Showing NP-Card for 11-deoxymogroside III (NP0032921)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:36:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:02:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032921 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 11-deoxymogroside III | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 11-deoxymogroside III is found in Siraitia grosvenorii. 11-deoxymogroside III was first documented in 2007 (Akihisa, T., et al.). Based on a literature review very few articles have been published on (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(3R,6S)-2-hydroxy-2-methyl-6-[(1R,2S,5S,10R,11S,14R,15R)-1,6,6,11,15-pentamethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-14-yl]heptan-3-yl]oxy}oxan-2-yl]methoxy}oxane-3,4,5-triol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0032921 (11-deoxymogroside III)
Mrv1652306202101363D
148154 0 0 0 0 999 V2000
4.5132 1.7497 -1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9824 1.6924 -1.8428 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5738 0.3152 -2.4107 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8340 -0.8819 -1.4844 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3130 -2.2121 -2.0818 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1023 -2.4832 -3.2476 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3908 -3.0711 -4.3383 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2809 -4.0340 -4.9088 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7217 -4.7498 -6.0164 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7187 -5.8487 -6.4269 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6856 -6.9662 -5.5325 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4770 -6.7968 -4.3527 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8637 -6.8349 -4.7138 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7264 -6.6640 -3.5783 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1610 -6.5629 -4.1049 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5420 -7.7755 -4.7522 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5410 -7.8454 -2.6136 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3596 -7.7277 -1.4462 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0783 -7.8880 -2.1676 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8473 -9.0374 -1.3354 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1367 -7.9394 -3.3711 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7854 -7.8440 -2.8878 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4609 -3.7552 -7.1588 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8473 -4.3641 -8.2999 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5059 -2.6675 -6.6564 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3244 -1.6664 -7.6731 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0171 -1.9988 -5.3799 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9853 -1.1243 -4.8959 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4071 -3.3826 -1.0414 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7667 -4.6734 -1.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8539 -3.6847 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6709 -3.0120 0.1359 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2780 2.1001 -0.5157 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7086 3.5317 -0.0542 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5007 4.1753 0.6599 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5249 3.0068 0.8983 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0641 2.2881 2.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9795 3.4102 1.0537 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2894 4.3267 2.2517 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6444 3.6208 3.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9851 2.3220 3.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1293 1.4424 2.3739 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4303 0.6048 2.4697 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5009 -0.2085 3.7584 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4623 0.7089 4.9839 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6220 1.5542 5.0359 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8415 0.8866 5.3661 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5260 0.5825 4.1484 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7977 -0.0341 4.3449 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3761 -0.3550 2.9597 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6733 -0.9369 3.0681 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7365 0.8842 5.1444 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9888 0.2593 5.4550 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0717 1.2597 6.4674 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8809 2.2190 7.1700 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6752 1.8362 6.2503 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0632 2.0227 7.5395 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1848 1.6148 4.9921 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9306 0.7489 5.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3071 2.5946 6.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9896 2.1977 0.9830 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3700 2.7852 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5859 1.1657 -0.1277 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0808 0.8899 -0.3066 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7208 2.1936 -0.4437 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2235 2.9375 -1.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8551 1.1382 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0134 1.3929 -2.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8576 2.7743 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7290 2.4332 -2.