Showing NP-Card for yemuoside YM28 (NP0038220)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 20:57:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:10:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0038220 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | yemuoside YM28 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-5-hydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. yemuoside YM28 is found in Stauntonia chinensis. yemuoside YM28 was first documented in 2009 (Gao, H., et al.). Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-5-hydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0038220 (yemuoside YM28)
Mrv1652306202122573D
193203 0 0 0 0 999 V2000
-6.7031 -3.5106 5.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7326 -3.2487 3.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8838 -2.5125 3.0939 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0580 -2.9442 1.6377 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7893 -2.6759 0.7664 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0358 -1.3173 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6748 -1.1801 -0.9542 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5851 -0.2622 0.8092 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8807 1.0305 0.2520 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9368 1.9705 0.7857 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1289 3.2945 0.2530 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9924 4.2091 0.7342 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7646 3.7682 0.1347 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7376 4.7590 0.1708 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8100 4.4836 -0.8808 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0857 3.2508 -0.7430 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7591 2.1433 -1.5662 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8315 2.5505 -2.9379 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7898 2.8152 0.7098 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3996 2.0068 0.6436 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8424 1.4624 1.8758 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7864 2.3445 2.5043 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9709 2.5532 1.7104 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8315 3.5760 2.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7359 1.2393 1.4835 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8400 1.4561 0.5985 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7985 0.1764 0.8940 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4579 -1.1060 0.9255 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4868 0.0814 1.6766 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7708 -0.5465 2.9458 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6798 4.1031 1.5444 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3484 3.8753 2.9225 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0366 4.8257 1.5455 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8155 6.1892 1.9489 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4950 3.8304 0.6947 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7395 5.1343 0.1648 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5894 2.8837 0.2046 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8555 3.3331 0.7147 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3230 1.4437 0.6419 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3662 0.6320 0.0741 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7301 -3.7640 -0.3331 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4760 -3.6447 -1.2007 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1405 -3.7751 -0.4143 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0394 -5.2494 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -2.8815 0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0798 -2.2325 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7216 -2.2757 0.6417 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5739 -3.3345 -0.4736 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1565 -3.3249 -1.2109 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1720 -1.9342 -1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9439 -3.6553 -0.1451 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0229 -4.6475 -0.5899 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4501 -4.4741 -2.0482 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9591 -3.1581 -2.2422 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3835 -3.0225 -2.1794 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8544 -3.4254 -0.8954 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2620 -3.2552 -0.7392 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6009 -1.7719 -0.7902 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9645 -1.0878 0.2989 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1557 -1.1814 -2.1322 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2747 0.2530 -2.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0010 0.8350 -3.1238 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3938 0.6097 -2.9095 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1109 1.6777 -2.2842 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2690 2.5023 -1.3138 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7908 1.6797 -0.2404 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1087 3.1678 -2.0654 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0441 3.5013 -1.1603 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5886 2.3195 -3.2390 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0742 2.8563 -4.4825 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7005 -1.5371 -2.4844 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5259 -1.3106 -3.9044 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7632 -0.1377 -4.2028 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3877 -0.3631 -3.9219 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5583 0.7903 -4.1017 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6200 1.6821 -2.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8944 1.5835 -5.3786 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7088 2.0411 -6.0451 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6775 0.6961 -6.3463 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0012 1.4407 -7.5353 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9752 0.2084 -5.6957 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9821 1.2465 -5.8326 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2346 -4.7511 -3.0091 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4000 -3.9708 -4.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3313 -6.2779 -3.3504 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3210 -6.7414 -4.2320 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1596 -4.4557 -2.3040 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3533 -4.2645 -3.2666 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6798 -4.3973 -2.5164 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8717 -3.3721 -1.3671 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1370 -1.9818 -2.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4838 -2.6918 1.6217 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6121 -3.6747 2.8082 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8723 -4.0424 5.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5089 -3.2007 5.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6971 -1.4331 3.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8150 -2.7060 3.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9347 -2.4333 1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3049 -4.0148 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7501 1.0000 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0688 3.2413 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1959 5.2447 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8901 4.1496 1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1698 5.7355 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1278 3.4626 -1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7786 1.9370 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1894 1.2110 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2355 3.4412 -2.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5997 2.1853 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0018 1.3377 2.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6901 2.9994 0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7363 3.8229 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1226 3.2033 3.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2645 4.4984 2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1484 0.8752 2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3248 0.5998 0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6044 0.4024 -0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1491 -1.5369 1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8014 -0.5859 1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0139 0.1620 3.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1103 4.7533 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6027 3.6368 2.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6847 4.3984 2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3166 6.1345 2.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5414 3.9085 1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6886 5.3078 0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6781 2.9395 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4750 2.5919 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4439 1.3627 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9729 0.0301 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7776 -4.7636 0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6109 -3.6970 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5237 -4.4122 -1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5382 -2.6845 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1096 -5.4596 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1266 -5.9635 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8411 -5.5139 0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1454 -1.5994 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9878 -2.4660 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5280 -1.2664 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5617 -4.2991 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2661 -1.7717 -2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1462 -1.1103 -1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2407 -1.7751 -1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4973 -4.0801 0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4278 -2.7301 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8795 -4.5343 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6569 -5.6700 -0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2522 -5.1912 -2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8218 -3.6662 -2.