Showing NP-Card for teaseedsaponin C (NP0041355)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 23:17:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:15:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0041355 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | teaseedsaponin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | teaseedsaponin C is found in Camellia sinensis (L.) KUNTZE. teaseedsaponin C was first documented in 2012 (Myose, M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0041355 (teaseedsaponin C)
Mrv1652306212101173D
175183 0 0 0 0 999 V2000
9.3359 -7.1440 7.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6790 -5.8236 8.1406 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8812 -4.7735 7.0491 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2530 -3.4616 7.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0619 -2.9733 7.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0713 -3.6706 6.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1483 -4.8170 5.7847 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0506 -2.8008 5.9642 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0018 -3.2645 5.0834 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9715 -4.0457 5.9117 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8243 -4.6295 5.0479 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2604 -5.9665 4.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6207 -4.9090 5.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4014 -3.6508 3.9157 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8102 -2.2043 4.2517 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2378 -1.0753 3.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7888 -1.2944 2.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4875 -0.2301 1.1655 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0159 1.1968 1.4913 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3947 2.2623 0.4561 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2222 3.5726 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5220 1.7523 -1.0130 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2083 2.6124 -2.0454 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6952 2.7688 -1.7068 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3407 3.6155 -2.6677 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6480 3.0059 -3.9231 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8388 4.0451 -4.8950 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1201 4.6582 -4.8173 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4820 5.3061 -3.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3238 4.9172 -2.6816 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7408 6.4024 -3.2113 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1969 3.6573 -5.2644 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4899 3.8950 -6.6596 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7463 2.1918 -5.0774 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8773 1.3025 -4.9620 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6216 1.0769 -6.1660 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8209 0.3551 -5.8460 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5895 -1.0010 -5.4701 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8674 -1.7892 -6.5648 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6475 -2.3492 -6.0338 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5135 -0.8977 -7.7567 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6569 -1.6504 -8.6380 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7817 0.3497 -7.2501 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5800 1.2307 -8.3671 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2371 1.2681 -8.8468 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6355 2.4688 -8.3493 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3054 2.6475 -8.8350 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2796 2.7480 -10.3606 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9449 2.8723 -10.8541 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9038 1.4858 -10.9595 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9982 1.6035 -12.3869 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2978 1.2479 -10.3837 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7961 -0.0241 -10.8468 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8554 2.0239 -3.8313 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3046 0.6878 -3.8193 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0527 -0.2732 -3.0666 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9027 -0.0009 -1.6645 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1917 -1.1418 -0.8464 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2805 -0.6753 0.6105 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3883 -1.7815 1.5014 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1518 -2.2694 -1.0586 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0594 -2.2240 -0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5424 -2.2253 -2.4699 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3392 -1.4417 -2.4691 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5531 -1.6882 -3.4805 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6533 -2.6152 -3.5347 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9352 3.3544 -0.2700 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5663 4.8532 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4734 3.2589 -0.0100 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8880 4.0179 1.1212 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1375 2.4553 0.7616 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3879 2.7580 2.2496 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7441 1.7376 3.2058 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7906 1.5303 3.0232 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4821 2.8553 3.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3881 0.3357 3.9896 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6391 0.3994 5.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9331 0.5137 4.2390 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6846 -0.6627 4.9182 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3887 -0.6447 6.3180 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3693 -2.0564 4.2969 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9909 -2.0903 2.8628 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4104 -1.9651 2.9277 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1802 -7.8810 8.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4142 -7.0197 7.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9114 -7.5468 6.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6081 -5.9920 8.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1001 -5.4677 9.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5066 -5.1410 6.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9546 -4.6025 6.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8614 -2.8370 8.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7630 -1.9881 7.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4353 -3.9653 4.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5745 -3.3816 6.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4684 -4.8491 6.