Showing NP-Card for 11-oxomogroside IV A (NP0032925)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:36:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:02:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032925 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 11-oxomogroside IV A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 11-Oxomogroside IV-A belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. 11-oxomogroside IV A is found in Siraitia grosvenori and Siraitia grosvenorii. 11-oxomogroside IV A was first documented in 2007 (PMID: 17603208). Based on a literature review very few articles have been published on 11-Oxomogroside IV-A (PMID: 17477572). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0032925 (11-oxomogroside IV A)
Mrv1652306202101363D
168175 0 0 0 0 999 V2000
-4.6973 -1.8866 1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7874 -3.0407 1.9150 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8008 -3.1747 3.4663 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4297 -1.9233 4.2827 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9450 -1.7951 4.6915 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6645 -0.3951 4.9183 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2300 0.2715 3.7230 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1153 -0.1203 3.4396 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1331 0.8220 3.8203 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4809 0.0919 3.9152 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7515 -0.6219 2.7016 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1441 -0.9146 2.5657 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8094 0.2142 2.0152 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2173 0.0067 1.8141 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7946 1.2953 1.2036 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2496 1.5380 -0.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5028 -1.2157 0.9253 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9044 -1.5181 0.9232 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7420 -2.4441 1.4304 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8975 -3.5199 0.4894 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2655 -2.1256 1.6310 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6059 -3.2797 2.1801 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7867 1.4945 5.1540 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8449 2.3254 5.6402 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5063 2.3173 5.0229 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1660 2.3122 6.3026 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4271 1.7900 3.9131 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1321 2.4966 2.7031 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5447 -2.5994 5.9715 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0197 -2.5538 6.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2129 -2.0693 7.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9075 -3.9750 5.8170 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3564 -2.9563 1.3170 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4942 -4.2036 1.6864 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5113 -4.4508 0.5219 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6088 -3.1809 -0.3476 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3242 -2.1399 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2387 -3.3744 -1.8529 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2157 -3.8181 -2.1059 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1813 -2.7210 -2.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8559 -1.4445 -2.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3954 -0.9978 -2.7679 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2423 -0.0142 -3.9495 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1016 1.2427 -3.7881 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2861 1.0615 -2.8292 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2758 2.0752 -3.0710 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0628 3.2703 -2.3096 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9133 3.9649 -2.7812 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6557 5.1712 -2.0421 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3302 5.7572 -2.5447 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7330 4.8710 -2.1670 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9804 5.2172 -2.7647 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0264 5.0342 -1.8113 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1943 3.6875 -1.3502 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5088 3.4649 0.0064 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8164 2.1871 0.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7634 2.6134 -2.3638 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4642 1.3980 -2.0746 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0604 3.1303 -3.7649 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7673 2.1130 -4.7323 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2125 4.3789 -4.0515 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8920 5.1251 -5.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8183 6.1498 -2.2432 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6197 7.3541 -1.5020 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1233 5.4872 -1.7932 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2185 6.3707 -2.0859 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3222 4.1422 -2.4893 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4965 3.5136 -1.9430 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9283 -0.3581 -2.9540 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0739 -0.4333 -1.