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5240 -3.6669 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7951 -3.8265 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6773 -1.6186 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0474 -1.4489 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8198 -1.5737 -2.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7459 0.3276 -4.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5301 2.3139 -3.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9494 1.2160 -1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8853 3.2770 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2913 0.9343 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4681 4.1216 -2.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9915 2.7796 -0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4968 2.4038 -3.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5542 2.4043 -5.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0121 -0.8987 -1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1331 0.6803 -3.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5316 0.4119 -4.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9830 2.5604 -2.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2910 1.1262 -1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6370 2.0289 -2.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4804 2.4821 -5.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1216 2.4389 -5.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0589 -0.1555 -6.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1546 1.8619 -7.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3664 -0.6501 -6.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8082 1.5999 -6.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2875 -2.8935 -4.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6694 -4.2778 -5.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3933 -4.1435 -4.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2893 -6.4910 -3.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2958 -6.8931 -2.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4679 -6.9361 -3.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3866 -5.3793 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3522 -5.0238 -4.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3075 -3.3065 -3.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5019 -4.3196 -3.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7121 -5.4208 -2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8901 -2.0502 -2.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2591 -1.5624 -2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4881 -1.2347 -1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3918 -1.7057 2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6666 -3.7268 3.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8353 -4.6855 2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
92 5 1 0 0 0 0
92 93 1 0 0 0 0
5 4 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 93 1 0 0 0 0
53 54 1 0 0 0 0
55 71 1 0 0 0 0
83 84 1 6 0 0 0
71 60 1 0 0 0 0
49 50 1 6 0 0 0
60 58 1 0 0 0 0
90 91 1 6 0 0 0
58 57 1 0 0 0 0
92191 1 1 0 0 0
57 56 1 0 0 0 0
56 55 1 0 0 0 0
83 85 1 0 0 0 0
58 59 1 0 0 0 0
43 44 1 1 0 0 0
60 61 1 0 0 0 0
71 72 1 0 0 0 0
52 53 1 0 0 0 0
2 1 2 3 0 0 0
79 80 1 0 0 0 0
5 6 1 6 0 0 0
65 66 1 0 0 0 0
48141 1 1 0 0 0
77 78 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
73 72 1 0 0 0 0
87183 1 1 0 0 0
62 61 1 0 0 0 0
62 69 1 0 0 0 0
69 67 1 0 0 0 0
67 65 1 0 0 0 0
65 64 1 0 0 0 0
64 63 1 0 0 0 0
63 62 1 0 0 0 0
67 68 1 0 0 0 0
69 70 1 0 0 0 0
77 79 1 0 0 0 0
79 81 1 0 0 0 0
25 27 1 0 0 0 0
27 29 1 0 0 0 0
29 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 25 1 0 0 0 0
21 20 1 0 0 0 0
27 28 1 0 0 0 0
81 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 77 1 0 0 0 0
52 51 1 0 0 0 0
53 83 1 0 0 0 0
83 87 1 0 0 0 0
49 51 1 0 0 0 0
49 87 1 0 0 0 0
49 48 1 0 0 0 0
14 33 1 0 0 0 0
33 31 1 0 0 0 0
31 19 1 0 0 0 0
19 16 1 0 0 0 0
16 15 1 0 0 0 0
15 14 1 0 0 0 0
19 20 1 0 0 0 0
31 32 1 0 0 0 0
33 34 1 0 0 0 0
87 88 1 0 0 0 0
17 18 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
48 90 1 0 0 0 0
48 47 1 0 0 0 0
90 43 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
45 43 1 0 0 0 0
45 92 1 0 0 0 0
43 42 1 0 0 0 0
9 39 1 0 0 0 0
39 37 1 0 0 0 0
37 35 1 0 0 0 0
35 11 1 0 0 0 0
11 10 1 0 0 0 0
10 9 1 0 0 0 0
35 36 1 0 0 0 0
37 38 1 0 0 0 0
39 40 1 0 0 0 0
12 13 1 0 0 0 0
42 41 1 0 0 0 0
81 82 1 0 0 0 0
41 5 1 0 0 0 0
85 86 1 0 0 0 0
75 76 1 0 0 0 0
55 54 1 0 0 0 0
25 26 1 0 0 0 0
23 24 1 0 0 0 0
29 30 1 0 0 0 0
14 13 1 0 0 0 0
16 17 1 0 0 0 0
11 12 1 0 0 0 0
9 8 1 0 0 0 0
70164 1 0 0 0 0
66160 1 0 0 0 0
68162 1 0 0 0 0
62156 1 6 0 0 0
65159 1 1 0 0 0
67161 1 6 0 0 0
69163 1 6 0 0 0
64157 1 0 0 0 0
64158 1 0 0 0 0
80174 1 0 0 0 0
77171 1 1 0 0 0
73166 1 1 0 0 0
76168 1 0 0 0 0
76169 1 0 0 0 0
76170 1 0 0 0 0
75167 1 6 0 0 0
81175 1 6 0 0 0
79173 1 6 0 0 0
78172 1 0 0 0 0
55150 1 6 0 0 0
58153 1 1 0 0 0
59154 1 0 0 0 0
60155 1 6 0 0 0
71165 1 1 0 0 0
57151 1 0 0 0 0
57152 1 0 0 0 0
52147 1 0 0 0 0
52148 1 0 0 0 0
53149 1 6 0 0 0
51145 1 0 0 0 0
51146 1 0 0 0 0
88184 1 0 0 0 0
88185 1 0 0 0 0
89186 1 0 0 0 0
89187 1 0 0 0 0
46138 1 0 0 0 0
47139 1 0 0 0 0
47140 1 0 0 0 0
42133 1 0 0 0 0
42134 1 0 0 0 0
41131 1 0 0 0 0
41132 1 0 0 0 0
4 98 1 0 0 0 0
4 99 1 0 0 0 0
3 96 1 0 0 0 0
3 97 1 0 0 0 0
93192 1 0 0 0 0
93193 1 0 0 0 0
84177 1 0 0 0 0
84178 1 0 0 0 0
84179 1 0 0 0 0
50142 1 0 0 0 0
50143 1 0 0 0 0
50144 1 0 0 0 0
91188 1 0 0 0 0
91189 1 0 0 0 0
91190 1 0 0 0 0
85180 1 0 0 0 0
85181 1 0 0 0 0
44135 1 0 0 0 0
44136 1 0 0 0 0
44137 1 0 0 0 0
1 94 1 0 0 0 0
1 95 1 0 0 0 0
28118 1 0 0 0 0
26116 1 0 0 0 0
30120 1 0 0 0 0
25115 1 1 0 0 0
21110 1 1 0 0 0
24112 1 0 0 0 0
24113 1 0 0 0 0
24114 1 0 0 0 0
23111 1 6 0 0 0
29119 1 6 0 0 0
27117 1 6 0 0 0
14104 1 6 0 0 0
19109 1 1 0 0 0
31121 1 6 0 0 0
32122 1 0 0 0 0
33123 1 1 0 0 0
34124 1 0 0 0 0
17106 1 0 0 0 0
17107 1 0 0 0 0
16105 1 6 0 0 0
18108 1 0 0 0 0
9100 1 6 0 0 0
35125 1 1 0 0 0
36126 1 0 0 0 0
37127 1 6 0 0 0
38128 1 0 0 0 0
39129 1 1 0 0 0
40130 1 0 0 0 0
12102 1 0 0 0 0
12103 1 0 0 0 0
11101 1 6 0 0 0
82176 1 0 0 0 0
86182 1 0 0 0 0
M END
3D MOL for NP0038220 (yemuoside YM28)
RDKit 3D
193203 0 0 0 0 0 0 0 0999 V2000
-6.7031 -3.5106 5.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7326 -3.2487 3.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8838 -2.5125 3.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0580 -2.9442 1.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7893 -2.6759 0.7664 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0358 -1.3173 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6748 -1.1801 -0.9542 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5851 -0.2622 0.8092 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8807 1.0305 0.2520 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9368 1.9705 0.7857 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1289 3.2945 0.2530 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9924 4.2091 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7646 3.7682 0.1347 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7376 4.7590 0.1708 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8100 4.4836 -0.8808 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0857 3.2508 -0.7430 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7591 2.1433 -1.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8315 2.5505 -2.9379 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7898 2.8152 0.7098 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3996 2.0068 0.6436 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8424 1.4624 1.8758 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7864 2.3445 2.5043 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9709 2.5532 1.7104 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8315 3.5760 2.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7359 1.2393 1.4835 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8400 1.4561 0.5985 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7985 0.1764 0.8940 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4579 -1.1060 0.9255 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4868 0.0814 1.6766 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7708 -0.5465 2.9458 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6798 4.1031 1.5444 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3484 3.8753 2.9225 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0366 4.8257 1.5455 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8155 6.1892 1.9489 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4950 3.8304 0.6947 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7395 5.1343 0.1648 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5894 2.8837 0.2046 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8555 3.3331 0.7147 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3230 1.4437 0.6419 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3662 0.6320 0.0741 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7301 -3.7640 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4760 -3.6447 -1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1405 -3.7751 -0.4143 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0394 -5.2494 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -2.8815 0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0798 -2.2325 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7216 -2.2757 0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5739 -3.3345 -0.4736 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1565 -3.3249 -1.2109 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1720 -1.9342 -1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9439 -3.6553 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0229 -4.6475 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4501 -4.4741 -2.0482 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9591 -3.1581 -2.2422 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3835 -3.0225 -2.1794 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8544 -3.4254 -0.8954 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2620 -3.2552 -0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6009 -1.7719 -0.7902 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9645 -1.0878 0.2989 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1557 -1.1814 -2.1322 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2747 0.2530 -2.