 0.297 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.282 -3.865 -0.531 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.853 -5.604 -0.613 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.568 -3.982 2.441 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.168 -5.319 1.562 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.602 -1.924 5.369 0.00 0.00 H+0 HETATM 168 H UNK 0 -5.674 -2.172 6.210 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.989 0.496 4.910 0.00 0.00 H+0 HETATM 170 H UNK 0 -5.619 0.761 6.670 0.00 0.00 H+0 HETATM 171 H UNK 0 -6.992 -0.022 4.876 0.00 0.00 H+0 HETATM 172 H UNK 0 -8.102 1.681 4.355 0.00 0.00 H+0 HETATM 173 H UNK 0 -9.449 3.507 3.567 0.00 0.00 H+0 HETATM 174 H UNK 0 -9.540 5.834 2.629 0.00 0.00 H+0 HETATM 175 H UNK 0 -7.762 5.906 2.673 0.00 0.00 H+0 HETATM 176 H UNK 0 -7.800 3.970 1.395 0.00 0.00 H+0 HETATM 177 H UNK 0 -7.869 5.579 5.241 0.00 0.00 H+0 HETATM 178 H UNK 0 -9.907 6.348 4.859 0.00 0.00 H+0 HETATM 179 H UNK 0 -9.399 3.102 6.203 0.00 0.00 H+0 HETATM 180 H UNK 0 -9.223 4.950 7.537 0.00 0.00 H+0 HETATM 181 H UNK 0 -6.365 3.555 6.103 0.00 0.00 H+0 HETATM 182 H UNK 0 -7.371 2.316 7.780 0.00 0.00 H+0 CONECT 1 2 87 88 89 CONECT 2 74 3 1 90 CONECT 3 2 4 CONECT 4 3 70 5 91 CONECT 5 4 6 CONECT 6 7 68 5 92 CONECT 7 6 51 8 93 CONECT 8 9 7 CONECT 9 10 8 11 CONECT 10 9 CONECT 11 50 9 18 12 CONECT 12 11 13 94 95 CONECT 13 12 14 96 97 CONECT 14 13 17 15 16 CONECT 15 14 98 99 100 CONECT 16 14 101 102 103 CONECT 17 18 14 104 105 CONECT 18 19 11 17 106 CONECT 19 47 18 20 CONECT 20 19 21 107 CONECT 21 22 20 108 109 CONECT 22 23 45 21 110 CONECT 23 25 42 22 24 CONECT 24 23 111 112 113 CONECT 25 23 26 114 115 CONECT 26 25 27 116 117 CONECT 27 38 26 28 118 CONECT 28 27 29 CONECT 29 36 30 28 119 CONECT 30 31 29 CONECT 31 32 30 120 121 CONECT 32 34 31 33 122 CONECT 33 32 123 CONECT 34 35 36 32 124 CONECT 35 34 125 CONECT 36 37 29 34 126 CONECT 37 36 127 CONECT 38 42 27 39 40 CONECT 39 38 128 129 130 CONECT 40 41 38 131 132 CONECT 41 40 133 CONECT 42 38 23 43 134 CONECT 43 42 44 135 136 CONECT 44 43 45 137 138 CONECT 45 44 22 47 46 CONECT 46 45 139 140 141 CONECT 47 48 19 49 45 CONECT 48 47 142 143 144 CONECT 49 47 50 145 146 CONECT 50 49 11 147 148 CONECT 51 52 7 CONECT 52 66 51 53 149 CONECT 53 54 52 150 151 CONECT 54 53 55 CONECT 55 64 56 54 152 CONECT 56 57 55 CONECT 57 60 56 58 153 CONECT 58 59 57 154 155 CONECT 59 58 156 CONECT 60 62 57 61 157 CONECT 61 60 158 CONECT 62 64 60 63 159 CONECT 63 62 160 CONECT 64 55 62 65 161 CONECT 65 64 162 CONECT 66 68 52 67 163 CONECT 67 66 164 CONECT 68 6 66 69 165 CONECT 69 68 166 CONECT 70 72 4 71 167 CONECT 71 70 168 CONECT 72 70 74 73 169 CONECT 73 72 170 CONECT 74 72 2 75 171 CONECT 75 74 76 CONECT 76 85 77 75 172 CONECT 77 78 76 CONECT 78 81 77 79 173 CONECT 79 80 78 174 175 CONECT 80 79 176 CONECT 81 83 78 82 177 CONECT 82 81 178 CONECT 83 85 81 84 179 CONECT 84 83 180 CONECT 85 76 83 86 181 CONECT 86 85 182 CONECT 87 1 CONECT 88 1 CONECT 89 1 CONECT 90 2 CONECT 91 4 CONECT 92 6 CONECT 93 7 CONECT 94 12 CONECT 95 12 CONECT 96 13 CONECT 97 13 CONECT 98 15 CONECT 99 15 CONECT 100 15 CONECT 101 16 CONECT 102 16 CONECT 103 16 