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1192 0.1587 -3.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5187 0.3400 -2.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9143 -0.9571 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3612 -0.7065 -0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2587 -2.0570 -2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4897 -3.5843 -3.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7897 -5.2349 -5.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7384 -5.4551 -6.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4411 -6.2555 -7.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2437 -5.8427 -3.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4892 -5.7146 -3.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2463 -5.7567 -4.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8713 -6.3687 -3.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8889 -7.9085 -5.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7849 -8.8011 -3.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2617 -7.9953 -1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8429 -7.0198 -1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5727 -9.0240 -0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2194 -8.9084 -3.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7119 -8.5496 -2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3937 -3.2839 -7.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5374 -4.8314 -8.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5074 -3.0902 -6.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0870 -2.1664 -8.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8868 -1.3683 -5.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7608 -0.5527 -5.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7294 -4.4968 -1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7260 -5.4373 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3193 -5.0940 -2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3038 -2.8383 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4806 -3.9385 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8885 -4.5254 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7753 -3.7236 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6191 1.3870 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5673 3.4641 0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0072 4.1661 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8123 4.6754 1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0549 4.9471 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1449 2.1172 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9086 2.9002 3.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6165 1.3130 2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1878 4.0553 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1279 4.9882 1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4396 4.9916 2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5579 4.2444 4.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3149 0.7119 2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5042 -0.0903 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3133 1.2525 2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4205 -0.8027 3.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6756 -0.9284 3.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4507 0.0904 5.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6319 -0.0402 5.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6703 -0.9831 4.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4478 0.5528 2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7166 -1.0525 2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9331 -1.1994 2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9603 1.7970 4.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2621 -0.2296 4.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0192 0.3850 7.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7911 1.8613 7.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7388 2.8284 5.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7071 2.5579 8.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0278 1.3696 5.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7548 -0.0075 4.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0221 0.2218 6.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3721 3.1389 6.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5371 2.0520 7.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1020 3.3333 6.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8197 3.3916 1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0819 1.9964 0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2723 3.4219 -0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9818 1.5037 -1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0835 0.2042 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2858 0.2779 0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0308 0.2650 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8005 3.8413 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3075 2.2899 -2.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8232 3.2446 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
54 55 1 0 0 0 0
56 57 1 0 0 0 0
25 23 1 0 0 0 0
50 51 1 0 0 0 0
44 45 1 0 0 0 0
23 9 1 0 0 0 0
9 8 1 0 0 0 0
8 7 1 0 0 0 0
23 24 1 0 0 0 0
44 43 1 0 0 0 0
45 58 1 0 0 0 0
58 41 1 0 0 0 0
42 43 1 0 0 0 0
42 41 1 0 0 0 0
25 26 1 0 0 0 0
27 28 1 0 0 0 0
42 61 1 0 0 0 0
41 40 2 0 0 0 0
40 39 1 0 0 0 0
39 38 1 0 0 0 0
61 38 1 0 0 0 0
10 11 1 0 0 0 0
12 11 1 0 0 0 0
15 16 1 0 0 0 0
7 6 1 0 0 0 0
61 63 1 0 0 0 0
38 36 1 0 0 0 0
65 64 1 0 0 0 0
64 63 1 0 0 0 0
65 36 1 0 0 0 0
12 21 1 0 0 0 0
21 19 1 0 0 0 0
19 17 1 0 0 0 0
17 14 1 0 0 0 0
14 13 1 0 0 0 0
36 35 1 0 0 0 0
35 34 1 0 0 0 0
34 33 1 0 0 0 0
33 65 1 0 0 0 0
13 12 1 0 0 0 0
65 66 1 6 0 0 0
17 18 1 0 0 0 0