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1271 -5.8382 3.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5335 -6.6968 5.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4522 -6.4017 3.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8975 -5.5851 6.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2033 -5.3751 5.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2394 -3.9839 6.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3160 -3.7091 3.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8529 -3.9569 2.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4066 -2.0512 5.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7050 -2.3048 1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5922 -0.2443 1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9540 -0.5619 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1017 1.1687 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2593 3.3736 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8018 4.3051 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3054 4.0849 -0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0932 0.7508 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5802 1.6663 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2614 3.5915 -2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0964 2.1255 -3.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1516 1.7756 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7653 2.4649 -4.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1080 5.4857 -5.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9825 6.6512 -2.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1483 3.8306 -4.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7559 3.5380 -7.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1497 1.8675 -5.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9787 2.0381 -6.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0585 -1.0327 -4.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5754 -1.4464 -5.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4705 -2.6451 -6.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1877 -2.6906 -6.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4120 -0.6259 -8.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5473 -1.1075 -9.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8136 0.0517 -6.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6662 0.3979 -8.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6654 1.8321 -8.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9054 3.5678 -8.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8429 3.6257 -10.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5896 3.7215 -10.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2621 0.6144 -10.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1117 1.8980 -12.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9977 2.0091 -10.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6755 0.0066 -11.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4273 2.1925 -2.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1168 -0.1910 -3.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1801 -1.5243 -1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3969 -0.0919 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1516 -0.0236 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5590 -1.4088 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6571 -3.2312 -0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4698 -2.3813 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2417 -3.2439 -2.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9914 -1.5499 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1005 -1.6518 -4.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0636 -2.5079 -4.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2958 5.4583 -0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5978 5.0731 -0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5543 5.2306 0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0367 3.6429 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7813 2.2211 0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8610 4.0267 1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5938 1.4673 0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4600 2.7199 2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0691 3.7728 2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2678 0.7804 3.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9636 2.0844 4.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9613 3.7532 3.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5167 2.9550 4.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5104 2.9143 3.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6384 1.4108 5.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0744 -0.2311 6.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4019 0.0717 5.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4235 0.7118 3.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0995 1.3982 4.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7569 -0.4439 4.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0169 -1.2665 6.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7687 -3.0351 2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6299 -1.2822 2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7464 -2.0438 2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
74 76 1 0 0 0 0
81 82 1 6 0 0 0
16 17 2 0 0 0 0
16 76 1 0 0 0 0
17 18 1 0 0 0 0
20 21 1 6 0 0 0
16 15 1 0 0 0 0
76 78 1 0 0 0 0
11 13 1 1 0 0 0
71 20 1 0 0 0 0
29 31 1 0 0 0 0
43 36 1 0 0 0 0
43 41 1 0 0 0 0
39 41 1 0 0 0 0
39 38 1 0 0 0 0
38 37 1 0 0 0 0
71 67 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 67 1 0 0 0 0
24 25 1 0 0 0 0
37 36 1 0 0 0 0
67 69 1 1 0 0 0
39 40 1 0 0 0 0
67 68 1 0 0 0 0
79 80 1 0 0 0 0
9 8 1 0 0 0 0
41 42 1 0 0 0 0
29 30 2 0 0 0 0
43 44 1 0 0 0 0
26 54 1 0 0 0 0
54 34 1 0 0 0 0
34 32 1 0 0 0 0
32 28 1 0 0 0 0
28 27 1 0 0 0 0
27 26 1 0 0 0 0
32 33 1 0 0 0 0
34 35 1 0 0 0 0
56 65 1 0 0 0 0
65 63 1 0 0 0 0
63 61 1 0 0 0 0
61 58 1 0 0 0 0
58 57 1 0 0 0 0
57 56 1 0 0 0 0
61 62 1 0 0 0 0
63 64 1 0 0 0 0
65 66 1 0 0 0 0
54 55 1 0 0 0 0
59 60 1 0 0 0 0
82 83 1 0 0 0 0
78 79 1 0 0 0 0
79 81 1 0 0 0 0
15 81 1 0 0 0 0
20 19 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
19 74 1 0 0 0 0
15 14 1 0 0 0 0
45 52 1 0 0 0 0
52 50 1 0 0 0 0
50 48 1 0 0 0 0
48 47 1 0 0 0 0
47 46 1 0 0 0 0
46 45 1 0 0 0 0
48 49 1 0 0 0 0
50 51 1 0 0 0 0
52 53 1 0 0 0 0
81 9 1 0 0 0 0
69 70 1 0 0 0 0
9 10 1 0 0 0 0
8 6 1 0 0 0 0
10 11 1 0 0 0 0
6 7 2 0 0 0 0
11 14 1 0 0 0 0
6 5 1 0 0 0 0
11 12 1 0 0 0 0
5 4 2 0 0 0 0
76 77 1 1 0 0 0
4 3 1 0 0 0 0
19 18 1 0 0 0 0
3 2 1 0 0 0 0
74 75 1 1 0 0 0
2 1 1 0 0 0 0
36 35 1 0 0 0 0
28 29 1 0 0 0 0
26 25 1 0 0 0 0
58 59 1 0 0 0 0
56 55 1 0 0 0 0
45 44 1 0 0 0 0
40127 1 0 0 0 0
36123 1 6 0 0 0
39126 1 6 0 0 0
41128 1 6 0 0 0
42129 1 0 0 0 0
43130 1 1 0 0 0
38124 1 0 0 0 0
38125 1 0 0 0 0
26117 1 6 0 0 0
32120 1 1 0 0 0
33121 1 0 0 0 0
34122 1 6 0 0 0
54140 1 1 0 0 0
28118 1 6 0 0 0
31119 1 0 0 0 0
72159 1 0 0 0 0
72160 1 0 0 0 0
73161 1 0 0 0 0
73162 1 0 0 0 0
19108 1 1 0 0 0
17105 1 0 0 0 0
18106 1 0 0 0 0
18107 1 0 0 0 0
21109 1 0 0 0 0
21110 1 0 0 0 0
21111 1 0 0 0 0
78169 1 0 0 0 0
78170 1 0 0 0 0