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0010 0.8350 -3.1238 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3938 0.6097 -2.9095 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1109 1.6777 -2.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2690 2.5023 -1.3138 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7908 1.6797 -0.2404 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1087 3.1678 -2.0654 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0441 3.5013 -1.1603 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5886 2.3195 -3.2390 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0742 2.8563 -4.4825 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7005 -1.5371 -2.4844 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5259 -1.3106 -3.9044 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7632 -0.1377 -4.2028 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3877 -0.3631 -3.9219 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5583 0.7903 -4.1017 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6200 1.6821 -2.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8944 1.5835 -5.3786 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7088 2.0411 -6.0451 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6775 0.6961 -6.3463 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0012 1.4407 -7.5353 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9752 0.2084 -5.6957 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9821 1.2465 -5.8326 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2346 -4.7511 -3.0091 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4000 -3.9708 -4.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3313 -6.2779 -3.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3210 -6.7414 -4.2320 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1596 -4.4557 -2.3040 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3533 -4.2645 -3.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6798 -4.3973 -2.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8717 -3.3721 -1.3671 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1370 -1.9818 -2.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4838 -2.6918 1.6217 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6121 -3.6747 2.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8723 -4.0424 5.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5089 -3.2007 5.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6971 -1.4331 3.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8150 -2.7060 3.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9347 -2.4333 1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3049 -4.0148 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7501 1.0000 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0688 3.2413 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1959 5.2447 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8901 4.1496 1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1698 5.7355 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1278 3.4626 -1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7786 1.9370 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1894 1.2110 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2355 3.4412 -2.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5997 2.1853 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0018 1.3377 2.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6901 2.9994 0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7363 3.8229 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1226 3.2033 3.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2645 4.4984 2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1484 0.8752 2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3248 0.5998 0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6044 0.4024 -0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1491 -1.5369 1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8014 -0.5859 1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0139 0.1620 3.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1103 4.7533 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6027 3.6368 2.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6847 4.3984 2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3166 6.1345 2.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5414 3.9085 1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6886 5.3078 0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6781 2.9395 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4750 2.5919 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4439 1.3627 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9729 0.0301 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7776 -4.7636 0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6109 -3.6970 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5237 -4.4122 -1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5382 -2.6845 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1096 -5.4596 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1266 -5.9635 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8411 -5.5139 0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1454 -1.5994 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9878 -2.4660 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5280 -1.2664 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5617 -4.2991 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2661 -1.7717 -2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1462 -1.1103 -1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2407 -1.7751 -1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4973 -4.0801 0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4278 -2.7301 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8795 -4.5343 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6569 -5.6700 -0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2522 -5.1912 -2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8218 -3.6662 -2.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5240 -3.6669 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7951 -3.8265 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6773 -1.6186 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0474 -1.4489 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8198 -1.5737 -2.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7459 0.3276 -4.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5301 2.3139 -3.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9494 1.2160 -1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8853 3.2770 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2913 0.9343 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4681 4.1216 -2.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9915 2.7796 -0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4968 2.4038 -3.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5542 2.4043 -5.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0121 -0.8987 -1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1331 0.6803 -3.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5316 0.4119 -4.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9830 2.5604 -2.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2910 1.1262 -1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6370 2.0289 -2.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4804 2.4821 -5.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1216 2.4389 -5.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0589 -0.1555 -6.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1546 1.8619 -7.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3664 -0.6501 -6.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8082 1.5999 -6.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2875 -2.8935 -4.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6694 -4.2778 -5.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3933 -4.1435 -4.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2893 -6.4910 -3.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2958 -6.8931 -2.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4679 -6.9361 -3.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3866 -5.3793 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3522 -5.0238 -4.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3075 -3.3065 -3.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5019 -4.3196 -3.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7121 -5.4208 -2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8901 -2.0502 -2.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2591 -1.5624 -2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4881 -1.2347 -1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3918 -1.7057 2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6666 -3.7268 3.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8353 -4.6855 2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
92 5 1 0
92 93 1 0
5 4 1 0
4 3 1 0
3 2 1 0
2 93 1 0
53 54 1 0
55 71 1 0
83 84 1 6
71 60 1 0
49 50 1 6
60 58 1 0
90 91 1 6
58 57 1 0
92191 1 1
57 56 1 0
56 55 1 0
83 85 1 0
58 59 1 0
43 44 1 1
60 61 1 0
71 72 1 0
52 53 1 0
2 1 2 3
79 80 1 0
5 6 1 6
65 66 1 0
48141 1 1
77 78 1 0
6 7 2 0
6 8 1 0
73 72 1 0
87183 1 1
62 61 1 0
62 69 1 0
69 67 1 0
67 65 1 0
65 64 1 0
64 63 1 0
63 62 1 0
67 68 1 0
69 70 1 0
77 79 1 0
79 81 1 0
25 27 1 0
27 29 1 0
29 21 1 0
21 22 1 0