33 2 1 0 0 0 0
19 20 1 0 0 0 0
38112 1 6 0 0 0
21 22 1 0 0 0 0
61 62 1 6 0 0 0
45 46 1 0 0 0 0
58 59 1 1 0 0 0
7 27 1 0 0 0 0
58 60 1 0 0 0 0
27 25 1 0 0 0 0
42116 1 1 0 0 0
47 56 1 0 0 0 0
36 37 1 1 0 0 0
56 54 1 0 0 0 0
2 1 1 0 0 0 0
54 52 1 0 0 0 0
2 3 1 0 0 0 0
52 49 1 0 0 0 0
3 4 1 0 0 0 0
49 48 1 0 0 0 0
4 5 1 0 0 0 0
48 47 1 0 0 0 0
5 29 1 0 0 0 0
29 30 1 0 0 0 0
5 6 1 0 0 0 0
52 53 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 1 0 0 0
14 15 1 0 0 0 0
9 10 1 0 0 0 0
49 50 1 0 0 0 0
47 46 1 0 0 0 0
12 80 1 1 0 0 0
17 85 1 6 0 0 0
18 86 1 0 0 0 0
19 87 1 1 0 0 0
20 88 1 0 0 0 0
21 89 1 6 0 0 0
22 90 1 0 0 0 0
15 82 1 0 0 0 0
15 83 1 0 0 0 0
14 81 1 1 0 0 0
16 84 1 0 0 0 0
7 76 1 1 0 0 0
23 91 1 6 0 0 0
24 92 1 0 0 0 0
25 93 1 1 0 0 0
26 94 1 0 0 0 0
27 95 1 6 0 0 0
28 96 1 0 0 0 0
10 78 1 0 0 0 0
10 79 1 0 0 0 0
9 77 1 1 0 0 0
32103 1 0 0 0 0
47122 1 1 0 0 0
52127 1 6 0 0 0
53128 1 0 0 0 0
54129 1 1 0 0 0
55130 1 0 0 0 0
56131 1 6 0 0 0
57132 1 0 0 0 0
50124 1 0 0 0 0
50125 1 0 0 0 0
49123 1 1 0 0 0
51126 1 0 0 0 0
44119 1 0 0 0 0
44120 1 0 0 0 0
45121 1 1 0 0 0
43117 1 0 0 0 0
43118 1 0 0 0 0
40115 1 0 0 0 0
39113 1 0 0 0 0
39114 1 0 0 0 0
64144 1 0 0 0 0
64145 1 0 0 0 0
63142 1 0 0 0 0
63143 1 0 0 0 0
35107 1 0 0 0 0
35108 1 0 0 0 0
34105 1 0 0 0 0
34106 1 0 0 0 0
33104 1 1 0 0 0
66146 1 0 0 0 0
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66148 1 0 0 0 0
2 70 1 6 0 0 0
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62141 1 0 0 0 0
59133 1 0 0 0 0
59134 1 0 0 0 0
59135 1 0 0 0 0
60136 1 0 0 0 0
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3 71 1 0 0 0 0
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4 73 1 0 0 0 0
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30 97 1 0 0 0 0
30 98 1 0 0 0 0
30 99 1 0 0 0 0
31100 1 0 0 0 0
31101 1 0 0 0 0
31102 1 0 0 0 0
M END
3D MOL for NP0032921 (11-deoxymogroside III)
RDKit 3D
148154 0 0 0 0 0 0 0 0999 V2000
4.5132 1.7497 -1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9824 1.6924 -1.8428 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5738 0.3152 -2.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8340 -0.8819 -1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3130 -2.2121 -2.0818 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1023 -2.4832 -3.2476 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3908 -3.0711 -4.3383 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2809 -4.0340 -4.9088 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7217 -4.7498 -6.0164 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7187 -5.8487 -6.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6856 -6.9662 -5.5325 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4770 -6.7968 -4.3527 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8637 -6.8349 -4.7138 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7264 -6.6640 -3.5783 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1610 -6.5629 -4.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5420 -7.7755 -4.7522 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5410 -7.8454 -2.6136 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3596 -7.7277 -1.4462 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0783 -7.8880 -2.1676 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8473 -9.0374 -1.3354 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1367 -7.9394 -3.3711 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7854 -7.8440 -2.8878 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4609 -3.7552 -7.1588 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8473 -4.3641 -8.2999 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5059 -2.6675 -6.6564 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3244 -1.6664 -7.6731 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0171 -1.9988 -5.3799 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9853 -1.1243 -4.8959 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4071 -3.3826 -1.0414 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7667 -4.6734 -1.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8539 -3.6847 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6709 -3.0120 0.1359 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2780 2.1001 -0.5157 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7086 3.5317 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5007 4.1753 0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5249 3.0068 0.8983 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0641 2.2881 2.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9795 3.4102 1.0537 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2894 4.3267 2.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6444 3.6208 3.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9851 2.3220 3.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1293 1.4424 2.3739 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4303 0.6048 2.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5009 -0.2085 3.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4623 0.7089 4.9839 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6220 1.5542 5.0359 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8415 0.8866 5.3661 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5260 0.5825 4.1484 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7977 -0.0341 4.3449 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3761 -0.3550 2.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6733 -0.9369 3.0681 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7365 0.8842 5.1444 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9888 0.2593 5.4550 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0717 1.2597 6.4674 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8809 2.2190 7.1700 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6752 1.8362 6.2503 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0632 2.0227 7.5395 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1848 1.6148 4.9921 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9306 0.7489 5.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