CONECT 104 17 CONECT 105 17 CONECT 106 18 CONECT 107 20 CONECT 108 21 CONECT 109 21 CONECT 110 22 CONECT 111 24 CONECT 112 24 CONECT 113 24 CONECT 114 25 CONECT 115 25 CONECT 116 26 CONECT 117 26 CONECT 118 27 CONECT 119 29 CONECT 120 31 CONECT 121 31 CONECT 122 32 CONECT 123 33 CONECT 124 34 CONECT 125 35 CONECT 126 36 CONECT 127 37 CONECT 128 39 CONECT 129 39 CONECT 130 39 CONECT 131 40 CONECT 132 40 CONECT 133 41 CONECT 134 42 CONECT 135 43 CONECT 136 43 CONECT 137 44 CONECT 138 44 CONECT 139 46 CONECT 140 46 CONECT 141 46 CONECT 142 48 CONECT 143 48 CONECT 144 48 CONECT 145 49 CONECT 146 49 CONECT 147 50 CONECT 148 50 CONECT 149 52 CONECT 150 53 CONECT 151 53 CONECT 152 55 CONECT 153 57 CONECT 154 58 CONECT 155 58 CONECT 156 59 CONECT 157 60 CONECT 158 61 CONECT 159 62 CONECT 160 63 CONECT 161 64 CONECT 162 65 CONECT 163 66 CONECT 164 67 CONECT 165 68 CONECT 166 69 CONECT 167 70 CONECT 168 71 CONECT 169 72 CONECT 170 73 CONECT 171 74 CONECT 172 76 CONECT 173 78 CONECT 174 79 CONECT 175 79 CONECT 176 80 CONECT 177 81 CONECT 178 82 CONECT 179 83 CONECT 180 84 CONECT 181 85 CONECT 182 86 MASTER 0 0 0 0 0 0 0 0 182 0 382 0 END SMILES for NP0041698 (bodinioside C)[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[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[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@@]3([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 NP0041698 (bodinioside C)InChI=1S/C59H96O27/c1-24-46(84-51-44(74)39(69)36(66)29(20-61)81-51)41(71)45(75)50(79-24)85-47-40(70)37(67)30(22-78-48-43(73)38(68)35(65)28(19-60)80-48)82-52(47)86-53(76)59-16-14-54(2,3)18-26(59)25-8-9-32-55(4)12-11-33(83-49-42(72)34(64)27(63)21-77-49)56(5,23-62)31(55)10-13-58(32,7)57(25,6)15-17-59/h8,24,26-52,60-75H,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-,52-,55-,56-,57+,58+,59-/m0/s1 3D Structure for NP0041698 (bodinioside C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H96O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1237.3900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1236.61390 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aS,9R,10S,12aR,12bR,14bR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-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 | (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aS,9R,10S,12aR,12bR,14bR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-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[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[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@@]3([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/C59H96O27/c1-24-46(84-51-44(74)39(69)36(66)29(20-61)81-51)41(71)45(75)50(79-24)85-47-40(70)37(67)30(22-78-48-43(73)38(68)35(65)28(19-60)80-48)82-52(47)86-53(76)59-16-14-54(2,3)18-26(59)25-8-9-32-55(4)12-11-33(83-49-42(72)34(64)27(63)21-77-49)56(5,23-62)31(55)10-13-58(32,7)57(25,6)15-17-59/h8,24,26-52,60-75H,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-,52-,55-,56-,57+,58+,59-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LBCLQHYKDVEZAK-PRXOGFFSSA-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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