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5582 -0.5676 -4.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6513 -2.1707 -2.7852 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8201 -2.7479 -4.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0170 -1.5635 -2.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7674 -1.0311 -3.1916 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4045 -1.5162 -0.8918 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1516 -2.8686 -0.2275 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0804 -3.9191 -0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6041 -1.8450 2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0336 -2.0152 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1909 -0.9190 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2519 -3.9648 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8311 -3.4381 3.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1999 -4.0359 3.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0440 -1.9224 5.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7502 -1.0198 3.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3196 -2.1624 3.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8400 -0.0455 2.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2247 1.5619 3.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4562 -0.6458 4.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2804 0.8148 4.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5603 -1.1628 3.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6863 -0.1298 2.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5325 2.1515 1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8836 1.2388 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4327 2.4718 -0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2169 -1.0210 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9788 -2.3557 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1865 -2.8084 2.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2424 -4.1926 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7864 -1.9302 0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7005 -2.9702 2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6433 0.7206 5.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4737 2.8232 6.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2558 3.3665 4.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5596 1.4247 6.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4710 1.9991 4.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8026 2.2319 2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2934 -3.1834 6.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4900 -2.9504 5.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3407 -1.5384 6.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8712 -2.6321 8.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2988 -2.2007 7.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9910 -1.0115 7.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6487 -4.4487 6.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8966 -2.0656 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9454 -4.0312 2.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1100 -5.0981 1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5007 -4.6401 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8095 -5.3457 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2067 -2.1262 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3775 -2.3844 0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1642 -1.1159 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8246 -4.2470 -2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5939 -4.3921 -1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2329 -4.5121 -2.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2247 -3.0292 -2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2004 -0.4004 -1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7984 0.2998 -4.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5241 -0.5054 -4.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4638 2.0497 -3.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4434 1.5880 -4.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9168 1.1661 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9474 2.9993 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5355 4.9155 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1375 6.7375 -2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3506 5.8495 -3.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9919 6.2853 -3.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2716 3.5685 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4204 3.5340 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8145 4.2406 0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1747 1.6271 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6964 2.3787 -2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3248 0.8109 -2.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1325 3.3408 -3.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0208 2.4877 -5.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2497 4.0845 -4.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3362 5.8917 -5.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9022 6.4310 -3.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4857 7.8119 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1306 5.3613 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0242 5.8288 -1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5268 4.3008 -3.