22 23 1 0
23 25 1 0
21 20 1 0
27 28 1 0
81 73 1 0
73 74 1 0
74 75 1 0
75 77 1 0
52 51 1 0
53 83 1 0
83 87 1 0
49 51 1 0
49 87 1 0
49 48 1 0
14 33 1 0
33 31 1 0
31 19 1 0
19 16 1 0
16 15 1 0
15 14 1 0
19 20 1 0
31 32 1 0
33 34 1 0
87 88 1 0
17 18 1 0
88 89 1 0
89 90 1 0
48 90 1 0
48 47 1 0
90 43 1 0
45 46 2 0
46 47 1 0
45 43 1 0
45 92 1 0
43 42 1 0
9 39 1 0
39 37 1 0
37 35 1 0
35 11 1 0
11 10 1 0
10 9 1 0
35 36 1 0
37 38 1 0
39 40 1 0
12 13 1 0
42 41 1 0
81 82 1 0
41 5 1 0
85 86 1 0
75 76 1 0
55 54 1 0
25 26 1 0
23 24 1 0
29 30 1 0
14 13 1 0
16 17 1 0
11 12 1 0
9 8 1 0
70164 1 0
66160 1 0
68162 1 0
62156 1 6
65159 1 1
67161 1 6
69163 1 6
64157 1 0
64158 1 0
80174 1 0
77171 1 1
73166 1 1
76168 1 0
76169 1 0
76170 1 0
75167 1 6
81175 1 6
79173 1 6
78172 1 0
55150 1 6
58153 1 1
59154 1 0
60155 1 6
71165 1 1
57151 1 0
57152 1 0
52147 1 0
52148 1 0
53149 1 6
51145 1 0
51146 1 0
88184 1 0
88185 1 0
89186 1 0
89187 1 0
46138 1 0
47139 1 0
47140 1 0
42133 1 0
42134 1 0
41131 1 0
41132 1 0
4 98 1 0
4 99 1 0
3 96 1 0
3 97 1 0
93192 1 0
93193 1 0
84177 1 0
84178 1 0
84179 1 0
50142 1 0
50143 1 0
50144 1 0
91188 1 0
91189 1 0
91190 1 0
85180 1 0
85181 1 0
44135 1 0
44136 1 0
44137 1 0
1 94 1 0
1 95 1 0
28118 1 0
26116 1 0
30120 1 0
25115 1 1
21110 1 1
24112 1 0
24113 1 0
24114 1 0
23111 1 6
29119 1 6
27117 1 6
14104 1 6
19109 1 1
31121 1 6
32122 1 0
33123 1 1
34124 1 0
17106 1 0
17107 1 0
16105 1 6
18108 1 0
9100 1 6
35125 1 1
36126 1 0
37127 1 6
38128 1 0
39129 1 1
40130 1 0
12102 1 0
12103 1 0
11101 1 6
82176 1 0
86182 1 0
M END
3D SDF for NP0038220 (yemuoside YM28)
Mrv1652306202122573D
193203 0 0 0 0 999 V2000
-6.7031 -3.5106 5.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7326 -3.2487 3.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8838 -2.5125 3.0939 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0580 -2.9442 1.6377 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7893 -2.6759 0.7664 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0358 -1.3173 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6748 -1.1801 -0.9542 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5851 -0.2622 0.8092 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8807 1.0305 0.2520 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9368 1.9705 0.7857 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1289 3.2945 0.2530 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9924 4.2091 0.7342 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7646 3.7682 0.1347 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7376 4.7590 0.1708 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8100 4.4836 -0.8808 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0857 3.2508 -0.7430 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7591 2.1433 -1.5662 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8315 2.5505 -2.9379 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7898 2.8152 0.7098 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3996 2.0068 0.6436 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8424 1.4624 1.8758 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7864 2.3445 2.5043 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9709 2.5532 1.7104 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8315 3.5760 2.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7359 1.2393 1.4835 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8400 1.4561 0.5985 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7985 0.1764 0.8940 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4579 -1.1060 0.9255 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4868 0.0814 1.6766 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7708 -0.5465 2.9458 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6798 4.1031 1.5444 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3484 3.8753 2.9225 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0366 4.8257 1.5455 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8155 6.1892 1.9489 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4950 3.8304 0.6947 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7395 5.1343 0.1648 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5894 2.8837 0.2046 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8555 3.3331 0.7147 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3230 1.4437 0.6419 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3662 0.6320 0.0741 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7301 -3.7640 -0.3331 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4760 -3.6447 -1.2007 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1405 -3.7751 -0.4143 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0394 -5.2494 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -2.8815 0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0798 -2.2325 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7216 -2.2757 0.6417 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5739 -3.3345 -0.4736 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1565 -3.3249 -1.2109 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1720 -1.9342 -1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9439 -3.6553 -0.1451 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0229 -4.6475 -0.5899 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4501 -4.4741 -2.0482 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9591 -3.1581 -2.2422 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3835 -3.0225 -2.1794 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8544 -3.4254 -0.8954 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2620 -3.2552 -0.7392 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6009 -1.7719 -0.7902 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9645 -1.0878 0.2989 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1557 -1.1814 -2.1322 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2747 0.2530 -2.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0010 0.8350 -3.1238 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3938 0.6097 -2.9095 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1109 1.6777 -2.2842 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2690 2.5023 -1.3138 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7908 1.6797 -0.2404 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1087 3.1678 -2.0654 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0441 3.5013 -1.1603 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5886 2.3195 -3.2390 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0742 2.8563 -4.4825 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7005 -1.5371 -2.4844 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5259 -1.3106 -3.9044 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7632 -0.1377 -4.2028 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3877 -0.3631 -3.9219 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5583 0.7903 -4.1017 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6200 1.6821 -2.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8944 1.5835 -5.3786 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7088 2.0411 -6.0451 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6775 0.6961 -6.3463 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0012 1.4407 -7.5353 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9752 0.2084 -5.6957 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9821 1.2465 -5.8326 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2346 -4.7511 -3.0091 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4000 -3.9708 -4.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3313 -6.2779 -3.3504 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3210 -6.7414 -4.2320 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1596 -4.4557 -2.3040 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3533 -4.2645 -3.2666 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6798 -4.3973 -2.5164 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8717 -3.3721 -1.3671 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1370 -1.9818 -2.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4838 -2.6918 1.6217 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6121 -3.6747 2.8082 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8723 -4.0424 5.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5089 -3.2007 5.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6971 -1.4331 3.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8150 -2.7060 3.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9347 -2.4333 1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3049 -4.0148 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7501 1.0000 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0688 3.2413 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1959 5.2447 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8901 4.1496 1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1698 5.7355 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1278 3.4626 -1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7786 1.9370 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1894 1.2110 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2355 3.4412 -2.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5997 2.1853 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0018 1.3377 2.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6901 2.9994 0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7363 3.8229 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1226 3.2033 3.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2645 4.4984 2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1484 0.8752 2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3248 0.5998 0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6044 0.4024 -0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1491 -1.5369 1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8014 -0.5859 1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0139 0.1620 3.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1103 4.7533 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6027 3.6368 2.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6847 4.3984 2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3166 6.1345 2.