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31102 1 0
M END
3D SDF for NP0032921 (11-deoxymogroside III)
Mrv1652306202101363D
148154 0 0 0 0 999 V2000
4.5132 1.7497 -1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9824 1.6924 -1.8428 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.7217 -4.7498 -6.0164 C 0 0 2 0 0 0 0 0 0 0 0 0
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8.1610 -6.5629 -4.1049 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5420 -7.7755 -4.7522 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5410 -7.8454 -2.6136 C 0 0 1 0 0 0 0 0 0 0 0 0
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47 56 1 0 0 0 0
36 37 1 1 0 0 0
56 54 1 0 0 0 0
2 1 1 0 0 0 0
54 52 1 0 0 0 0
2 3 1 0 0 0 0
52 49 1 0 0 0 0
3 4 1 0 0 0 0
49 48 1 0 0 0 0
4 5 1 0 0 0 0
48 47 1 0 0 0 0
5 29 1 0 0 0 0
29 30 1 0 0 0 0
5 6 1 0 0 0 0
52 53 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 1 0 0 0
14 15 1 0 0 0 0
9 10 1 0 0 0 0
49 50 1 0 0 0 0
47 46 1 0 0 0 0
12 80 1 1 0 0 0
17 85 1 6 0 0 0
18 86 1 0 0 0 0
19 87 1 1 0 0 0
20 88 1 0 0 0 0
21 89 1 6 0 0 0
22 90 1 0 0 0 0
15 82 1 0 0 0 0
15 83 1 0 0 0 0
14 81 1 1 0 0 0
16 84 1 0 0 0 0
7 76 1 1 0 0 0
23 91 1 6 0 0 0
24 92 1 0 0 0 0
25 93 1 1 0 0 0
26 94 1 0 0 0 0
27 95 1 6 0 0 0
28 96 1 0 0 0 0
10 78 1 0 0 0 0
10 79 1 0 0 0 0
9 77 1 1 0 0 0
32103 1 0 0 0 0
47122 1 1 0 0 0
52127 1 6 0 0 0
53128 1 0 0 0 0
54129 1 1 0 0 0
55130 1 0 0 0 0
56131 1 6 0 0 0
57132 1 0 0 0 0
50124 1 0 0 0 0
50125 1 0 0 0 0
49123 1 1 0 0 0
51126 1 0 0 0 0
44119 1 0 0 0 0
44120 1 0 0 0 0
45121 1 1 0 0 0
43117 1 0 0 0 0
43118 1 0 0 0 0
40115 1 0 0 0 0
39113 1 0 0 0 0
39114 1 0 0 0 0
64144 1 0 0 0 0
64145 1 0 0 0 0
63142 1 0 0 0 0
63143 1 0 0 0 0
35107 1 0 0 0 0
35108 1 0 0 0 0
34105 1 0 0 0 0
34106 1 0 0 0 0
33104 1 1 0 0 0
66146 1 0 0 0 0
66147 1 0 0 0 0
66148 1 0 0 0 0
2 70 1 6 0 0 0
62139 1 0 0 0 0
62140 1 0 0 0 0
62141 1 0 0 0 0
59133 1 0 0 0 0
59134 1 0 0 0 0
59135 1 0 0 0 0
60136 1 0 0 0 0
60137 1 0 0 0 0
60138 1 0 0 0 0
37109 1 0 0 0 0
37110 1 0 0 0 0
37111 1 0 0 0 0
1 67 1 0 0 0 0
1 68 1 0 0 0 0
1 69 1 0 0 0 0
3 71 1 0 0 0 0
3 72 1 0 0 0 0
4 73 1 0 0 0 0
4 74 1 0 0 0 0
5 75 1 6 0 0 0
30 97 1 0 0 0 0
30 98 1 0 0 0 0
30 99 1 0 0 0 0
31100 1 0 0 0 0
31101 1 0 0 0 0
31102 1 0 0 0 0
M END
> <DATABASE_ID>
NP0032921
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@]([H])(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])=C6[C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C6(C([H])([H])[H])C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]34C([H])([H])[H])C(O[H])(C([H])([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/C48H82O18/c1-22(9-13-31(45(4,5)60)66-43-40(59)37(56)34(53)28(64-43)21-61-41-38(57)35(54)32(51)26(19-49)62-41)23-15-16-48(8)29-12-10-24-25(46(29,6)17-18-47(23,48)7)11-14-30(44(24,2)3)65-42-39(58)36(55)33(52)27(20-50)63-42/h10,22-23,25-43,49-60H,9,11-21H2,1-8H3/t22-,23+,25+,26+,27+,28+,29+,30-,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,46-,47+,48-/m0/s1
> <INCHI_KEY>
ACQZDPFYFKJNJQ-XVZFPHPWSA-N
> <FORMULA>
C48H82O18
> <MOLECULAR_WEIGHT>
947.166
> <EXACT_MASS>
946.5501158
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
148
> <JCHEM_AVERAGE_POLARIZABILITY>
102.48576981183353
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(3R,6S)-2-hydroxy-2-methyl-6-[(1R,2S,5S,10R,11S,14R,15R)-1,6,6,11,15-pentamethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]heptan-3-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
1.56
> <JCHEM_LOGP>
0.2973845980000002
> <ALOGPS_LOGS>
-3.88
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.201464723378157
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.756481295252218
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377539280019
> <JCHEM_POLAR_SURFACE_AREA>
298.14
> <JCHEM_REFRACTIVITY>
234.39880000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.24e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(3R,6S)-2-hydroxy-2-methyl-6-[(1R,2S,5S,10R,11S,14R,15R)-1,6,6,11,15-pentamethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]heptan-3-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0032921 (11-deoxymogroside III)
RDKit 3D
148154 0 0 0 0 0 0 0 0999 V2000
4.5132 1.7497 -1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9824 1.6924 -1.8428 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5738 0.3152 -2.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8340 -0.8819 -1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3130 -2.2121 -2.0818 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1023 -2.4832 -3.2476 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3908 -3.0711 -4.3383 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2809 -4.0340 -4.9088 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7217 -4.7498 -6.0164 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7187 -5.8487 -6.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6856 -6.9662 -5.5325 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4770 -6.7968 -4.3527 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8637 -6.8349 -4.7138 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7264 -6.6640 -3.5783 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1610 -6.5629 -4.