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4586 2.5865 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8416 0.3212 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6963 -0.2584 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5872 -1.3999 -1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8142 -0.5405 -5.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0659 -1.5373 -4.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3063 0.2023 -4.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1293 -3.1044 -4.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5241 -3.5886 -4.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2291 -2.0145 -4.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4658 -1.2559 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8688 -0.6935 -0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1341 -3.6436 -0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9099 -4.0008 -1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9715 -4.9238 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
25 23 1 0 0 0 0
23 9 1 0 0 0 0
9 8 1 0 0 0 0
8 7 1 0 0 0 0
23 24 1 0 0 0 0
25 26 1 0 0 0 0
27 28 1 0 0 0 0
10 11 1 0 0 0 0
12 11 1 0 0 0 0
50 51 1 0 0 0 0
52 51 1 0 0 0 0
44 45 1 0 0 0 0
55 56 1 0 0 0 0
52 61 1 0 0 0 0
61 59 1 0 0 0 0
59 57 1 0 0 0 0
44 43 1 0 0 0 0
45 69 1 0 0 0 0
69 41 1 0 0 0 0
42 43 1 0 0 0 0
42 41 1 0 0 0 0
57 54 1 0 0 0 0
54 53 1 0 0 0 0
53 52 1 0 0 0 0
57 58 1 0 0 0 0
42 72 1 0 0 0 0
41 40 2 0 0 0 0
40 39 1 0 0 0 0
39 38 1 0 0 0 0
72 38 1 0 0 0 0
59 60 1 0 0 0 0
61 62 1 0 0 0 0
12 21 1 0 0 0 0
21 19 1 0 0 0 0
72 74 1 0 0 0 0
38 36 1 0 0 0 0
77 76 1 0 0 0 0
76 74 1 0 0 0 0
77 36 1 0 0 0 0
19 17 1 0 0 0 0
17 14 1 0 0 0 0
14 13 1 0 0 0 0
13 12 1 0 0 0 0
17 18 1 0 0 0 0
36 35 1 0 0 0 0
35 34 1 0 0 0 0
34 33 1 0 0 0 0
33 77 1 0 0 0 0
19 20 1 0 0 0 0
77 78 1 6 0 0 0
21 22 1 0 0 0 0
33 2 1 0 0 0 0
38124 1 6 0 0 0
72 73 1 6 0 0 0
45 46 1 0 0 0 0
15 16 1 0 0 0 0
69 70 1 1 0 0 0
47 67 1 0 0 0 0
69 71 1 0 0 0 0
67 65 1 0 0 0 0
42128 1 1 0 0 0
65 63 1 0 0 0 0
74 75 2 0 0 0 0
63 49 1 0 0 0 0
36 37 1 1 0 0 0
49 48 1 0 0 0 0
2 1 1 0 0 0 0
48 47 1 0 0 0 0
2 3 1 0 0 0 0
63 64 1 0 0 0 0
3 4 1 0 0 0 0
65 66 1 0 0 0 0
4 5 1 0 0 0 0
67 68 1 0 0 0 0
5 29 1 0 0 0 0
29 30 1 0 0 0 0
7 27 1 0 0 0 0
5 6 1 0 0 0 0
27 25 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 6 0 0 0
7 6 1 0 0 0 0
47 46 1 0 0 0 0
54 55 1 0 0 0 0
49 50 1 0 0 0 0
14 15 1 0 0 0 0
9 10 1 0 0 0 0
52138 1 6 0 0 0
57143 1 6 0 0 0
58144 1 0 0 0 0
59145 1 1 0 0 0
60146 1 0 0 0 0
61147 1 6 0 0 0
62148 1 0 0 0 0
55140 1 0 0 0 0
55141 1 0 0 0 0
54139 1 1 0 0 0
56142 1 0 0 0 0
47134 1 1 0 0 0
63149 1 6 0 0 0
64150 1 0 0 0 0
65151 1 1 0 0 0
66152 1 0 0 0 0
67153 1 6 0 0 0
68154 1 0 0 0 0
50136 1 0 0 0 0
50137 1 0 0 0 0
49135 1 1 0 0 0
12 92 1 1 0 0 0
17 97 1 6 0 0 0
18 98 1 0 0 0 0
19 99 1 1 0 0 0
20100 1 0 0 0 0
21101 1 6 0 0 0
22102 1 0 0 0 0
15 94 1 0 0 0 0
15 95 1 0 0 0 0
14 93 1 1 0 0 0
16 96 1 0 0 0 0
7 88 1 6 0 0 0
23103 1 1 0 0 0
24104 1 0 0 0 0
25105 1 6 0 0 0
26106 1 0 0 0 0
27107 1 1 0 0 0
28108 1 0 0 0 0
10 90 1 0 0 0 0
10 91 1 0 0 0 0
9 89 1 6 0 0 0
32115 1 0 0 0 0
44131 1 0 0 0 0
44132 1 0 0 0 0
45133 1 1 0 0 0
43129 1 0 0 0 0
43130 1 0 0 0 0
40127 1 0 0 0 0
39125 1 0 0 0 0
39126 1 0 0 0 0
76164 1 0 0 0 0
76165 1 0 0 0 0
35119 1 0 0 0 0
35120 1 0 0 0 0
34117 1 0 0 0 0
34118 1 0 0 0 0
33116 1 1 0 0 0
78166 1 0 0 0 0
78167 1 0 0 0 0
78168 1 0 0 0 0
2 82 1 6 0 0 0
73161 1 0 0 0 0
73162 1 0 0 0 0
73163 1 0 0 0 0
70155 1 0 0 0 0
70156 1 0 0 0 0
70157 1 0 0 0 0
71158 1 0 0 0 0
71159 1 0 0 0 0
71160 1 0 0 0 0
37121 1 0 0 0 0
37122 1 0 0 0 0
37123 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
3 83 1 0 0 0 0
3 84 1 0 0 0 0
4 85 1 0 0 0 0
4 86 1 0 0 0 0
5 87 1 6 0 0 0
30109 1 0 0 0 0
30110 1 0 0 0 0
30111 1 0 0 0 0
31112 1 0 0 0 0
31113 1 0 0 0 0
31114 1 0 0 0 0
M END
3D MOL for NP0032925 (11-oxomogroside IV A)
RDKit 3D
168175 0 0 0 0 0 0 0 0999 V2000
-4.6973 -1.8866 1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7874 -3.0407 1.9150 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8008 -3.1747 3.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4297 -1.9233 4.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9450 -1.7951 4.6915 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6645 -0.3951 4.9183 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2300 0.2715 3.7230 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1153 -0.1203 3.4396 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1331 0.8220 3.8203 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4809 0.0919 3.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7515 -0.6219 2.7016 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1441 -0.9146 2.5657 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8094 0.2142 2.0152 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2173 0.0067 1.8141 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7946 1.2953 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2496 1.5380 -0.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5028 -1.2157 0.9253 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9044 -1.5181 0.9232 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7420 -2.4441 1.4304 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8975 -3.5199 0.4894 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2655 -2.1256 1.6310 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6059 -3.2797 2.1801 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7867 1.4945 5.1540 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8449 2.3254 5.6402 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5063 2.3173 5.0229 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1660 2.3122 6.3026 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4271 1.7900 3.9131 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1321 2.4966 2.7031 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5447 -2.5994 5.9715 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0197 -2.5538 6.