79171 1 1 0 0 0
15104 1 1 0 0 0
9 93 1 6 0 0 0
10 94 1 0 0 0 0
10 95 1 0 0 0 0
14102 1 0 0 0 0
14103 1 0 0 0 0
12 96 1 0 0 0 0
12 97 1 0 0 0 0
12 98 1 0 0 0 0
77166 1 0 0 0 0
77167 1 0 0 0 0
77168 1 0 0 0 0
75163 1 0 0 0 0
75164 1 0 0 0 0
75165 1 0 0 0 0
82173 1 0 0 0 0
82174 1 0 0 0 0
13 99 1 0 0 0 0
13100 1 0 0 0 0
13101 1 0 0 0 0
71158 1 1 0 0 0
22112 1 0 0 0 0
22113 1 0 0 0 0
23114 1 0 0 0 0
23115 1 0 0 0 0
24116 1 1 0 0 0
69155 1 0 0 0 0
69156 1 0 0 0 0
68152 1 0 0 0 0
68153 1 0 0 0 0
68154 1 0 0 0 0
80172 1 0 0 0 0
62147 1 0 0 0 0
56141 1 6 0 0 0
61146 1 6 0 0 0
63148 1 6 0 0 0
64149 1 0 0 0 0
65150 1 6 0 0 0
66151 1 0 0 0 0
59143 1 0 0 0 0
59144 1 0 0 0 0
58142 1 6 0 0 0
60145 1 0 0 0 0
83175 1 0 0 0 0
49135 1 0 0 0 0
45131 1 1 0 0 0
48134 1 1 0 0 0
50136 1 6 0 0 0
51137 1 0 0 0 0
52138 1 6 0 0 0
53139 1 0 0 0 0
47132 1 0 0 0 0
47133 1 0 0 0 0
70157 1 0 0 0 0
5 92 1 0 0 0 0
4 91 1 0 0 0 0
3 89 1 0 0 0 0
3 90 1 0 0 0 0
2 87 1 0 0 0 0
2 88 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
M END
3D MOL for NP0041355 (teaseedsaponin C)
RDKit 3D
175183 0 0 0 0 0 0 0 0999 V2000
9.3359 -7.1440 7.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6790 -5.8236 8.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8812 -4.7735 7.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2530 -3.4616 7.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0619 -2.9733 7.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0713 -3.6706 6.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1483 -4.8170 5.7847 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0506 -2.8008 5.9642 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0018 -3.2645 5.0834 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9715 -4.0457 5.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8243 -4.6295 5.0479 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2604 -5.9665 4.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6207 -4.9090 5.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4014 -3.6508 3.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8102 -2.2043 4.2517 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2378 -1.0753 3.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7888 -1.2944 2.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4875 -0.2301 1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0159 1.1968 1.4913 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3947 2.2623 0.4561 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2222 3.5726 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5220 1.7523 -1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2083 2.6124 -2.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6952 2.7688 -1.7068 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3407 3.6155 -2.6677 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6480 3.0059 -3.9231 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8388 4.0451 -4.8950 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1201 4.6582 -4.8173 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4820 5.3061 -3.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3238 4.9172 -2.6816 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7408 6.4024 -3.2113 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1969 3.6573 -5.2644 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4899 3.8950 -6.6596 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.9613 3.7532 3.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5167 2.9550 4.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5104 2.9143 3.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6384 1.4108 5.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0744 -0.2311 6.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4235 0.7118 3.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.7464 -2.0438 2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
74 76 1 0
81 82 1 6
16 17 2 0
16 76 1 0
17 18 1 0
20 21 1 6
16 15 1 0
76 78 1 0
11 13 1 1
71 20 1 0
29 31 1 0
43 36 1 0
43 41 1 0
39 41 1 0
39 38 1 0
38 37 1 0
71 67 1 0
20 22 1 0
22 23 1 0
23 24 1 0
24 67 1 0
24 25 1 0
37 36 1 0
67 69 1 1
39 40 1 0
67 68 1 0
79 80 1 0
9 8 1 0
41 42 1 0
29 30 2 0
43 44 1 0
26 54 1 0
54 34 1 0
34 32 1 0
32 28 1 0
28 27 1 0
27 26 1 0
32 33 1 0
34 35 1 0
56 65 1 0
65 63 1 0
63 61 1 0
61 58 1 0
58 57 1 0
57 56 1 0
61 62 1 0
63 64 1 0
65 66 1 0
54 55 1 0
59 60 1 0
82 83 1 0
78 79 1 0
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15 81 1 0
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15 14 1 0
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48 47 1 0
47 46 1 0
46 45 1 0
48 49 1 0
50 51 1 0
52 53 1 0
81 9 1 0
69 70 1 0
9 10 1 0
8 6 1 0
10 11 1 0
6 7 2 0
11 14 1 0
6 5 1 0
11 12 1 0
5 4 2 0
76 77 1 1
4 3 1 0
19 18 1 0
3 2 1 0
74 75 1 1
2 1 1 0
36 35 1 0
28 29 1 0
26 25 1 0
58 59 1 0
56 55 1 0
45 44 1 0
40127 1 0
36123 1 6
39126 1 6
41128 1 6
42129 1 0
43130 1 1
38124 1 0
38125 1 0
26117 1 6
32120 1 1
33121 1 0
34122 1 6
54140 1 1
28118 1 6
31119 1 0
72159 1 0
72160 1 0
73161 1 0
73162 1 0
19108 1 1
17105 1 0
18106 1 0
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21109 1 0
21110 1 0
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78169 1 0
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15104 1 1
9 93 1 6
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12 98 1 0
77166 1 0
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75163 1 0
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13 99 1 0
13100 1 0
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23114 1 0
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68152 1 0
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80172 1 0
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61146 1 6
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66151 1 0
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60145 1 0
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49135 1 0
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48134 1 1
50136 1 6
51137 1 0
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5 92 1 0
4 91 1 0
3 89 1 0
3 90 1 0
2 87 1 0
2 88 1 0
1 84 1 0
1 85 1 0
1 86 1 0
M END
3D SDF for NP0041355 (teaseedsaponin C)
Mrv1652306212101173D
175183 0 0 0 0 999 V2000
9.3359 -7.1440 7.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6790 -5.8236 8.1406 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8812 -4.7735 7.0491 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2530 -3.4616 7.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0619 -2.9733 7.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0713 -3.6706 6.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1483 -4.8170 5.7847 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0506 -2.8008 5.9642 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0018 -3.2645 5.0834 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9715 -4.0457 5.9117 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8243 -4.6295 5.0479 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2604 -5.9665 4.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6207 -4.9090 5.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4014 -3.6508 3.9157 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8102 -2.2043 4.2517 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2378 -1.0753 3.