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5420 -7.7755 -4.7522 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5410 -7.8454 -2.6136 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3596 -7.7277 -1.4462 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0783 -7.8880 -2.1676 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8473 -9.0374 -1.3354 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1367 -7.9394 -3.3711 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7854 -7.8440 -2.8878 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4609 -3.7552 -7.1588 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8473 -4.3641 -8.2999 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5059 -2.6675 -6.6564 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3244 -1.6664 -7.6731 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0171 -1.9988 -5.3799 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9853 -1.1243 -4.8959 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4071 -3.3826 -1.0414 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7667 -4.6734 -1.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8539 -3.6847 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6709 -3.0120 0.1359 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2780 2.1001 -0.5157 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7086 3.5317 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5007 4.1753 0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5249 3.0068 0.8983 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0641 2.2881 2.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9795 3.4102 1.0537 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2894 4.3267 2.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6444 3.6208 3.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9851 2.3220 3.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1293 1.4424 2.3739 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4303 0.6048 2.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5009 -0.2085 3.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4623 0.7089 4.9839 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6220 1.5542 5.0359 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8415 0.8866 5.3661 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5260 0.5825 4.1484 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7977 -0.0341 4.3449 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3761 -0.3550 2.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6733 -0.9369 3.0681 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7365 0.8842 5.1444 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9888 0.2593 5.4550 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0717 1.2597 6.4674 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8809 2.2190 7.1700 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6752 1.8362 6.2503 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0632 2.0227 7.5395 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1848 1.6148 4.9921 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9306 0.7489 5.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3071 2.5946 6.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9896 2.1977 0.9830 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3700 2.7852 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5859 1.1657 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0808 0.8899 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7208 2.1936 -0.4437 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2235 2.9375 -1.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8551 1.1382 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0134 1.3929 -2.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8576 2.7743 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7290 2.4332 -2.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1192 0.1587 -3.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5187 0.3400 -2.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9143 -0.9571 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3612 -0.7065 -0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2587 -2.0570 -2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4897 -3.5843 -3.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7897 -5.2349 -5.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7384 -5.4551 -6.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4411 -6.2555 -7.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2437 -5.8427 -3.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4892 -5.7146 -3.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2463 -5.7567 -4.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8713 -6.3687 -3.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8889 -7.9085 -5.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7849 -8.8011 -3.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2617 -7.9953 -1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8429 -7.0198 -1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5727 -9.0240 -0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2194 -8.9084 -3.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7119 -8.5496 -2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3937 -3.2839 -7.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5374 -4.8314 -8.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5074 -3.0902 -6.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0870 -2.1664 -8.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8868 -1.3683 -5.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7608 -0.5527 -5.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7294 -4.4968 -1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7260 -5.4373 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3193 -5.0940 -2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3038 -2.8383 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4806 -3.9385 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8885 -4.5254 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7753 -3.7236 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6191 1.3870 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5673 3.4641 0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0072 4.1661 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8123 4.6754 1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0549 4.9471 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1449 2.1172 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9086 2.9002 3.