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5414 3.9085 1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6886 5.3078 0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6781 2.9395 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4750 2.5919 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4439 1.3627 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9729 0.0301 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7776 -4.7636 0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6109 -3.6970 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5237 -4.4122 -1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5382 -2.6845 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1096 -5.4596 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1266 -5.9635 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8411 -5.5139 0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1454 -1.5994 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9878 -2.4660 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5280 -1.2664 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5617 -4.2991 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2661 -1.7717 -2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1462 -1.1103 -1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2407 -1.7751 -1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4973 -4.0801 0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4278 -2.7301 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8795 -4.5343 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6569 -5.6700 -0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2522 -5.1912 -2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8218 -3.6662 -2.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5240 -3.6669 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7951 -3.8265 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6773 -1.6186 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0474 -1.4489 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8198 -1.5737 -2.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7459 0.3276 -4.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5301 2.3139 -3.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9494 1.2160 -1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8853 3.2770 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2913 0.9343 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4681 4.1216 -2.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9915 2.7796 -0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4968 2.4038 -3.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5542 2.4043 -5.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0121 -0.8987 -1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1331 0.6803 -3.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5316 0.4119 -4.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9830 2.5604 -2.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2910 1.1262 -1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6370 2.0289 -2.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4804 2.4821 -5.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1216 2.4389 -5.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0589 -0.1555 -6.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1546 1.8619 -7.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3664 -0.6501 -6.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8082 1.5999 -6.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2875 -2.8935 -4.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6694 -4.2778 -5.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3933 -4.1435 -4.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2893 -6.4910 -3.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2958 -6.8931 -2.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4679 -6.9361 -3.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3866 -5.3793 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3522 -5.0238 -4.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3075 -3.3065 -3.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5019 -4.3196 -3.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7121 -5.4208 -2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8901 -2.0502 -2.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2591 -1.5624 -2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4881 -1.2347 -1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3918 -1.7057 2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6666 -3.7268 3.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8353 -4.6855 2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
92 5 1 0 0 0 0
92 93 1 0 0 0 0
5 4 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 93 1 0 0 0 0
53 54 1 0 0 0 0
55 71 1 0 0 0 0
83 84 1 6 0 0 0
71 60 1 0 0 0 0
49 50 1 6 0 0 0
60 58 1 0 0 0 0
90 91 1 6 0 0 0
58 57 1 0 0 0 0
92191 1 1 0 0 0
57 56 1 0 0 0 0
56 55 1 0 0 0 0
83 85 1 0 0 0 0
58 59 1 0 0 0 0
43 44 1 1 0 0 0
60 61 1 0 0 0 0
71 72 1 0 0 0 0
52 53 1 0 0 0 0
2 1 2 3 0 0 0
79 80 1 0 0 0 0
5 6 1 6 0 0 0
65 66 1 0 0 0 0
48141 1 1 0 0 0
77 78 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
73 72 1 0 0 0 0
87183 1 1 0 0 0
62 61 1 0 0 0 0
62 69 1 0 0 0 0
69 67 1 0 0 0 0
67 65 1 0 0 0 0
65 64 1 0 0 0 0
64 63 1 0 0 0 0
63 62 1 0 0 0 0
67 68 1 0 0 0 0
69 70 1 0 0 0 0
77 79 1 0 0 0 0
79 81 1 0 0 0 0
25 27 1 0 0 0 0
27 29 1 0 0 0 0
29 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 25 1 0 0 0 0
21 20 1 0 0 0 0
27 28 1 0 0 0 0
81 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 77 1 0 0 0 0
52 51 1 0 0 0 0
53 83 1 0 0 0 0
83 87 1 0 0 0 0
49 51 1 0 0 0 0
49 87 1 0 0 0 0
49 48 1 0 0 0 0
14 33 1 0 0 0 0
33 31 1 0 0 0 0
31 19 1 0 0 0 0
19 16 1 0 0 0 0
16 15 1 0 0 0 0
15 14 1 0 0 0 0
19 20 1 0 0 0 0
31 32 1 0 0 0 0
33 34 1 0 0 0 0
87 88 1 0 0 0 0
17 18 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
48 90 1 0 0 0 0
48 47 1 0 0 0 0
90 43 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
45 43 1 0 0 0 0
45 92 1 0 0 0 0
43 42 1 0 0 0 0
9 39 1 0 0 0 0
39 37 1 0 0 0 0
37 35 1 0 0 0 0
35 11 1 0 0 0 0
11 10 1 0 0 0 0
10 9 1 0 0 0 0
35 36 1 0 0 0 0
37 38 1 0 0 0 0
39 40 1 0 0 0 0
12 13 1 0 0 0 0
42 41 1 0 0 0 0
81 82 1 0 0 0 0
41 5 1 0 0 0 0
85 86 1 0 0 0 0
75 76 1 0 0 0 0
55 54 1 0 0 0 0
25 26 1 0 0 0 0
23 24 1 0 0 0 0
29 30 1 0 0 0 0
14 13 1 0 0 0 0
16 17 1 0 0 0 0
11 12 1 0 0 0 0
9 8 1 0 0 0 0
70164 1 0 0 0 0
66160 1 0 0 0 0
68162 1 0 0 0 0
62156 1 6 0 0 0
65159 1 1 0 0 0
67161 1 6 0 0 0
69163 1 6 0 0 0
64157 1 0 0 0 0
64158 1 0 0 0 0
80174 1 0 0 0 0
77171 1 1 0 0 0
73166 1 1 0 0 0
76168 1 0 0 0 0
76169 1 0 0 0 0
76170 1 0 0 0 0
75167 1 6 0 0 0
81175 1 6 0 0 0
79173 1 6 0 0 0
78172 1 0 0 0 0
55150 1 6 0 0 0
58153 1 1 0 0 0
59154 1 0 0 0 0
60155 1 6 0 0 0
71165 1 1 0 0 0
57151 1 0 0 0 0
57152 1 0 0 0 0
52147 1 0 0 0 0
52148 1 0 0 0 0
53149 1 6 0 0 0
51145 1 0 0 0 0
51146 1 0 0 0 0
88184 1 0 0 0 0
88185 1 0 0 0 0
89186 1 0 0 0 0
89187 1 0 0 0 0
46138 1 0 0 0 0
47139 1 0 0 0 0
47140 1 0 0 0 0
42133 1 0 0 0 0
42134 1 0 0 0 0
41131 1 0 0 0 0
41132 1 0 0 0 0
4 98 1 0 0 0 0
4 99 1 0 0 0 0
3 96 1 0 0 0 0
3 97 1 0 0 0 0
93192 1 0 0 0 0
93193 1 0 0 0 0
84177 1 0 0 0 0
84178 1 0 0 0 0
84179 1 0 0 0 0
50142 1 0 0 0 0
50143 1 0 0 0 0
50144 1 0 0 0 0
91188 1 0 0 0 0
91189 1 0 0 0 0
91190 1 0 0 0 0
85180 1 0 0 0 0
85181 1 0 0 0 0
44135 1 0 0 0 0
44136 1 0 0 0 0
44137 1 0 0 0 0
1 94 1 0 0 0 0
1 95 1 0 0 0 0
28118 1 0 0 0 0
26116 1 0 0 0 0
30120 1 0 0 0 0
25115 1 1 0 0 0
21110 1 1 0 0 0
24112 1 0 0 0 0
24113 1 0 0 0 0
24114 1 0 0 0 0
23111 1 6 0 0 0
29119 1 6 0 0 0
27117 1 6 0 0 0
14104 1 6 0 0 0
19109 1 1 0 0 0
31121 1 6 0 0 0
32122 1 0 0 0 0
33123 1 1 0 0 0
34124 1 0 0 0 0
17106 1 0 0 0 0
17107 1 0 0 0 0
16105 1 6 0 0 0
18108 1 0 0 0 0
9100 1 6 0 0 0
35125 1 1 0 0 0
36126 1 0 0 0 0
37127 1 6 0 0 0
38128 1 0 0 0 0
39129 1 1 0 0 0
40130 1 0 0 0 0
12102 1 0 0 0 0
12103 1 0 0 0 0
11101 1 6 0 0 0
82176 1 0 0 0 0
86182 1 0 0 0 0
M END
> <DATABASE_ID>
NP0038220
> <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(=C([H])[H])C([H])([H])[C@@]3([H])C3=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]7([H])O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C4([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[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C63H100O30/c1-24-10-15-63(58(81)93-56-47(79)42(74)39(71)32(88-56)22-84-52-48(80)43(75)50(31(19-64)87-52)91-54-45(77)40(72)36(68)25(2)85-54)17-16-61(6)27(28(63)18-24)8-9-34-59(4)13-12-35(60(5,23-65)33(59)11-14-62(34,61)7)89-57-51(92-55-46(78)41(73)37(69)26(3)86-55)49(30(67)21-83-57)90-53-44(76)38(70)29(66)20-82-53/h8,25-26,28-57,64-80H,1,9-23H2,2-7H3/t25-,26-,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+,53-,54-,55-,56-,57-,59-,60-,61+,62+,63-/m0/s1
> <INCHI_KEY>
WIPJSJBVIZORKW-SZFJZGEUSA-N
> <FORMULA>
C63H100O30
> <MOLECULAR_WEIGHT>
1337.463
> <EXACT_MASS>
1336.62994182
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_ATOM_COUNT>
193
> <JCHEM_AVERAGE_POLARIZABILITY>
136.1462199423641
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-5-hydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-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>
-0.17
> <JCHEM_LOGP>
-3.1013871586666655
> <ALOGPS_LOGS>
-2.55
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.007294584385408
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.611615759877514
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765067038658126
> <JCHEM_POLAR_SURFACE_AREA>
471.7400000000002
> <JCHEM_REFRACTIVITY>
310.1869
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.81e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-5-hydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0038220 (yemuoside YM28)
RDKit 3D
193203 0 0 0 0 0 0 0 0999 V2000