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7888 -1.2944 2.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4875 -0.2301 1.1655 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0159 1.1968 1.4913 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3947 2.2623 0.4561 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2222 3.5726 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5220 1.7523 -1.0130 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2083 2.6124 -2.0454 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6952 2.7688 -1.7068 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3407 3.6155 -2.6677 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6480 3.0059 -3.9231 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8388 4.0451 -4.8950 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1201 4.6582 -4.8173 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4820 5.3061 -3.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3238 4.9172 -2.6816 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7408 6.4024 -3.2113 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1969 3.6573 -5.2644 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4899 3.8950 -6.6596 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7463 2.1918 -5.0774 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8773 1.3025 -4.9620 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6216 1.0769 -6.1660 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8209 0.3551 -5.8460 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5895 -1.0010 -5.4701 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8674 -1.7892 -6.5648 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6475 -2.3492 -6.0338 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5135 -0.8977 -7.7567 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6569 -1.6504 -8.6380 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7817 0.3497 -7.2501 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5800 1.2307 -8.3671 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2371 1.2681 -8.8468 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6355 2.4688 -8.3493 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3054 2.6475 -8.8350 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2796 2.7480 -10.3606 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9449 2.8723 -10.8541 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9038 1.4858 -10.9595 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9982 1.6035 -12.3869 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2978 1.2479 -10.3837 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7961 -0.0241 -10.8468 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8554 2.0239 -3.8313 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3046 0.6878 -3.8193 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0527 -0.2732 -3.0666 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9027 -0.0009 -1.6645 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1917 -1.1418 -0.8464 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2805 -0.6753 0.6105 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3883 -1.7815 1.5014 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1518 -2.2694 -1.0586 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0594 -2.2240 -0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5424 -2.2253 -2.4699 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3392 -1.4417 -2.4691 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5531 -1.6882 -3.4805 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6533 -2.6152 -3.5347 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9352 3.3544 -0.2700 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5663 4.8532 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4734 3.2589 -0.0100 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8880 4.0179 1.1212 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1375 2.4553 0.7616 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3879 2.7580 2.2496 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7441 1.7376 3.2058 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7906 1.5303 3.0232 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4821 2.8553 3.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3881 0.3357 3.9896 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6391 0.3994 5.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9331 0.5137 4.2390 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6846 -0.6627 4.9182 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3887 -0.6447 6.3180 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3693 -2.0564 4.2969 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9909 -2.0903 2.8628 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4104 -1.9651 2.9277 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1802 -7.8810 8.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4142 -7.0197 7.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9114 -7.5468 6.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6081 -5.9920 8.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1001 -5.4677 9.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5066 -5.1410 6.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9546 -4.6025 6.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8614 -2.8370 8.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7630 -1.9881 7.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4353 -3.9653 4.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5745 -3.3816 6.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4684 -4.8491 6.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1271 -5.8382 3.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5335 -6.6968 5.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4522 -6.4017 3.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8975 -5.5851 6.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2033 -5.3751 5.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2394 -3.9839 6.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3160 -3.7091 3.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8529 -3.9569 2.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4066 -2.0512 5.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7050 -2.3048 1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5922 -0.2443 1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9540 -0.5619 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1017 1.1687 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2593 3.3736 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8018 4.3051 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3054 4.0849 -0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0932 0.7508 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5802 1.6663 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2614 3.5915 -2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0964 2.1255 -3.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1516 1.7756 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7653 2.4649 -4.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1080 5.4857 -5.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9825 6.6512 -2.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1483 3.8306 -4.