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2129 -2.0693 7.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9075 -3.9750 5.8170 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3564 -2.9563 1.3170 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4942 -4.2036 1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5113 -4.4508 0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6088 -3.1809 -0.3476 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3242 -2.1399 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2387 -3.3744 -1.8529 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2157 -3.8181 -2.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1813 -2.7210 -2.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8559 -1.4445 -2.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3954 -0.9978 -2.7679 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2423 -0.0142 -3.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1016 1.2427 -3.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2861 1.0615 -2.8292 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2758 2.0752 -3.0710 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0628 3.2703 -2.3096 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9133 3.9649 -2.7812 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6557 5.1712 -2.0421 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3302 5.7572 -2.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7330 4.8710 -2.1670 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9804 5.2172 -2.7647 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0264 5.0342 -1.8113 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1943 3.6875 -1.3502 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5088 3.4649 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8164 2.1871 0.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7634 2.6134 -2.3638 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4642 1.3980 -2.0746 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0604 3.1303 -3.7649 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7673 2.1130 -4.7323 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2125 4.3789 -4.0515 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8920 5.1251 -5.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8183 6.1498 -2.2432 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6197 7.3541 -1.5020 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1233 5.4872 -1.7932 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2185 6.3707 -2.0859 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3222 4.1422 -2.4893 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4965 3.5136 -1.9430 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9283 -0.3581 -2.9540 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0739 -0.4333 -1.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5582 -0.5676 -4.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6513 -2.1707 -2.7852 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8201 -2.7479 -4.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0170 -1.5635 -2.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7674 -1.0311 -3.1916 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4045 -1.5162 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1516 -2.8686 -0.2275 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0804 -3.9191 -0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6041 -1.8450 2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0336 -2.0152 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1909 -0.9190 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2519 -3.9648 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8311 -3.4381 3.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1999 -4.0359 3.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0440 -1.9224 5.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7502 -1.0198 3.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3196 -2.1624 3.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8400 -0.0455 2.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2247 1.5619 3.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4562 -0.6458 4.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2804 0.8148 4.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5603 -1.1628 3.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6863 -0.1298 2.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5325 2.1515 1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8836 1.2388 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4327 2.4718 -0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2169 -1.0210 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9788 -2.3557 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1865 -2.8084 2.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2424 -4.1926 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7864 -1.9302 0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7005 -2.9702 2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6433 0.7206 5.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4737 2.8232 6.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2558 3.3665 4.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5596 1.4247 6.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4710 1.9991 4.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8026 2.2319 2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2934 -3.1834 6.