-6.7031 -3.5106 5.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7326 -3.2487 3.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8838 -2.5125 3.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0580 -2.9442 1.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7893 -2.6759 0.7664 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0358 -1.3173 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6748 -1.1801 -0.9542 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5851 -0.2622 0.8092 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8807 1.0305 0.2520 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9368 1.9705 0.7857 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1289 3.2945 0.2530 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9924 4.2091 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7646 3.7682 0.1347 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7376 4.7590 0.1708 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8100 4.4836 -0.8808 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0857 3.2508 -0.7430 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7591 2.1433 -1.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8315 2.5505 -2.9379 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7898 2.8152 0.7098 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3996 2.0068 0.6436 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8424 1.4624 1.8758 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7864 2.3445 2.5043 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9709 2.5532 1.7104 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8315 3.5760 2.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7359 1.2393 1.4835 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8400 1.4561 0.5985 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7985 0.1764 0.8940 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4579 -1.1060 0.9255 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4868 0.0814 1.6766 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7708 -0.5465 2.9458 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6798 4.1031 1.5444 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3484 3.8753 2.9225 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0366 4.8257 1.5455 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8155 6.1892 1.9489 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4950 3.8304 0.6947 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7395 5.1343 0.1648 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5894 2.8837 0.2046 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8555 3.3331 0.7147 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3230 1.4437 0.6419 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3662 0.6320 0.0741 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7301 -3.7640 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4760 -3.6447 -1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1405 -3.7751 -0.4143 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0394 -5.2494 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 -2.8815 0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0798 -2.2325 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7216 -2.2757 0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5739 -3.3345 -0.4736 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1565 -3.3249 -1.2109 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1720 -1.9342 -1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9439 -3.6553 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0229 -4.6475 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4501 -4.4741 -2.0482 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9591 -3.1581 -2.2422 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3835 -3.0225 -2.1794 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8544 -3.4254 -0.8954 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2620 -3.2552 -0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6009 -1.7719 -0.7902 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9645 -1.0878 0.2989 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1557 -1.1814 -2.1322 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2747 0.2530 -2.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0010 0.8350 -3.1238 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3938 0.6097 -2.9095 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1109 1.6777 -2.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2690 2.5023 -1.3138 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7908 1.6797 -0.2404 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1087 3.1678 -2.0654 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0441 3.5013 -1.1603 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5886 2.3195 -3.2390 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0742 2.8563 -4.4825 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7005 -1.5371 -2.4844 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5259 -1.3106 -3.9044 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7632 -0.1377 -4.2028 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3877 -0.3631 -3.9219 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5583 0.7903 -4.1017 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6200 1.6821 -2.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8944 1.5835 -5.3786 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7088 2.0411 -6.0451 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6775 0.6961 -6.3463 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0012 1.4407 -7.5353 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9752 0.2084 -5.6957 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9821 1.2465 -5.8326 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2346 -4.7511 -3.0091 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4000 -3.9708 -4.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3313 -6.2779 -3.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3210 -6.7414 -4.2320 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1596 -4.4557 -2.3040 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3533 -4.2645 -3.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6798 -4.3973 -2.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8717 -3.3721 -1.3671 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1370 -1.9818 -2.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4838 -2.6918 1.6217 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6121 -3.6747 2.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8723 -4.0424 5.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5089 -3.2007 5.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6971 -1.4331 3.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8150 -2.7060 3.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9347 -2.4333 1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3049 -4.0148 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7501 1.0000 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0688 3.2413 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1959 5.2447 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8901 4.1496 1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1698 5.7355 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1278 3.4626 -1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7786 1.9370 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1894 1.2110 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2355 3.4412 -2.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5997 2.1853 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0018 1.3377 2.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6901 2.9994 0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7363 3.8229 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1226 3.2033 3.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2645 4.4984 2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1484 0.8752 2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3248 0.5998 0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6044 0.4024 -0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1491 -1.5369 1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8014 -0.5859 1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0139 0.1620 3.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1103 4.7533 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6027 3.6368 2.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6847 4.3984 2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3166 6.1345 2.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5414 3.9085 1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6886 5.3078 0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6781 2.9395 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4750 2.5919 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4439 1.3627 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9729 0.0301 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7776 -4.7636 0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6109 -3.6970 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5237 -4.4122 -1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5382 -2.6845 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1096 -5.4596 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1266 -5.9635 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8411 -5.5139 0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1454 -1.5994 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9878 -2.4660 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5280 -1.2664 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5617 -4.2991 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2661 -1.7717 -2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1462 -1.1103 -1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2407 -1.7751 -1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4973 -4.0801 0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4278 -2.7301 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8795 -4.5343 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6569 -5.6700 -0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2522 -5.1912 -2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8218 -3.6662 -2.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5240 -3.6669 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7951 -3.8265 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6773 -1.6186 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0474 -1.4489 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8198 -1.5737 -2.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7459 0.3276 -4.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5301 2.3139 -3.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9494 1.2160 -1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8853 3.2770 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2913 0.9343 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4681 4.1216 -2.