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7559 3.5380 -7.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1497 1.8675 -5.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9787 2.0381 -6.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0585 -1.0327 -4.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5754 -1.4464 -5.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4705 -2.6451 -6.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1877 -2.6906 -6.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4120 -0.6259 -8.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5473 -1.1075 -9.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8136 0.0517 -6.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6662 0.3979 -8.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6654 1.8321 -8.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9054 3.5678 -8.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8429 3.6257 -10.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5896 3.7215 -10.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2621 0.6144 -10.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1117 1.8980 -12.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9977 2.0091 -10.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6755 0.0066 -11.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4273 2.1925 -2.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1168 -0.1910 -3.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1801 -1.5243 -1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3969 -0.0919 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1516 -0.0236 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5590 -1.4088 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6571 -3.2312 -0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4698 -2.3813 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2417 -3.2439 -2.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9914 -1.5499 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1005 -1.6518 -4.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0636 -2.5079 -4.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2958 5.4583 -0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5978 5.0731 -0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5543 5.2306 0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0367 3.6429 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7813 2.2211 0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8610 4.0267 1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5938 1.4673 0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4600 2.7199 2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0691 3.7728 2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2678 0.7804 3.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9636 2.0844 4.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9613 3.7532 3.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5167 2.9550 4.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5104 2.9143 3.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6384 1.4108 5.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0744 -0.2311 6.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4019 0.0717 5.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4235 0.7118 3.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0995 1.3982 4.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7569 -0.4439 4.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0169 -1.2665 6.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7687 -3.0351 2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6299 -1.2822 2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7464 -2.0438 2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
74 76 1 0 0 0 0
81 82 1 6 0 0 0
16 17 2 0 0 0 0
16 76 1 0 0 0 0
17 18 1 0 0 0 0
20 21 1 6 0 0 0
16 15 1 0 0 0 0
76 78 1 0 0 0 0
11 13 1 1 0 0 0
71 20 1 0 0 0 0
29 31 1 0 0 0 0
43 36 1 0 0 0 0
43 41 1 0 0 0 0
39 41 1 0 0 0 0
39 38 1 0 0 0 0
38 37 1 0 0 0 0
71 67 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 67 1 0 0 0 0
24 25 1 0 0 0 0
37 36 1 0 0 0 0
67 69 1 1 0 0 0
39 40 1 0 0 0 0
67 68 1 0 0 0 0
79 80 1 0 0 0 0
9 8 1 0 0 0 0
41 42 1 0 0 0 0
29 30 2 0 0 0 0
43 44 1 0 0 0 0
26 54 1 0 0 0 0
54 34 1 0 0 0 0
34 32 1 0 0 0 0
32 28 1 0 0 0 0
28 27 1 0 0 0 0
27 26 1 0 0 0 0
32 33 1 0 0 0 0
34 35 1 0 0 0 0
56 65 1 0 0 0 0
65 63 1 0 0 0 0
63 61 1 0 0 0 0
61 58 1 0 0 0 0
58 57 1 0 0 0 0
57 56 1 0 0 0 0
61 62 1 0 0 0 0
63 64 1 0 0 0 0
65 66 1 0 0 0 0
54 55 1 0 0 0 0
59 60 1 0 0 0 0
82 83 1 0 0 0 0
78 79 1 0 0 0 0
79 81 1 0 0 0 0
15 81 1 0 0 0 0
20 19 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
19 74 1 0 0 0 0
15 14 1 0 0 0 0
45 52 1 0 0 0 0
52 50 1 0 0 0 0
50 48 1 0 0 0 0
48 47 1 0 0 0 0
47 46 1 0 0 0 0
46 45 1 0 0 0 0
48 49 1 0 0 0 0
50 51 1 0 0 0 0
52 53 1 0 0 0 0
81 9 1 0 0 0 0
69 70 1 0 0 0 0
9 10 1 0 0 0 0
8 6 1 0 0 0 0
10 11 1 0 0 0 0
6 7 2 0 0 0 0
11 14 1 0 0 0 0
6 5 1 0 0 0 0
11 12 1 0 0 0 0
5 4 2 0 0 0 0
76 77 1 1 0 0 0
4 3 1 0 0 0 0
19 18 1 0 0 0 0
3 2 1 0 0 0 0
74 75 1 1 0 0 0
2 1 1 0 0 0 0
36 35 1 0 0 0 0
28 29 1 0 0 0 0
26 25 1 0 0 0 0
58 59 1 0 0 0 0
56 55 1 0 0 0 0
45 44 1 0 0 0 0
40127 1 0 0 0 0
36123 1 6 0 0 0
39126 1 6 0 0 0
41128 1 6 0 0 0
42129 1 0 0 0 0
43130 1 1 0 0 0
38124 1 0 0 0 0
38125 1 0 0 0 0
26117 1 6 0 0 0
32120 1 1 0 0 0
33121 1 0 0 0 0
34122 1 6 0 0 0
54140 1 1 0 0 0
28118 1 6 0 0 0
31119 1 0 0 0 0
72159 1 0 0 0 0
72160 1 0 0 0 0
73161 1 0 0 0 0
73162 1 0 0 0 0
19108 1 1 0 0 0
17105 1 0 0 0 0
18106 1 0 0 0 0
18107 1 0 0 0 0
21109 1 0 0 0 0
21110 1 0 0 0 0
21111 1 0 0 0 0
78169 1 0 0 0 0
78170 1 0 0 0 0
79171 1 1 0 0 0
15104 1 1 0 0 0
9 93 1 6 0 0 0
10 94 1 0 0 0 0
10 95 1 0 0 0 0
14102 1 0 0 0 0
14103 1 0 0 0 0
12 96 1 0 0 0 0
12 97 1 0 0 0 0
12 98 1 0 0 0 0
77166 1 0 0 0 0
77167 1 0 0 0 0
77168 1 0 0 0 0
75163 1 0 0 0 0
75164 1 0 0 0 0
75165 1 0 0 0 0
82173 1 0 0 0 0
82174 1 0 0 0 0
13 99 1 0 0 0 0
13100 1 0 0 0 0
13101 1 0 0 0 0
71158 1 1 0 0 0
22112 1 0 0 0 0
22113 1 0 0 0 0
23114 1 0 0 0 0
23115 1 0 0 0 0
24116 1 1 0 0 0
69155 1 0 0 0 0
69156 1 0 0 0 0
68152 1 0 0 0 0
68153 1 0 0 0 0
68154 1 0 0 0 0
80172 1 0 0 0 0
62147 1 0 0 0 0
56141 1 6 0 0 0
61146 1 6 0 0 0
63148 1 6 0 0 0
64149 1 0 0 0 0
65150 1 6 0 0 0
66151 1 0 0 0 0
59143 1 0 0 0 0
59144 1 0 0 0 0
58142 1 6 0 0 0
60145 1 0 0 0 0
83175 1 0 0 0 0
49135 1 0 0 0 0
45131 1 1 0 0 0
48134 1 1 0 0 0
50136 1 6 0 0 0
51137 1 0 0 0 0
52138 1 6 0 0 0
53139 1 0 0 0 0
47132 1 0 0 0 0
47133 1 0 0 0 0
70157 1 0 0 0 0
5 92 1 0 0 0 0
4 91 1 0 0 0 0
3 89 1 0 0 0 0
3 90 1 0 0 0 0
2 87 1 0 0 0 0
2 88 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
M END
> <DATABASE_ID>
NP0041355
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C3[C@@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H92O25/c1-8-9-10-11-36(65)78-35-20-53(2,3)18-27-26-12-13-32-54(4)16-15-34(55(5,24-60)31(54)14-17-56(32,6)57(26,7)19-33(64)58(27,35)25-61)79-52-47(83-50-42(71)40(69)39(68)30(21-59)77-50)44(43(72)45(81-52)48(73)74)80-51-46(38(67)29(63)23-76-51)82-49-41(70)37(66)28(62)22-75-49/h10-12,27-35,37-47,49-52,59-64,66-72H,8-9,13-25H2,1-7H3,(H,73,74)/b11-10-/t27-,28-,29+,30-,31-,32+,33-,34+,35+,37+,38+,39+,40+,41-,42-,43+,44+,45+,46-,47-,49+,50+,51+,52-,54+,55+,56-,57-,58+/m1/s1
> <INCHI_KEY>
PGHYOYBSDVYQBK-GWWMLMQVSA-N
> <FORMULA>
C58H92O25