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6165 1.3130 2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1878 4.0553 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1279 4.9882 1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4396 4.9916 2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5579 4.2444 4.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3149 0.7119 2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5042 -0.0903 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3133 1.2525 2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4205 -0.8027 3.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6756 -0.9284 3.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4507 0.0904 5.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6319 -0.0402 5.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6703 -0.9831 4.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4478 0.5528 2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7166 -1.0525 2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9331 -1.1994 2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9603 1.7970 4.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2621 -0.2296 4.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0192 0.3850 7.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7911 1.8613 7.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7388 2.8284 5.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7071 2.5579 8.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0278 1.3696 5.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7548 -0.0075 4.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0221 0.2218 6.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3721 3.1389 6.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5371 2.0520 7.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1020 3.3333 6.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8197 3.3916 1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0819 1.9964 0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2723 3.4219 -0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9818 1.5037 -1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0835 0.2042 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2858 0.2779 0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0308 0.2650 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8005 3.8413 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3075 2.2899 -2.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8232 3.2446 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
54 55 1 0
56 57 1 0
25 23 1 0
50 51 1 0
44 45 1 0
23 9 1 0
9 8 1 0
8 7 1 0
23 24 1 0
44 43 1 0
45 58 1 0
58 41 1 0
42 43 1 0
42 41 1 0
25 26 1 0
27 28 1 0
42 61 1 0
41 40 2 0
40 39 1 0
39 38 1 0
61 38 1 0
10 11 1 0
12 11 1 0
15 16 1 0
7 6 1 0
61 63 1 0
38 36 1 0
65 64 1 0
64 63 1 0
65 36 1 0
12 21 1 0
21 19 1 0
19 17 1 0
17 14 1 0
14 13 1 0
36 35 1 0
35 34 1 0
34 33 1 0
33 65 1 0
13 12 1 0
65 66 1 6
17 18 1 0
33 2 1 0
19 20 1 0
38112 1 6
21 22 1 0
61 62 1 6
45 46 1 0
58 59 1 1
7 27 1 0
58 60 1 0
27 25 1 0
42116 1 1
47 56 1 0
36 37 1 1
56 54 1 0
2 1 1 0
54 52 1 0
2 3 1 0
52 49 1 0
3 4 1 0
49 48 1 0
4 5 1 0
48 47 1 0
5 29 1 0
29 30 1 0
5 6 1 0
52 53 1 0
29 31 1 0
29 32 1 1
14 15 1 0
9 10 1 0
49 50 1 0
47 46 1 0
12 80 1 1
17 85 1 6
18 86 1 0
19 87 1 1
20 88 1 0
21 89 1 6
22 90 1 0
15 82 1 0
15 83 1 0
14 81 1 1
16 84 1 0
7 76 1 1
23 91 1 6
24 92 1 0
25 93 1 1
26 94 1 0
27 95 1 6
28 96 1 0
10 78 1 0
10 79 1 0
9 77 1 1
32103 1 0
47122 1 1
52127 1 6
53128 1 0
54129 1 1
55130 1 0
56131 1 6
57132 1 0
50124 1 0
50125 1 0
49123 1 1
51126 1 0
44119 1 0
44120 1 0
45121 1 1
43117 1 0
43118 1 0
40115 1 0
39113 1 0
39114 1 0
64144 1 0
64145 1 0
63142 1 0
63143 1 0
35107 1 0
35108 1 0
34105 1 0
34106 1 0
33104 1 1
66146 1 0
66147 1 0
66148 1 0
2 70 1 6
62139 1 0
62140 1 0
62141 1 0
59133 1 0
59134 1 0
59135 1 0
60136 1 0
60137 1 0
60138 1 0
37109 1 0
37110 1 0
37111 1 0
1 67 1 0
1 68 1 0
1 69 1 0
3 71 1 0
3 72 1 0
4 73 1 0
4 74 1 0
5 75 1 6
30 97 1 0
30 98 1 0
30 99 1 0
31100 1 0
31101 1 0
31102 1 0
M END
PDB for NP0032921 (11-deoxymogroside III)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 4.513 1.750 -1.686 0.00 0.00 C+0 HETATM 2 C UNK 0 2.982 1.692 -1.843 0.00 0.00 C+0 HETATM 3 C UNK 0 2.574 0.315 -2.411 0.00 0.00 C+0 HETATM 4 C UNK 0 2.834 -0.882 -1.484 0.00 0.00 C+0 HETATM 5 C UNK 0 2.313 -2.212 -2.082 0.00 0.00 C+0 HETATM 6 O UNK 0 3.102 -2.483 -3.248 0.00 0.00 O+0 HETATM 7 C UNK 0 2.391 -3.071 -4.338 0.00 0.00 C+0 HETATM 8 O UNK 0 3.281 -4.034 -4.909 0.00 0.00 O+0 HETATM 9 C UNK 0 2.722 -4.750 -6.016 0.00 0.00 C+0 HETATM 10 C UNK 0 3.719 -5.849 -6.427 0.00 0.00 C+0 HETATM 11 O UNK 0 3.686 -6.966 -5.532 0.00 0.00 O+0 HETATM 12 C UNK 0 4.477 -6.797 -4.353 0.00 0.00 C+0 HETATM 13 O UNK 0 5.864 -6.835 -4.714 0.00 0.00 O+0 HETATM 14 C UNK 0 6.726 -6.664 -3.578 0.00 0.00 C+0 HETATM 15 C UNK 0 8.161 -6.563 -4.105 0.00 0.00 C+0 HETATM 16 O UNK 0 8.542 -7.776 -4.752 0.00 0.00 O+0 HETATM 17 C UNK 0 6.541 -7.845 -2.614 0.00 0.00 C+0 HETATM 18 O UNK 0 7.360 -7.728 -1.446 0.00 0.00 O+0 HETATM 19 C UNK 0 5.078 -7.888 -2.168 0.00 0.00 C+0 HETATM 20 O UNK 0 4.847 -9.037 -1.335 0.00 0.00 O+0 HETATM 21 C UNK 0 4.137 -7.939 -3.371 0.00 0.00 C+0 HETATM 22 O UNK 0 2.785 -7.844 -2.888 0.00 0.00 O+0 HETATM 23 C UNK 0 2.461 -3.755 -7.159 0.00 0.00 C+0 HETATM 24 O UNK 0 1.847 -4.364 -8.300 0.00 0.00 O+0 HETATM 25 C UNK 0 1.506 -2.668 -6.656 0.00 0.00 C+0 HETATM 26 O UNK 0 1.324 -1.666 -7.673 0.00 0.00 O+0 HETATM 27 C UNK 0 2.017 -1.999 -5.380 0.00 0.00 C+0 HETATM 28 O UNK 0 0.985 -1.124 -4.896 0.00 0.00 O+0 HETATM 29 C UNK 0 2.407 -3.383 -1.041 0.00 0.00 C+0 HETATM 30 C UNK 0 1.767 -4.673 -1.565 0.00 0.00 C+0 HETATM 31 C UNK 0 3.854 -3.685 -0.627 