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9915 2.7796 -0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4968 2.4038 -3.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5542 2.4043 -5.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0121 -0.8987 -1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1331 0.6803 -3.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5316 0.4119 -4.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9830 2.5604 -2.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2910 1.1262 -1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6370 2.0289 -2.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4804 2.4821 -5.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1216 2.4389 -5.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0589 -0.1555 -6.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1546 1.8619 -7.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3664 -0.6501 -6.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8082 1.5999 -6.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2875 -2.8935 -4.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6694 -4.2778 -5.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3933 -4.1435 -4.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2893 -6.4910 -3.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2958 -6.8931 -2.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4679 -6.9361 -3.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3866 -5.3793 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3522 -5.0238 -4.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3075 -3.3065 -3.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5019 -4.3196 -3.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7121 -5.4208 -2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8901 -2.0502 -2.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2591 -1.5624 -2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4881 -1.2347 -1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3918 -1.7057 2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6666 -3.7268 3.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8353 -4.6855 2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
92 5 1 0
92 93 1 0
5 4 1 0
4 3 1 0
3 2 1 0
2 93 1 0
53 54 1 0
55 71 1 0
83 84 1 6
71 60 1 0
49 50 1 6
60 58 1 0
90 91 1 6
58 57 1 0
92191 1 1
57 56 1 0
56 55 1 0
83 85 1 0
58 59 1 0
43 44 1 1
60 61 1 0
71 72 1 0
52 53 1 0
2 1 2 3
79 80 1 0
5 6 1 6
65 66 1 0
48141 1 1
77 78 1 0
6 7 2 0
6 8 1 0
73 72 1 0
87183 1 1
62 61 1 0
62 69 1 0
69 67 1 0
67 65 1 0
65 64 1 0
64 63 1 0
63 62 1 0
67 68 1 0
69 70 1 0
77 79 1 0
79 81 1 0
25 27 1 0
27 29 1 0
29 21 1 0
21 22 1 0
22 23 1 0
23 25 1 0
21 20 1 0
27 28 1 0
81 73 1 0
73 74 1 0
74 75 1 0
75 77 1 0
52 51 1 0
53 83 1 0
83 87 1 0
49 51 1 0
49 87 1 0
49 48 1 0
14 33 1 0
33 31 1 0
31 19 1 0
19 16 1 0
16 15 1 0
15 14 1 0
19 20 1 0
31 32 1 0
33 34 1 0
87 88 1 0
17 18 1 0
88 89 1 0
89 90 1 0
48 90 1 0
48 47 1 0
90 43 1 0
45 46 2 0
46 47 1 0
45 43 1 0
45 92 1 0
43 42 1 0
9 39 1 0
39 37 1 0
37 35 1 0
35 11 1 0
11 10 1 0
10 9 1 0
35 36 1 0
37 38 1 0
39 40 1 0
12 13 1 0
42 41 1 0
81 82 1 0
41 5 1 0
85 86 1 0
75 76 1 0
55 54 1 0
25 26 1 0
23 24 1 0
29 30 1 0
14 13 1 0
16 17 1 0
11 12 1 0
9 8 1 0
70164 1 0
66160 1 0
68162 1 0
62156 1 6
65159 1 1
67161 1 6
69163 1 6
64157 1 0
64158 1 0
80174 1 0
77171 1 1
73166 1 1
76168 1 0
76169 1 0
76170 1 0
75167 1 6
81175 1 6
79173 1 6
78172 1 0
55150 1 6
58153 1 1
59154 1 0
60155 1 6
71165 1 1
57151 1 0
57152 1 0
52147 1 0
52148 1 0
53149 1 6
51145 1 0
51146 1 0
88184 1 0
88185 1 0
89186 1 0
89187 1 0
46138 1 0
47139 1 0
47140 1 0
42133 1 0
42134 1 0
41131 1 0
41132 1 0
4 98 1 0
4 99 1 0
3 96 1 0
3 97 1 0
93192 1 0
93193 1 0
84177 1 0
84178 1 0
84179 1 0
50142 1 0
50143 1 0
50144 1 0
91188 1 0
91189 1 0
91190 1 0
85180 1 0
85181 1 0
44135 1 0
44136 1 0
44137 1 0
1 94 1 0
1 95 1 0
28118 1 0
26116 1 0
30120 1 0
25115 1 1
21110 1 1
24112 1 0
24113 1 0
24114 1 0
23111 1 6
29119 1 6
27117 1 6
14104 1 6
19109 1 1
31121 1 6
32122 1 0
33123 1 1
34124 1 0
17106 1 0
17107 1 0
16105 1 6
18108 1 0
9100 1 6
35125 1 1
36126 1 0
37127 1 6
38128 1 0
39129 1 1
40130 1 0
12102 1 0
12103 1 0
11101 1 6
82176 1 0
86182 1 0
M END
PDB for NP0038220 (yemuoside YM28)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 -6.703 -3.511 5.048 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.733 -3.249 3.732 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.884 -2.513 3.094 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.058 -2.944 1.638 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.789 -2.676 0.766 0.00 0.00 C+0 HETATM 6 C UNK 0 -7.036 -1.317 0.087 0.00 0.00 C+0 HETATM 7 O UNK 0 -7.675 -1.180 -0.954 0.00 0.00 O+0 HETATM 8 O UNK 0 -6.585 -0.262 0.809 0.00 0.00 O+0 HETATM 9 C UNK 0 -6.881 1.030 0.252 0.00 0.00 C+0 HETATM 10 O UNK 0 -5.937 1.970 0.786 0.00 0.00 O+0 HETATM 11 C UNK 0 -6.129 3.295 0.253 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.992 4.209 0.734 0.00 0.00 C+0 HETATM 13 O UNK 0 -3.765 3.768 0.135 0.00 0.00 O+0 HETATM 14 C UNK 0 -2.738 4.759 0.171 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.810 4.484 -0.881 0.00 0.00 O+0 HETATM 16 C UNK 0 -1.086 3.251 -0.743 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.759 2.143 -1.566 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.831 2.551 -2.938 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.790 2.815 0.710 0.00 0.00 C+0 HETATM 20 O UNK 0 0.400 2.007 0.644 0.00 0.00 O+0 HETATM 21 C UNK 0 0.842 1.462 1.876 0.00 0.00 C+0 HETATM 22 O UNK 0 1.786 2.345 2.504 0.00 0.00 O+0 HETATM 23 C UNK 0 2.971 2.553 1.710 0.00 0.00 C+0 HETATM 24 C UNK 0 3.832 3.576 2.446 0.00 0.00 C+0 HETATM 25 C UNK 0 3.736 1.239 1.484 0.00 0.00 C+0 HETATM 26 O UNK 0 4.840 1.456 0.599 0.00 0.00 O+0 HETATM 27 C UNK 0 2.799 0.176 0.894 0.00 0.00 C+0 HETATM 28 O UNK 0 3.458 -1.106 0.926 0.00 0.00 O+0 HETATM 29 C UNK 0 1.487 0.081 1.677 0.00 0.00 C+0 HETATM 30 O UNK 0 1.771 -0.547 2.946 0.00 0.00 O+0 HETATM 31 C UNK 0 -0.680 4.103 1.544 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.348 3.875 2.922 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.037 4.826 1.546 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.815 6.189 1.949 0.00 0.00 O+0 HETATM 35 C UNK 0 -7.495 3.830 0.695 0.00 0.00 C+0 HETATM 36 O UNK 0 -7.739 5.134 0.165 0.00 0.00 O+0 HETATM 37 C UNK 0 -8.589 2.884 0.205 0.00 0.00 C+0 HETATM 38 O UNK 0 -9.855 3.333 0.715 0.00 0.00 O+0 HETATM 39 C UNK 0 -8.323 1.444 0.642 0.00 0.00 C+0 HETATM 40 O UNK 0 -9.366 0.632 0.074 0.00 0.00 O+0 HETATM 41 C UNK 0 -6.730 -3.764 -0.333 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.476 -3.645 -1.201 0.00 0.00 C+0 HETATM 43 C UNK 0 -4.141 -3.775 -0.414 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.039 -5.249 0.080 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.179 -2.882 0.839 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.080 -2.232 1.274 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.722 -2.276 0.642 0.00 0.00 C+0 HETATM 48 C UNK 0 -1.574 -3.334 -0.474 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.157 -3.325 -1.211 0.00 0.00 C+0 HETATM 50 C UNK 0 0.172 -1.934 -1.810 0.00 0.00 C+0 HETATM 51 C UNK 0 0.944 -3.655 -0.145 0.00 0.00 C+0 HETATM 52 C UNK 0 2.023 -4.648 -0.590 0.00 0.00 C+0 HETATM 53 C UNK 0 2.450 -4.474 -2.048 0.00 0.00 C+0 HETATM 54 O UNK 0 2.959 -3.158 -2.242 0.00 0.00 O+0 HETATM 55 C UNK 0 4.383 -3.022 -2.179 0.00 0.00 C+0 HETATM 56 O UNK 0 4.854 -3.425 -0.895 0.00 0.00 O+0 HETATM 57 C UNK 0 6.262 -3.255 -0.739 0.00 0.00 C+0 HETATM 58 C UNK 0 6.601 -1.772 -0.790 0.00 0.00 C+0 HETATM 59 O UNK 0 5.965 -1.088 0.299 0.00 0.00 O+0 HETATM 60 C UNK 0 6.156 -1.181 -2.132 0.00 0.00 C+0 HETATM 61 O UNK 0 6.275 0.253 -2.043 0.00 0.00 O+0 HETATM 62 C UNK 0 7.001 0.835 -3.124 0.00 0.00 C+0 HETATM 63 O UNK 0 8.394 0.610 -2.910 0.00 0.00 O+0 HETATM 64 C UNK 0 9.111 1.678 -2.284 0.00 0.00 C+0 HETATM 65 C UNK 0 8.269 2.502 -1.314 0.00 0.00 C+0 HETATM 66 O UNK 0 7.791 1.680 -0.240 0.00 0.00 O+0 HETATM 67 C UNK 0 7.109 3.168 -2.065 0.00 0.00 C+0 HETATM 68 O UNK 0 6.044 3.501 -1.160 0.00 0.00 O+0 HETATM 69 C UNK 0 6.589 2.320 -3.239 0.00 0.00 C+0 HETATM 70 O UNK 0 7.074 2.856 -4.482 0.00 0.00 O+0 HETATM 71 C UNK 0 4.700 -1.537 -2.484 0.00 0.00 C+0 HETATM 72 O UNK 0 4.526 -1.311 -3.904 0.00 0.00 O+0 HETATM 73 C UNK 0 3.763 -0.138 -4.203 0.00 0.00 C+0 HETATM 74 O UNK 0 2.388 -0.363 -3.922 0.00 0.00 O+0 HETATM 75 C UNK 0 1.558 0.790 -4.102 0.00 0.00 C+0 HETATM 76 C UNK 0 1.620 1.682 -2.867 0.00 0.00 C+0 HETATM 77 C UNK 0 1.894 1.583 -5.379 0.00 0.00 C+0 HETATM 78 O UNK 0 0.709 2.041 -6.045 0.00 0.00 O+0 HETATM 79 C UNK 0 2.678 0.696 -6.346 0.00 0.00 C+0 HETATM 80 O UNK 0 3.001 1.441 -7.535 0.00 0.00 O+0 HETATM 81 C UNK 0 3.975 0.208 -5.696 0.00 0.00 C+0 HETATM 82 O UNK 0 4.982 1.246 -5.833 0.00 0.00 O+0 HETATM 83 C UNK 0 1.235 -4.751 -3.009 0.00 0.00 C+0 HETATM 84 C UNK 0 1.400 -3.971 -4.332 0.00 0.00 C+0 HETATM 85 C UNK 0 1.331 -6.278 -3.350 0.00 0.00 C+0 HETATM 86 O UNK 0 0.321 -6.741 -4.232 0.00 0.00 O+0 HETATM 87 C UNK 0 -0.160 -4.456 -2.304 0.00 0.00 C+0 HETATM 88 C UNK 0 -1.353 -4.264 -3.267 0.00 0.00 C+0 HETATM 89 C UNK 0 -2.680 -4.397 -2.516 0.00 0.00 C+0 HETATM 90 C UNK 0 -2.872 -3.372 -1.367 0.00 0.00 C+0 HETATM 91 C UNK 0 -3.137 -1.982 -2.023 0.00 0.00 C+0 HETATM 92 C UNK 0 -5.484 -2.692 1.622 0.00 0.00 C+0 HETATM 93 C UNK 0 -5.612 -3.675 2.808 0.00 0.00 C+0 HETATM 94 H UNK 0 -5.872 -4.042 5.503 0.00 0.00 H+0 HETATM 95 H UNK 0 -7.509 -3.201 5.707 0.00 0.00 H+0 HETATM 96 H UNK 0 -7.697 -1.433 3.141 0.00 0.00 H+0 HETATM 97 H UNK 0 -8.815 -2.706 3.640 0.00 0.00 H+0 HETATM 98 H UNK 0 -8.935 -2.433 1.219 0.00 0.00 H+0 HETATM 99 H UNK 0 -8.305 -4.015 1.629 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.750 1.000 -0.838 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.069 3.241 -0.843 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.196 5.245 0.442 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.890 4.150 1.823 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.170 5.736 -0.076 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.128 3.463 -1.233 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.779 1.937 -1.231 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.189 1.211 -1.523 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.236 3.441 -2.912 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.600 2.185 1.100 0.00 0.00 H+0 HETATM 110 H