> <MOLECULAR_WEIGHT>
1189.349
> <EXACT_MASS>
1188.592768462
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
175
> <JCHEM_AVERAGE_POLARIZABILITY>
125.12334542353483
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4R,4aR,6aR,6bS,8R,8aR,9S,12aR,14aS,14bR)-9-[(2Z)-hex-2-enoyloxy]-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.87
> <JCHEM_LOGP>
-0.4158976983333297
> <ALOGPS_LOGS>
-3.19
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.91194261261772
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.268381760151575
> <JCHEM_PKA_STRONGEST_BASIC>
-3.672687979278791
> <JCHEM_POLAR_SURFACE_AREA>
400.43000000000006
> <JCHEM_REFRACTIVITY>
284.758
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.68e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4R,4aR,6aR,6bS,8R,8aR,9S,12aR,14aS,14bR)-9-[(2Z)-hex-2-enoyloxy]-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0041355 (teaseedsaponin C)
RDKit 3D
175183 0 0 0 0 0 0 0 0999 V2000
9.3359 -7.1440 7.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6790 -5.8236 8.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8812 -4.7735 7.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2530 -3.4616 7.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0619 -2.9733 7.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0713 -3.6706 6.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1483 -4.8170 5.7847 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0506 -2.8008 5.9642 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0018 -3.2645 5.0834 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9715 -4.0457 5.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8243 -4.6295 5.0479 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2604 -5.9665 4.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6207 -4.9090 5.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4014 -3.6508 3.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8102 -2.2043 4.2517 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2378 -1.0753 3.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7888 -1.2944 2.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4875 -0.2301 1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0159 1.1968 1.4913 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3947 2.2623 0.4561 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2222 3.5726 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5220 1.7523 -1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2083 2.6124 -2.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6952 2.7688 -1.7068 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3407 3.6155 -2.6677 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6480 3.0059 -3.9231 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8388 4.0451 -4.8950 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1201 4.6582 -4.8173 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4820 5.3061 -3.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3238 4.9172 -2.6816 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7408 6.4024 -3.2113 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1969 3.6573 -5.2644 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4899 3.8950 -6.6596 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7463 2.1918 -5.0774 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8773 1.3025 -4.9620 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6216 1.0769 -6.1660 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8209 0.3551 -5.8460 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5895 -1.0010 -5.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8674 -1.7892 -6.5648 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6475 -2.3492 -6.0338 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5135 -0.8977 -7.7567 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6569 -1.6504 -8.6380 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7817 0.3497 -7.2501 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5800 1.2307 -8.3671 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2371 1.2681 -8.8468 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6355 2.4688 -8.3493 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3054 2.6475 -8.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2796 2.7480 -10.3606 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9449 2.8723 -10.8541 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9038 1.4858 -10.9595 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9982 1.6035 -12.3869 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2978 1.2479 -10.3837 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7961 -0.0241 -10.8468 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8554 2.0239 -3.8313 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3046 0.6878 -3.8193 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0527 -0.2732 -3.0666 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9027 -0.0009 -1.6645 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1917 -1.1418 -0.8464 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2805 -0.6753 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3883 -1.7815 1.5014 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1518 -2.2694 -1.0586 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0594 -2.2240 -0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5424 -2.2253 -2.4699 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3392 -1.4417 -2.4691 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5531 -1.6882 -3.4805 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6533 -2.6152 -3.5347 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9352 3.3544 -0.2700 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5663 4.8532 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4734 3.2589 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8880 4.0179 1.1212 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1375 2.4553 0.7616 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3879 2.7580 2.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7441 1.7376 3.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7906 1.5303 3.0232 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4821 2.8553 3.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3881 0.3357 3.9896 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6391 0.3994 5.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9331 0.5137 4.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6846 -0.6627 4.9182 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3887 -0.6447 6.3180 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3693 -2.0564 4.2969 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9909 -2.0903 2.