0.00 0.00 C+0 HETATM 32 O UNK 0 1.671 -3.012 0.136 0.00 0.00 O+0 HETATM 33 C UNK 0 2.278 2.100 -0.516 0.00 0.00 C+0 HETATM 34 C UNK 0 2.709 3.532 -0.054 0.00 0.00 C+0 HETATM 35 C UNK 0 1.501 4.175 0.660 0.00 0.00 C+0 HETATM 36 C UNK 0 0.525 3.007 0.898 0.00 0.00 C+0 HETATM 37 C UNK 0 1.064 2.288 2.176 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.980 3.410 1.054 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.289 4.327 2.252 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.644 3.621 3.520 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.985 2.322 3.623 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.129 1.442 2.374 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.430 0.605 2.470 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.501 -0.209 3.758 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.462 0.709 4.984 0.00 0.00 C+0 HETATM 46 O UNK 0 -4.622 1.554 5.036 0.00 0.00 O+0 HETATM 47 C UNK 0 -5.841 0.887 5.366 0.00 0.00 C+0 HETATM 48 O UNK 0 -6.526 0.583 4.148 0.00 0.00 O+0 HETATM 49 C UNK 0 -7.798 -0.034 4.345 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.376 -0.355 2.960 0.00 0.00 C+0 HETATM 51 O UNK 0 -9.673 -0.937 3.068 0.00 0.00 O+0 HETATM 52 C UNK 0 -8.736 0.884 5.144 0.00 0.00 C+0 HETATM 53 O UNK 0 -9.989 0.259 5.455 0.00 0.00 O+0 HETATM 54 C UNK 0 -8.072 1.260 6.467 0.00 0.00 C+0 HETATM 55 O UNK 0 -8.881 2.219 7.170 0.00 0.00 O+0 HETATM 56 C UNK 0 -6.675 1.836 6.250 0.00 0.00 C+0 HETATM 57 O UNK 0 -6.063 2.023 7.540 0.00 0.00 O+0 HETATM 58 C UNK 0 -2.185 1.615 4.992 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.931 0.749 5.269 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.307 2.595 6.190 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.990 2.198 0.983 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.370 2.785 0.559 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.586 1.166 -0.128 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.081 0.890 -0.307 0.00 0.00 C+0 HETATM 65 C UNK 0 0.721 2.194 -0.444 0.00 0.00 C+0 HETATM 66 C UNK 0 0.224 2.938 -1.727 0.00 0.00 C+0 HETATM 67 H UNK 0 4.855 1.138 -0.845 0.00 0.00 H+0 HETATM 68 H UNK 0 5.013 1.393 -2.593 0.00 0.00 H+0 HETATM 69 H UNK 0 4.858 2.774 -1.514 0.00 0.00 H+0 HETATM 70 H UNK 0 2.729 2.433 -2.612 0.00 0.00 H+0 HETATM 71 H UNK 0 3.119 0.159 -3.350 0.00 0.00 H+0 HETATM 72 H UNK 0 1.519 0.340 -2.693 0.00 0.00 H+0 HETATM 73 H UNK 0 3.914 -0.957 -1.320 0.00 0.00 H+0 HETATM 74 H UNK 0 2.361 -0.707 -0.515 0.00 0.00 H+0 HETATM 75 H UNK 0 1.259 -2.057 -2.348 0.00 0.00 H+0 HETATM 76 H UNK 0 1.490 -3.584 -3.985 0.00 0.00 H+0 HETATM 77 H UNK 0 1.790 -5.235 -5.697 0.00 0.00 H+0 HETATM 78 H UNK 0 4.738 -5.455 -6.509 0.00 0.00 H+0 HETATM 79 H UNK 0 3.441 -6.255 -7.404 0.00 0.00 H+0 HETATM 80 H UNK 0 4.244 -5.843 -3.874 0.00 0.00 H+0 HETATM 81 H UNK 0 6.489 -5.715 -3.080 0.00 0.00 H+0 HETATM 82 H UNK 0 8.246 -5.757 -4.841 0.00 0.00 H+0 HETATM 83 H UNK 0 8.871 -6.369 -3.296 0.00 0.00 H+0 HETATM 84 H UNK 0 7.889 -7.909 -5.467 0.00 0.00 H+0 HETATM 85 H UNK 0 6.785 -8.801 -3.095 0.00 0.00 H+0 HETATM 86 H UNK 0 8.262 -7.995 -1.709 0.00 0.00 H+0 HETATM 87 H UNK 0 4.843 -7.020 -1.538 0.00 0.00 H+0 HETATM 88 H UNK 0 5.573 -9.024 -0.679 0.00 0.00 H+0 HETATM 89 H UNK 0 4.219 -8.908 -3.879 0.00 0.00 H+0 HETATM 90 H UNK 0 2.712 -8.550 -2.215 0.00 0.00 H+0 HETATM 91 H UNK 0 3.394 -3.284 -7.494 0.00 0.00 H+0 HETATM 92 H UNK 0 2.537 -4.831 -8.804 0.00 0.00 H+0 HETATM 93 H UNK 0 0.507 -3.090 -6.484 0.00 0.00 H+0 HETATM 94 H UNK 0 1.087 -2.166 -8.480 0.00 0.00 H+0 HETATM 95 H UNK 0 2.887 -1.368 -5.601 0.00 0.00 H+0 HETATM 96 H UNK 0 0.761 -0.553 -5.657 0.00 0.00 H+0 HETATM 97 H UNK 0 0.729 -4.497 -1.871 0.00 0.00 H+0 HETATM 98 H UNK 0 1.726 -5.437 -0.780 0.00 0.00 H+0 HETATM 99 H UNK 0 2.319 -5.094 -2.409 0.00 0.00 H+0 HETATM 100 H UNK 0 4.304 -2.838 -0.098 0.00 0.00 H+0 HETATM 101 H UNK 0 4.481 -3.938 -1.488 0.00 0.00 H+0 HETATM 102 H UNK 0 3.889 -4.525 0.077 0.00 0.00 H+0 HETATM 103 H UNK 0 1.775 -3.724 0.791 0.00 0.00 H+0 HETATM 104 H UNK 0 2.619 1.387 0.244 0.00 0.00 H+0 HETATM 105 H UNK 0 3.567 3.464 0.624 0.00 0.00 H+0 HETATM 106 H UNK 0 3.007 4.166 -0.897 0.00 0.00 H+0 HETATM 107 H UNK 0 1.812 4.675 1.584 0.00 0.00 H+0 HETATM 108 H UNK 0 1.055 4.947 0.022 0.00 0.00 H+0 HETATM 109 H UNK 0 2.145 2.117 2.149 0.00 0.00 H+0 HETATM 110 H UNK 0 0.909 2.900 3.069 0.00 0.00 H+0 HETATM 111 H UNK 0 0.617 1.313 2.351 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.188 4.055 0.190 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.128 4.988 1.999 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.440 4.992 2.443 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.558 4.244 4.404 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.315 0.712 2.417 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.504 -0.090 1.627 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.313 1.252 2.424 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.420 -0.803 3.749 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.676 -0.928 3.789 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.451 0.090 5.892 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.632 -0.040 5.916 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.670 -0.983 4.883 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.448 0.553 2.350 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.717 -1.052 2.431 0.00 0.00 H+0 HETATM 126 H UNK 0 -9.933 -1.199 2.165 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.960 1.797 4.579 0.00 0.00 H+0 HETATM 128 H UNK 0 -10.262 -0.230 4.646 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.019 0.385 7.128 0.00 0.00 H+0 HETATM 130 H UNK 0 -9.791 1.861 7.118 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.739 2.828 5.787 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.707 2.558 8.045 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.028 1.370 5.322 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.755 -0.008 4.499 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.022 0.222 6.226 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.372 3.139 6.368 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.537 2.052 7.115 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.102 3.333 6.037 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.820 3.392 1.351 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.082 1.996 0.291 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.272 3.422 -0.329 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.982 1.504 -1.094 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.083 0.204 0.041 0.00 0.00 H+0 HETATM 144 H UNK 0 0.286 0.278 0.523 0.00 0.00 H+0 HETATM 145 H UNK 0 0.031 0.265 -1.197 0.00 0.00 H+0 HETATM 146 H UNK 0 0.801 3.841 -1.945 0.00 0.00 H+0 HETATM 147 H UNK 0 0.308 2.290 -2.607 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.823 3.245 -1.679 0.00 0.00 H+0 CONECT 1 2 67 68 69 CONECT 2 33 1 3 70 CONECT 3 2 4 71 72 CONECT 4 3 5 73 74 CONECT 5 4 29 6 75 CONECT 6 7 5 CONECT 7 8 6 27 76 CONECT 8 9 7 CONECT 9 23 8 10 77 CONECT 10 11 9 78 79 CONECT 11 10 12 CONECT 12 11 21 13 80 CONECT 13 14 12 CONECT 14 17 13 15 81 CONECT 15 16 14 82 83 CONECT 16 15 84 CONECT 17 19 14 18 85 CONECT 18 17 86 CONECT 19 21 17 20 87 CONECT 20 19 88 CONECT 21 12 19 22 89 CONECT 22 21 90 CONECT 23 25 9 24 91 CONECT 24 23 92 CONECT 25 23 26 27 93 CONECT 26 25 94 CONECT 27 28 7 25 95 CONECT 28 27 96 CONECT 29 5 30 31 32 CONECT 30 29 97 98 99 CONECT 31 29 100 101 102 CONECT 32 29 103 CONECT 33 34 65 2 104 CONECT 34 35 33 105 106 CONECT 35 36 34 107 108 CONECT 36 38 65 35 37 CONECT 37 36 109 110 111 CONECT 38 39 61 36 112 CONECT 39 40 38 113 114 CONECT 40 41 39 115 CONECT 41 58 42 40 CONECT 42 43 41 61 116 CONECT 43 44 42 117 118 CONECT 44 45 43 119 120 CONECT 45 44 58 46 121 CONECT 46 45 47 CONECT 47 56 48 46 122 CONECT 48 49 47 CONECT 49 52 48 50 123 CONECT 50 51 49 124 125 CONECT 51 50 126 CONECT 52 54 49 53 127 CONECT 53 52 128 CONECT 54 55 56 52 129 CONECT 55 54 130 CONECT 56 57 47 54 131 CONECT 57 56 132 CONECT 58 45 41 59 60 CONECT 59 58 133 134 135 CONECT 60 58 136 137 138 CONECT 61 42 38 63 62 CONECT 62 61 139 140 141 CONECT 63 61 64 142 143 CONECT 64 65 63 144 145 CONECT 65 64 36 33 66 CONECT 66 65 146 147 148 CONECT 67 1 CONECT 68 1 CONECT 69 1 CONECT 70 2 CONECT 71 3 CONECT 72 3 CONECT 73 4 CONECT 74 4 CONECT 75 5 CONECT 76 7 CONECT 77 9 CONECT 78 10 CONECT 79 10 CONECT 80 12 CONECT 81 14 CONECT 82 15 CONECT 83 15 CONECT 84 16 CONECT 85 17 CONECT 86 18 CONECT 87 19 CONECT 88 20 CONECT 89 21 CONECT 90 22 CONECT 91 23 CONECT 92 24 CONECT 93 25 CONECT 94 26 CONECT 95 27 CONECT 96 28 CONECT 97 30 CONECT 98 30 CONECT 99 30 CONECT 100 31 CONECT 101 31 CONECT 102 31 CONECT 103 32 CONECT 104 33 CONECT 105 34 CONECT 106 34 CONECT 107 35 CONECT 108 35 CONECT 109 37 CONECT 110 37 CONECT 111 37 CONECT 112 38 CONECT 113 39 CONECT 114 39 CONECT 115 40 CONECT 116 42 CONECT 117 43 CONECT 118 43 CONECT 119 44 CONECT 120 44 CONECT 121 45 CONECT 122 47 CONECT 123 49 CONECT 124 50 CONECT 125 50 CONECT 126 51 CONECT 127 52 CONECT 128 53 CONECT 129 54 CONECT 130 55 CONECT 131 56 CONECT 132 57 CONECT 133 59 CONECT 134 59 CONECT 135 59 CONECT 136 60 CONECT 137 60 CONECT 138 60 CONECT 139 62 CONECT 140 62 CONECT 141 62 CONECT 142 63 CONECT 143 63 CONECT 144 64 CONECT 145 64 CONECT 146 66 CONECT 147 66 CONECT 148 66 MASTER 0 0 0 0 0 0 0 0 148 0 308 0 END SMILES for NP0032921 (11-deoxymogroside III)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@]([H])(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])=C6[C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C6(C([H])([H])[H])C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]34C([H])([H])[H])C(O[H])(C([H])([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 NP0032921 (11-deoxymogroside III)InChI=1S/C48H82O18/c1-22(9-13-31(45(4,5)60)66-43-40(59)37(56)34(53)28(64-43)21-61-41-38(57)35(54)32(51)26(19-49)62-41)23-15-16-48(8)29-12-10-24-25(46(29,6)17-18-47(23,48)7)11-14-30(44(24,2)3)65-42-39(58)36(55)33(52)27(20-50)63-42/h10,22-23,25-43,49-60H,9,11-21H2,1-8H3/t22-,23+,25+,26+,27+,28+,29+,30-,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,46-,47+,48-/m0/s1 3D Structure for NP0032921 (11-deoxymogroside III) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H82O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 947.1660 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 946.55012 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-2-{[(3R,6S)-2-hydroxy-2-methyl-6-[(1R,2S,5S,10R,11S,14R,15R)-1,6,6,11,15-pentamethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]heptan-3-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-2-{[(3R,6S)-2-hydroxy-2-methyl-6-[(1R,2S,5S,10R,11S,14R,15R)-1,6,6,11,15-pentamethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]heptan-3-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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])(O[C@]([H])(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])=C6[C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C6(C([H])([H])[H])C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]34C([H])([H])[H])C(O[H])(C([H])([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/C48H82O18/c1-22(9-13-31(45(4,5)60)66-43-40(59)37(56)34(53)28(64-43)21-61-41-38(57)35(54)32(51)26(19-49)62-41)23-15-16-48(8)29-12-10-24-25(46(29,6)17-18-47(23,48)7)11-14-30(44(24,2)3)65-42-39(58)36(55)33(52)27(20-50)63-42/h10,22-23,25-43,49-60H,9,11-21H2,1-8H3/t22-,23+,25+,26+,27+,28+,29+,30-,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,46-,47+,48-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ACQZDPFYFKJNJQ-XVZFPHPWSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17613072 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16680286 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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