UNK 0 0.002 1.338 2.569 0.00 0.00 H+0 HETATM 111 H UNK 0 2.690 2.999 0.748 0.00 0.00 H+0 HETATM 112 H UNK 0 4.736 3.823 1.883 0.00 0.00 H+0 HETATM 113 H UNK 0 4.123 3.203 3.434 0.00 0.00 H+0 HETATM 114 H UNK 0 3.264 4.498 2.613 0.00 0.00 H+0 HETATM 115 H UNK 0 4.148 0.875 2.433 0.00 0.00 H+0 HETATM 116 H UNK 0 5.325 0.600 0.549 0.00 0.00 H+0 HETATM 117 H UNK 0 2.604 0.402 -0.159 0.00 0.00 H+0 HETATM 118 H UNK 0 3.149 -1.537 1.752 0.00 0.00 H+0 HETATM 119 H UNK 0 0.801 -0.586 1.147 0.00 0.00 H+0 HETATM 120 H UNK 0 2.014 0.162 3.574 0.00 0.00 H+0 HETATM 121 H UNK 0 0.110 4.753 1.148 0.00 0.00 H+0 HETATM 122 H UNK 0 0.603 3.637 2.949 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.685 4.398 2.319 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.317 6.135 2.788 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.541 3.909 1.788 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.689 5.308 0.336 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.678 2.939 -0.888 0.00 0.00 H+0 HETATM 128 H UNK 0 -10.475 2.592 0.550 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.444 1.363 1.729 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.973 0.030 -0.595 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.778 -4.764 0.114 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.611 -3.697 -0.985 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.524 -4.412 -1.983 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.538 -2.684 -1.719 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.110 -5.460 0.615 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.127 -5.963 -0.744 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.841 -5.514 0.773 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.145 -1.599 2.159 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.988 -2.466 1.433 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.528 -1.266 0.270 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.562 -4.299 0.050 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.266 -1.772 -2.794 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.146 -1.110 -1.170 0.00 0.00 H+0 HETATM 144 H UNK 0 1.241 -1.775 -1.935 0.00 0.00 H+0 HETATM 145 H UNK 0 0.497 -4.080 0.762 0.00 0.00 H+0 HETATM 146 H UNK 0 1.428 -2.730 0.187 0.00 0.00 H+0 HETATM 147 H UNK 0 2.880 -4.534 0.083 0.00 0.00 H+0 HETATM 148 H UNK 0 1.657 -5.670 -0.435 0.00 0.00 H+0 HETATM 149 H UNK 0 3.252 -5.191 -2.267 0.00 0.00 H+0 HETATM 150 H UNK 0 4.822 -3.666 -2.953 0.00 0.00 H+0 HETATM 151 H UNK 0 6.524 -3.667 0.241 0.00 0.00 H+0 HETATM 152 H UNK 0 6.795 -3.826 -1.507 0.00 0.00 H+0 HETATM 153 H UNK 0 7.677 -1.619 -0.659 0.00 0.00 H+0 HETATM 154 H UNK 0 5.047 -1.449 0.374 0.00 0.00 H+0 HETATM 155 H UNK 0 6.820 -1.574 -2.915 0.00 0.00 H+0 HETATM 156 H UNK 0 6.746 0.328 -4.060 0.00 0.00 H+0 HETATM 157 H UNK 0 9.530 2.314 -3.072 0.00 0.00 H+0 HETATM 158 H UNK 0 9.949 1.216 -1.752 0.00 0.00 H+0 HETATM 159 H UNK 0 8.885 3.277 -0.845 0.00 0.00 H+0 HETATM 160 H UNK 0 7.291 0.934 -0.633 0.00 0.00 H+0 HETATM 161 H UNK 0 7.468 4.122 -2.471 0.00 0.00 H+0 HETATM 162 H UNK 0 5.992 2.780 -0.493 0.00 0.00 H+0 HETATM 163 H UNK 0 5.497 2.404 -3.267 0.00 0.00 H+0 HETATM 164 H UNK 0 6.554 2.404 -5.181 0.00 0.00 H+0 HETATM 165 H UNK 0 4.012 -0.899 -1.915 0.00 0.00 H+0 HETATM 166 H UNK 0 4.133 0.680 -3.581 0.00 0.00 H+0 HETATM 167 H UNK 0 0.532 0.412 -4.176 0.00 0.00 H+0 HETATM 168 H UNK 0 0.983 2.560 -2.993 0.00 0.00 H+0 HETATM 169 H UNK 0 1.291 1.126 -1.984 0.00 0.00 H+0 HETATM 170 H UNK 0 2.637 2.029 -2.659 0.00 0.00 H+0 HETATM 171 H UNK 0 2.480 2.482 -5.150 0.00 0.00 H+0 HETATM 172 H UNK 0 0.122 2.439 -5.374 0.00 0.00 H+0 HETATM 173 H UNK 0 2.059 -0.156 -6.655 0.00 0.00 H+0 HETATM 174 H UNK 0 2.155 1.862 -7.795 0.00 0.00 H+0 HETATM 175 H UNK 0 4.366 -0.650 -6.253 0.00 0.00 H+0 HETATM 176 H UNK 0 4.808 1.600 -6.736 0.00 0.00 H+0 HETATM 177 H UNK 0 1.288 -2.894 -4.189 0.00 0.00 H+0 HETATM 178 H UNK 0 0.669 -4.278 -5.087 0.00 0.00 H+0 HETATM 179 H UNK 0 2.393 -4.144 -4.763 0.00 0.00 H+0 HETATM 180 H UNK 0 2.289 -6.491 -3.839 0.00 0.00 H+0 HETATM 181 H UNK 0 1.296 -6.893 -2.444 0.00 0.00 H+0 HETATM 182 H UNK 0 -0.468 -6.936 -3.698 0.00 0.00 H+0 HETATM 183 H UNK 0 -0.387 -5.379 -1.746 0.00 0.00 H+0 HETATM 184 H UNK 0 -1.352 -5.024 -4.052 0.00 0.00 H+0 HETATM 185 H UNK 0 -1.308 -3.307 -3.791 0.00 0.00 H+0 HETATM 186 H UNK 0 -3.502 -4.320 -3.238 0.00 0.00 H+0 HETATM 187 H UNK 0 -2.712 -5.421 -2.132 0.00 0.00 H+0 HETATM 188 H UNK 0 -3.890 -2.050 -2.816 0.00 0.00 H+0 HETATM 189 H UNK 0 -2.259 -1.562 -2.507 0.00 0.00 H+0 HETATM 190 H UNK 0 -3.488 -1.235 -1.306 0.00 0.00 H+0 HETATM 191 H UNK 0 -5.392 -1.706 2.101 0.00 0.00 H+0 HETATM 192 H UNK 0 -4.667 -3.727 3.362 0.00 0.00 H+0 HETATM 193 H UNK 0 -5.835 -4.686 2.452 0.00 0.00 H+0 CONECT 1 2 94 95 CONECT 2 3 93 1 CONECT 3 4 2 96 97 CONECT 4 5 3 98 99 CONECT 5 92 4 6 41 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 39 10 8 100 CONECT 10 11 9 CONECT 11 35 10 12 101 CONECT 12 13 11 102 103 CONECT 13 12 14 CONECT 14 33 15 13 104 CONECT 15 16 14 CONECT 16 19 15 17 105 CONECT 17 18 16 106 107 CONECT 18 17 108 CONECT 19 31 16 20 109 CONECT 20 21 19 CONECT 21 29 22 20 110 CONECT 22 21 23 CONECT 23 22 25 24 111 CONECT 24 23 112 113 114 CONECT 25 27 23 26 115 CONECT 26 25 116 CONECT 27 25 29 28 117 CONECT 28 27 118 CONECT 29 27 21 30 119 CONECT 30 29 120 CONECT 31 33 19 32 121 CONECT 32 31 122 CONECT 33 14 31 34 123 CONECT 34 33 124 CONECT 35 37 11 36 125 CONECT 36 35 126 CONECT 37 39 35 38 127 CONECT 38 37 128 CONECT 39 9 37 40 129 CONECT 40 39 130 CONECT 41 42 5 131 132 CONECT 42 43 41 133 134 CONECT 43 44 90 45 42 CONECT 44 43 135 136 137 CONECT 45 46 43 92 CONECT 46 45 47 138 CONECT 47 48 46 139 140 CONECT 48 141 49 90 47 CONECT 49 50 51 87 48 CONECT 50 49 142 143 144 CONECT 51 52 49 145 146 CONECT 52 53 51 147 148 CONECT 53 54 52 83 149 CONECT 54 53 55 CONECT 55 71 56 54 150 CONECT 56 57 55 CONECT 57 58 56 151 152 CONECT 58 60 57 59 153 CONECT 59 58 154 CONECT 60 71 58 61 155 CONECT 61 60 62 CONECT 62 61 69 63 156 CONECT 63 64 62 CONECT 64 65 63 157 158 CONECT 65 66 67 64 159 CONECT 66 65 160 CONECT 67 69 65 68 161 CONECT 68 67 162 CONECT 69 62 67 70 163 CONECT 70 69 164 CONECT 71 55 60 72 165 CONECT 72 71 73 CONECT 73 72 81 74 166 CONECT 74 73 75 CONECT 75 74 77 76 167 CONECT 76 75 168 169 170 CONECT 77 78 79 75 171 CONECT 78 77 172 CONECT 79 80 77 81 173 CONECT 80 79 174 CONECT 81 79 73 82 175 CONECT 82 81 176 CONECT 83 84 85 53 87 CONECT 84 83 177 178 179 CONECT 85 83 86 180 181 CONECT 86 85 182 CONECT 87 183 83 49 88 CONECT 88 87 89 184 185 CONECT 89 88 90 186 187 CONECT 90 91 89 48 43 CONECT 91 90 188 189 190 CONECT 92 5 93 191 45 CONECT 93 92 2 192 193 CONECT 94 1 CONECT 95 1 CONECT 96 3 CONECT 97 3 CONECT 98 4 CONECT 99 4 CONECT 100 9 CONECT 101 11 CONECT 102 12 CONECT 103 12 CONECT 104 14 CONECT 105 16 CONECT 106 17 CONECT 107 17 CONECT 108 18 CONECT 109 19 CONECT 110 21 CONECT 111 23 CONECT 112 24 CONECT 113 24 CONECT 114 24 CONECT 115 25 CONECT 116 26 CONECT 117 27 CONECT 118 28 CONECT 119 29 CONECT 120 30 CONECT 121 31 CONECT 122 32 CONECT 123 33 CONECT 124 34 CONECT 125 35 CONECT 126 36 CONECT 127 37 CONECT 128 38 CONECT 129 39 CONECT 130 40 CONECT 131 41 CONECT 132 41 CONECT 133 42 CONECT 134 42 CONECT 135 44 CONECT 136 44 CONECT 137 44 CONECT 138 46 CONECT 139 47 CONECT 140 47 CONECT 141 48 CONECT 142 50 CONECT 143 50 CONECT 144 50 CONECT 145 51 CONECT 146 51 CONECT 147 52 CONECT 148 52 CONECT 149 53 CONECT 150 55 CONECT 151 57 CONECT 152 57 CONECT 153 58 CONECT 154 59 CONECT 155 60 CONECT 156 62 CONECT 157 64 CONECT 158 64 CONECT 159 65 CONECT 160 66 CONECT 161 67 CONECT 162 68 CONECT 163 69 CONECT 164 70 CONECT 165 71 CONECT 166 73 CONECT 167 75 CONECT 168 76 CONECT 169 76 CONECT 170 76 CONECT 171 77 CONECT 172 78 CONECT 173 79 CONECT 174 80 CONECT 175 81 CONECT 176 82 CONECT 177 84 CONECT 178 84 CONECT 179 84 CONECT 180 85 CONECT 181 85 CONECT 182 86 CONECT 183 87 CONECT 184 88 CONECT 185 88 CONECT 186 89 CONECT 187 89 CONECT 188 91 CONECT 189 91 CONECT 190 91 CONECT 191 92 CONECT 192 93 CONECT 193 93 MASTER 0 0 0 0 0 0 0 0 193 0 406 0 END SMILES for NP0038220 (yemuoside YM28)[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(=C([H])[H])C([H])([H])[C@@]3([H])C3=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]7([H])O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C4([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[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0038220 (yemuoside YM28)InChI=1S/C63H100O30/c1-24-10-15-63(58(81)93-56-47(79)42(74)39(71)32(88-56)22-84-52-48(80)43(75)50(31(19-64)87-52)91-54-45(77)40(72)36(68)25(2)85-54)17-16-61(6)27(28(63)18-24)8-9-34-59(4)13-12-35(60(5,23-65)33(59)11-14-62(34,61)7)89-57-51(92-55-46(78)41(73)37(69)26(3)86-55)49(30(67)21-83-57)90-53-44(76)38(70)29(66)20-82-53/h8,25-26,28-57,64-80H,1,9-23H2,2-7H3/t25-,26-,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+,53-,54-,55-,56-,57-,59-,60-,61+,62+,63-/m0/s1 3D Structure for NP0038220 (yemuoside YM28) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C63H100O30 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1337.4630 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1336.62994 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-5-hydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-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)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-5-hydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-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(=C([H])[H])C([H])([H])[C@@]3([H])C3=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]7([H])O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C4([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[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C63H100O30/c1-24-10-15-63(58(81)93-56-47(79)42(74)39(71)32(88-56)22-84-52-48(80)43(75)50(31(19-64)87-52)91-54-45(77)40(72)36(68)25(2)85-54)17-16-61(6)27(28(63)18-24)8-9-34-59(4)13-12-35(60(5,23-65)33(59)11-14-62(34,61)7)89-57-51(92-55-46(78)41(73)37(69)26(3)86-55)49(30(67)21-83-57)90-53-44(76)38(70)29(66)20-82-53/h8,25-26,28-57,64-80H,1,9-23H2,2-7H3/t25-,26-,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+,53-,54-,55-,56-,57-,59-,60-,61+,62+,63-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WIPJSJBVIZORKW-SZFJZGEUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 44139001 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