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4104 -1.9651 2.9277 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0041355 (teaseedsaponin C)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 9.336 -7.144 7.770 0.00 0.00 C+0 HETATM 2 C UNK 0 8.679 -5.824 8.141 0.00 0.00 C+0 HETATM 3 C UNK 0 8.881 -4.774 7.049 0.00 0.00 C+0 HETATM 4 C UNK 0 8.253 -3.462 7.427 0.00 0.00 C+0 HETATM 5 C UNK 0 7.062 -2.973 7.044 0.00 0.00 C+0 HETATM 6 C UNK 0 6.071 -3.671 6.189 0.00 0.00 C+0 HETATM 7 O UNK 0 6.148 -4.817 5.785 0.00 0.00 O+0 HETATM 8 O UNK 0 5.051 -2.801 5.964 0.00 0.00 O+0 HETATM 9 C UNK 0 4.002 -3.264 5.083 0.00 0.00 C+0 HETATM 10 C UNK 0 2.971 -4.046 5.912 0.00 0.00 C+0 HETATM 11 C UNK 0 1.824 -4.630 5.048 0.00 0.00 C+0 HETATM 12 C UNK 0 2.260 -5.966 4.419 0.00 0.00 C+0 HETATM 13 C UNK 0 0.621 -4.909 5.970 0.00 0.00 C+0 HETATM 14 C UNK 0 1.401 -3.651 3.916 0.00 0.00 C+0 HETATM 15 C UNK 0 1.810 -2.204 4.252 0.00 0.00 C+0 HETATM 16 C UNK 0 1.238 -1.075 3.397 0.00 0.00 C+0 HETATM 17 C UNK 0 0.789 -1.294 2.156 0.00 0.00 C+0 HETATM 18 C UNK 0 0.488 -0.230 1.165 0.00 0.00 C+0 HETATM 19 C UNK 0 1.016 1.197 1.491 0.00 0.00 C+0 HETATM 20 C UNK 0 0.395 2.262 0.456 0.00 0.00 C+0 HETATM 21 C UNK 0 1.222 3.573 0.528 0.00 0.00 C+0 HETATM 22 C UNK 0 0.522 1.752 -1.013 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.208 2.612 -2.045 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.695 2.769 -1.707 0.00 0.00 C+0 HETATM 25 O UNK 0 -2.341 3.615 -2.668 0.00 0.00 O+0 HETATM 26 C UNK 0 -2.648 3.006 -3.923 0.00 0.00 C+0 HETATM 27 O UNK 0 -2.839 4.045 -4.895 0.00 0.00 O+0 HETATM 28 C UNK 0 -4.120 4.658 -4.817 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.482 5.306 -3.477 0.00 0.00 C+0 HETATM 30 O UNK 0 -5.324 4.917 -2.682 0.00 0.00 O+0 HETATM 31 O UNK 0 -3.741 6.402 -3.211 0.00 0.00 O+0 HETATM 32 C UNK 0 -5.197 3.657 -5.264 0.00 0.00 C+0 HETATM 33 O UNK 0 -5.490 3.895 -6.660 0.00 0.00 O+0 HETATM 34 C UNK 0 -4.746 2.192 -5.077 0.00 0.00 C+0 HETATM 35 O UNK 0 -5.877 1.303 -4.962 0.00 0.00 O+0 HETATM 36 C UNK 0 -6.622 1.077 -6.166 0.00 0.00 C+0 HETATM 37 O UNK 0 -7.821 0.355 -5.846 0.00 0.00 O+0 HETATM 38 C UNK 0 -7.590 -1.001 -5.470 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.867 -1.789 -6.565 0.00 0.00 C+0 HETATM 40 O UNK 0 -5.648 -2.349 -6.034 0.00 0.00 O+0 HETATM 41 C UNK 0 -6.513 -0.898 -7.757 0.00 0.00 C+0 HETATM 42 O UNK 0 -5.657 -1.650 -8.638 0.00 0.00 O+0 HETATM 43 C UNK 0 -5.782 0.350 -7.250 0.00 0.00 C+0 HETATM 44 O UNK 0 -5.580 1.231 -8.367 0.00 0.00 O+0 HETATM 45 C UNK 0 -4.237 1.268 -8.847 0.00 0.00 C+0 HETATM 46 O UNK 0 -3.636 2.469 -8.349 0.00 0.00 O+0 HETATM 47 C UNK 0 -2.305 2.648 -8.835 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.280 2.748 -10.361 0.00 0.00 C+0 HETATM 49 O UNK 0 -0.945 2.872 -10.854 0.00 0.00 O+0 HETATM 50 C UNK 0 -2.904 1.486 -10.960 0.00 0.00 C+0 HETATM 51 O UNK 0 -2.998 1.603 -12.387 0.00 0.00 O+0 HETATM 52 C UNK 0 -4.298 1.248 -10.384 0.00 0.00 C+0 HETATM 53 O UNK 0 -4.796 -0.024 -10.847 0.00 0.00 O+0 HETATM 54 C UNK 0 -3.855 2.024 -3.831 0.00 0.00 C+0 HETATM 55 O UNK 0 -3.305 0.688 -3.819 0.00 0.00 O+0 HETATM 56 C UNK 0 -4.053 -0.273 -3.067 0.00 0.00 C+0 HETATM 57 O UNK 0 -3.903 -0.001 -1.665 0.00 0.00 O+0 HETATM 58 C UNK 0 -4.192 -1.142 -0.846 0.00 0.00 C+0 HETATM 59 C UNK 0 -4.281 -0.675 0.611 0.00 0.00 C+0 HETATM 60 O UNK 0 -4.388 -1.782 1.501 0.00 0.00 O+0 HETATM 61 C UNK 0 -3.152 -2.269 -1.059 0.00 0.00 C+0 HETATM 62 O UNK 0 -2.059 -2.224 -0.120 0.00 0.00 O+0 HETATM 63 C UNK 0 -2.542 -2.225 -2.470 0.00 0.00 C+0 HETATM 64 O UNK 0 -1.339 -1.442 -2.469 0.00 0.00 O+0 HETATM 65 C UNK 0 -3.553 -1.688 -3.481 0.00 0.00 C+0 HETATM 66 O UNK 0 -4.653 -2.615 -3.535 0.00 0.00 O+0 HETATM 67 C UNK 0 -1.935 3.354 -0.270 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.566 4.853 -0.210 0.00 0.00 C+0 HETATM 69 C UNK 0 -3.473 3.259 -0.010 0.00 0.00 C+0 HETATM 70 O UNK 0 -3.888 4.018 1.121 0.00 0.00 O+0 HETATM 71 C UNK 0 -1.137 2.455 0.762 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.388 2.758 2.250 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.744 1.738 3.206 0.00 0.00 C+0 HETATM 74 C UNK 0 0.791 1.530 3.023 0.00 0.00 C+0 HETATM 75 C UNK 0 1.482 2.855 3.458 0.00 0.00 C+0 HETATM 76 C UNK 0 1.388 0.336 3.990 0.00 0.00 C+0 HETATM 77 C UNK 0 0.639 0.399 5.356 0.00 0.00 C+0 HETATM 78 C UNK 0 2.933 0.514 4.239 0.00 0.00 C+0 HETATM 79 C UNK 0 3.685 -0.663 4.918 0.00 0.00 C+0 HETATM 80 O UNK 0 3.389 -0.645 6.318 0.00 0.00 O+0 HETATM 81 C UNK 0 3.369 -2.056 4.297 0.00 0.00 C+0 HETATM 82 C UNK 0 3.991 -2.090 2.863 0.00 0.00 C+0 HETATM 83 O UNK 0 5.410 -1.965 2.928 0.00 0.00 O+0 HETATM 84 H UNK 0 9.180 -7.881 8.564 0.00 0.00 H+0 HETATM 85 H UNK 0 10.414 -7.020 7.628 0.00 0.00 H+0 HETATM 86 H UNK 0 8.911 -7.547 6.844 0.00 0.00 H+0 HETATM 87 H UNK 0 7.608 -5.992 8.307 0.00 0.00 H+0 HETATM 88 H UNK 0 9.100 -5.468 9.089 0.00 0.00 H+0 HETATM 89 H UNK 0 8.507 -5.141 6.089 0.00 0.00 H+0 HETATM 90 H UNK 0 9.955 -4.603 6.897 0.00 0.00 H+0 HETATM 91 H UNK 0 8.861 -2.837 8.080 0.00 0.00 H+0 HETATM 92 H UNK 0 6.763 -1.988 7.388 0.00 0.00 H+0 HETATM 93 H UNK 0 4.435 -3.965 4.358 0.00 0.00 H+0 HETATM 94 H UNK 0 2.575 -3.382 6.692 0.00 0.00 H+0 HETATM 95 H UNK 0 3.468 -4.849 6.471 0.00 0.00 H+0 HETATM 96 H UNK 0 3.127 -5.838 3.762 0.00 0.00 H+0 HETATM 97 H UNK 0 2.534 -6.697 5.189 0.00 0.00 H+0 HETATM 98 H UNK 0 1.452 -6.402 3.821 0.00 0.00 H+0 HETATM 99 H UNK 0 0.898 -5.585 6.787 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.203 -5.375 5.418 0.00 0.00 H+0 HETATM 101 H UNK 0 0.239 -3.984 6.416 0.00 0.00 H+0 HETATM 102 H UNK 0 0.316 -3.709 3.761 0.00 0.00 H+0 HETATM 103 H UNK 0 1.853 -3.957 2.965 0.00 0.00 H+0 HETATM 104 H UNK 0 1.407 -2.051 5.258 0.00 0.00 H+0 HETATM 105 H UNK 0 0.705 -2.305 1.763 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.592 -0.244 1.005 0.00 0.00 H+0 HETATM 107 H UNK 0 0.954 -0.562 0.230 0.00 0.00 H+0 HETATM 108 H UNK 0 2.102 1.169 1.319 0.00 0.00 H+0 HETATM 109 H UNK 0 2.259 3.374 0.818 0.00 0.00 H+0 HETATM 110 H UNK 0 0.802 4.305 1.217 0.00 0.00 H+0 HETATM 111 H UNK 0 1.305 4.085 -0.433 0.00 0.00 H+0 HETATM 112 H UNK 0 0.093 0.751 -1.114 0.00 0.00 H+0 HETATM 113 H UNK 0 1.580 1.666 -1.290 0.00 0.00 H+0 HETATM 114 H UNK 0 0.261 3.591 -2.178 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.096 2.126 -3.021 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.152 1.776 -1.739 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.765 2.465 -4.277 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.108 5.486 -5.539 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.982 6.651 -2.295 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.148 3.831 -4.751 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.756 3.538 -7.204 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.150 1.867 -5.934 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.979 2.038 -6.542 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.059 -1.033 -4.513 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.575 -1.446 -5.299 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.471 -2.645 -6.887 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.188 -2.691 -6.834 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.412 -0.626 -8.323 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.547 -1.107 -9.453 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.814 0.052 -6.830 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.666 0.398 -8.497 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.665 1.832 -8.476 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.905 3.568 -8.396 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.843 3.626 -10.700 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.590 3.721 -10.533 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.262 0.614 -10.777 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.112 1.898 -12.679 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.998 2.009 -10.750 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.676 0.007 -11.819 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.427 2.192 -2.911 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.117 -0.191 -3.301 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.180 -1.524 -1.135 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.397 -0.092 0.889 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.152 -0.024 0.741 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.559 -1.409 2.386 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.657 -3.231 -0.906 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.470 -2.381 0.757 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.242 -3.244 -2.743 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.991 -1.550 -1.558 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.100 -1.652 -4.479 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.064 -2.508 -4.424 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.296 5.458 -0.762 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.598 5.073 -0.660 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.554 5.231 0.817 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.037 3.643 -0.863 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.781 2.221 0.144 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.861 4.027 1.109 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.594 1.467 0.616 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.460 2.720 2.463 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.069 3.773 2.501 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.268 0.780 3.091 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.964 2.084 4.223 0.00 0.00 H+0 HETATM 163 H UNK 0 0.961 3.753 3.133 0.00 0.00 H+0 HETATM 164 H UNK 0 1.517 2.955 4.548 0.00 0.00 H+0 HETATM 165 H UNK 0 2.510 2.914 3.088 0.00 0.00 H+0 HETATM 166 H UNK 0 0.638 1.411 5.773 0.00 0.00 H+0 HETATM 167 H UNK 0 1.074 -0.231 6.132 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.402 0.072 5.255 0.00 0.00 H+0 HETATM 169 H UNK 0 3.424 0.712 3.278 0.00 0.00 H+0 HETATM 170 H UNK 0 3.099 1.398 4.866 0.00 0.00 H+0 HETATM 171 H UNK 0 4.757 -0.444 4.842 0.00 0.00 H+0 HETATM 172 H UNK 0 4.017 -1.266 6.731 0.00 0.00 H+0 HETATM 173 H UNK 0 3.769 -3.035 2.356 0.00 0.00 H+0 HETATM 174 H UNK 0 3.630 -1.282 2.222 0.00 0.00 H+0 HETATM 175 H UNK 0 5.746 -2.044 2.017 0.00 0.00 H+0 CONECT 1 2 84 85 86 CONECT 2 3 1 87 88 CONECT 3 4 2 89 90 CONECT 4 5 3 91 CONECT 5 6 4 92 CONECT 6 8 7 5 CONECT 7 6 CONECT 8 9 6 CONECT 9 8 81 10 93 CONECT 10 9 11 94 95 CONECT 11 13 10 14 12 CONECT 12 11 96 97 98 CONECT 13 11 99 100 101 CONECT 14 15 11 102 103 CONECT 15 16 81 14 104 CONECT 16 17 76 15 CONECT 17 16 18 105 CONECT 18 17 19 106 107 CONECT 19 20 74 18 108 CONECT 20 21 71 22 19 CONECT 21 20 109 110 111 CONECT 22 20 23 112 113 CONECT 23 22 24 114 115 CONECT 24 23 67 25 116 CONECT 25 24 26 CONECT 26 54 27 25 117 CONECT 27 28 26 CONECT 28 32 27 29 118 CONECT 29 31 30 28 CONECT 30 29 CONECT 31 29 119 CONECT 32 34 28 33 120 CONECT 33 32 121 CONECT 34 54 32 35 122 CONECT 35 34 36 CONECT 36 43 37 35 123 CONECT 37 38 36 CONECT 38 39 37 124 125 CONECT 39 41 38 40 126 CONECT 40 39 127 CONECT 41 43 39 42 128 CONECT 42 41 129 CONECT 43 36 41 44 130 CONECT 44 43 45 CONECT 45 52 46 44 131 CONECT 46 47 45 CONECT 47 48 46 132 133 CONECT 48 50 47 49 134 CONECT 49 48 135 CONECT 50 52 48 51 136 CONECT 51 50 137 CONECT 52 45 50 53 138 CONECT 53 52 139 CONECT 54 26 34 55 140 CONECT 55 54 56 CONECT 56 65 57 55 141 CONECT 57 58 56 CONECT 58 61 57 59 142 CONECT 59 60 58 143 144 CONECT 60 59 145 CONECT 61 63 58 62 146 CONECT 62 61 147 CONECT 63 65 61 64 148 CONECT 64 63 149 CONECT 65 56 63 66 150 CONECT 66 65 151 CONECT 67 71 24 69 68 CONECT 68 67 152 153 154 CONECT 69 67 70 155 156 CONECT 70 69 157 CONECT 71 20 67 72 158 CONECT 72 71 73 159 160 CONECT 73 72 74 161 162 CONECT 74 76 73 19 75 CONECT 75 74 163 164 165 CONECT 76 74 16 78 77 CONECT 77 76 166 167 168 CONECT 78 76 79 169 170 CONECT 79 80 78 81 171 CONECT 80 79 172 CONECT 81 82 79 15 9 CONECT 82 81 83 173 174 CONECT 83 82 175 CONECT 84 1 CONECT 85 1 CONECT 86 1 CONECT 87 2 CONECT 88 2 CONECT 89 3 CONECT 90 3 CONECT 91 4 CONECT 92 5 CONECT 93 9 CONECT 94 10 CONECT 95 10 CONECT 96 12 CONECT 97 12 CONECT 98 12 CONECT 99 13 CONECT 100 13 CONECT 101 13 CONECT 102 14 CONECT 103 14 CONECT 104 15 CONECT 105 17 CONECT 106 18 CONECT 107 18 CONECT 108 19 CONECT 109 21 CONECT 110 21 CONECT 111 21 CONECT 112 22 CONECT 113 22 CONECT 114 23 CONECT 115 23 CONECT 116 24 CONECT 117 26 CONECT 118 28 CONECT 119 31 CONECT 120 32 CONECT 121 33 CONECT 122 34 CONECT 123 36 CONECT 124 38 CONECT 125 38 CONECT 126 39 CONECT 127 40 CONECT 128 41 CONECT 129 42 CONECT 130 43 CONECT 131 45 CONECT 132 47 CONECT 133 47 CONECT 134 48 CONECT 135 49 CONECT 136 50 CONECT 137 51 CONECT 138 52 CONECT 139 53 CONECT 140 54 CONECT 141 56 CONECT 142 58 CONECT 143 59 CONECT 144 59 CONECT 145 60 CONECT 146 61 CONECT 147 62 CONECT 148 63 CONECT 149 64 CONECT 150 65 CONECT 151 66 CONECT 152 68 CONECT 153 68 CONECT 154 68 CONECT 155 69 CONECT 156 69 CONECT 157 70 CONECT 158 71 CONECT 159 72 CONECT 160 72 CONECT 161 73 CONECT 162 73 CONECT 163 75 CONECT 164 75 CONECT 165 75 CONECT 166 77 CONECT 167 77 CONECT 168 77 CONECT 169 78 CONECT 170 78 CONECT 171 79 CONECT 172 80 CONECT 173 82 CONECT 174 82 CONECT 175 83 MASTER 0 0 0 0 0 0 0 0 175 0 366 0 END SMILES for NP0041355 (teaseedsaponin C)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C3[C@@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] INCHI for NP0041355 (teaseedsaponin C)InChI=1S/C58H92O25/c1-8-9-10-11-36(65)78-35-20-53(2,3)18-27-26-12-13-32-54(4)16-15-34(55(5,24-60)31(54)14-17-56(32,6)57(26,7)19-33(64)58(27,35)25-61)79-52-47(83-50-42(71)40(69)39(68)30(21-59)77-50)44(43(72)45(81-52)48(73)74)80-51-46(38(67)29(63)23-76-51)82-49-41(70)37(66)28(62)22-75-49/h10-12,27-35,37-47,49-52,59-64,66-72H,8-9,13-25H2,1-7H3,(H,73,74)/b11-10-/t27-,28-,29+,30-,31-,32+,33-,34+,35+,37+,38+,39+,40+,41-,42-,43+,44+,45+,46-,47-,49+,50+,51+,52-,54+,55+,56-,57-,58+/m1/s1 3D Structure for NP0041355 (teaseedsaponin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C58H92O25 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1189.3490 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1188.59277 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4R,4aR,6aR,6bS,8R,8aR,9S,12aR,14aS,14bR)-9-[(2Z)-hex-2-enoyloxy]-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4R,4aR,6aR,6bS,8R,8aR,9S,12aR,14aS,14bR)-9-[(2Z)-hex-2-enoyloxy]-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C3[C@@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H92O25/c1-8-9-10-11-36(65)78-35-20-53(2,3)18-27-26-12-13-32-54(4)16-15-34(55(5,24-60)31(54)14-17-56(32,6)57(26,7)19-33(64)58(27,35)25-61)79-52-47(83-50-42(71)40(69)39(68)30(21-59)77-50)44(43(72)45(81-52)48(73)74)80-51-46(38(67)29(63)23-76-51)82-49-41(70)37(66)28(62)22-75-49/h10-12,27-35,37-47,49-52,59-64,66-72H,8-9,13-25H2,1-7H3,(H,73,74)/b11-10-/t27-,28-,29+,30-,31-,32+,33-,34+,35+,37+,38+,39+,40+,41-,42-,43+,44+,45+,46-,47-,49+,50+,51+,52-,54+,55+,56-,57-,58+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PGHYOYBSDVYQBK-GWWMLMQVSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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