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4900 -2.9504 5.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3407 -1.5384 6.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8712 -2.6321 8.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2988 -2.2007 7.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9910 -1.0115 7.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6487 -4.4487 6.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8966 -2.0656 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9454 -4.0312 2.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1100 -5.0981 1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5007 -4.6401 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8095 -5.3457 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2067 -2.1262 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3775 -2.3844 0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1642 -1.1159 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8246 -4.2470 -2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5939 -4.3921 -1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2329 -4.5121 -2.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2247 -3.0292 -2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2004 -0.4004 -1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7984 0.2998 -4.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5241 -0.5054 -4.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4638 2.0497 -3.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4434 1.5880 -4.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9168 1.1661 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9474 2.9993 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5355 4.9155 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1375 6.7375 -2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3506 5.8495 -3.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9919 6.2853 -3.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2716 3.5685 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4204 3.5340 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8145 4.2406 0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1747 1.6271 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6964 2.3787 -2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3248 0.8109 -2.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1325 3.3408 -3.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0208 2.4877 -5.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2497 4.0845 -4.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3362 5.8917 -5.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9022 6.4310 -3.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4857 7.8119 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1306 5.3613 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0242 5.8288 -1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5268 4.3008 -3.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4586 2.5865 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8416 0.3212 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6963 -0.2584 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5872 -1.3999 -1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8142 -0.5405 -5.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0659 -1.5373 -4.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3063 0.2023 -4.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1293 -3.1044 -4.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5241 -3.5886 -4.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2291 -2.0145 -4.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4658 -1.2559 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8688 -0.6935 -0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1341 -3.6436 -0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9099 -4.0008 -1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9715 -4.9238 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
25 23 1 0
23 9 1 0
9 8 1 0
8 7 1 0
23 24 1 0
25 26 1 0
27 28 1 0
10 11 1 0
12 11 1 0
50 51 1 0
52 51 1 0
44 45 1 0
55 56 1 0
52 61 1 0
61 59 1 0
59 57 1 0
44 43 1 0
45 69 1 0
69 41 1 0
42 43 1 0
42 41 1 0
57 54 1 0
54 53 1 0
53 52 1 0
57 58 1 0
42 72 1 0
41 40 2 0
40 39 1 0
39 38 1 0
72 38 1 0
59 60 1 0
61 62 1 0
12 21 1 0
21 19 1 0
72 74 1 0
38 36 1 0
77 76 1 0
76 74 1 0
77 36 1 0
19 17 1 0
17 14 1 0
14 13 1 0
13 12 1 0
17 18 1 0
36 35 1 0
35 34 1 0
34 33 1 0
33 77 1 0
19 20 1 0
77 78 1 6
21 22 1 0
33 2 1 0
38124 1 6
72 73 1 6
45 46 1 0
15 16 1 0
69 70 1 1
47 67 1 0
69 71 1 0
67 65 1 0
42128 1 1
65 63 1 0
74 75 2 0
63 49 1 0
36 37 1 1
49 48 1 0
2 1 1 0
48 47 1 0
2 3 1 0
63 64 1 0
3 4 1 0
65 66 1 0
4 5 1 0
67 68 1 0
5 29 1 0
29 30 1 0
7 27 1 0
5 6 1 0
27 25 1 0
29 31 1 0
29 32 1 6
7 6 1 0
47 46 1 0
54 55 1 0
49 50 1 0
14 15 1 0
9 10 1 0
52138 1 6
57143 1 6
58144 1 0
59145 1 1
60146 1 0
61147 1 6
62148 1 0
55140 1 0
55141 1 0
54139 1 1
56142 1 0
47134 1 1
63149 1 6
64150 1 0
65151 1 1
66152 1 0
67153 1 6
68154 1 0
50136 1 0
50137 1 0
49135 1 1
12 92 1 1
17 97 1 6
18 98 1 0
19 99 1 1
20100 1 0
21101 1 6
22102 1 0
15 94 1 0
15 95 1 0
14 93 1 1
16 96 1 0
7 88 1 6
23103 1 1
24104 1 0
25105 1 6
26106 1 0
27107 1 1
28108 1 0
10 90 1 0
10 91 1 0
9 89 1 6
32115 1 0
44131 1 0
44132 1 0
45133 1 1
43129 1 0
43130 1 0
40127 1 0
39125 1 0
39126 1 0
76164 1 0
76165 1 0
35119 1 0
35120 1 0
34117 1 0
34118 1 0
33116 1 1
78166 1 0
78167 1 0
78168 1 0
2 82 1 6
73161 1 0
73162 1 0
73163 1 0
70155 1 0
70156 1 0
70157 1 0
71158 1 0
71159 1 0
71160 1 0
37121 1 0
37122 1 0
37123 1 0
1 79 1 0
1 80 1 0
1 81 1 0
3 83 1 0
3 84 1 0
4 85 1 0
4 86 1 0
5 87 1 6
30109 1 0
30110 1 0
30111 1 0
31112 1 0
31113 1 0
31114 1 0
M END
3D SDF for NP0032925 (11-oxomogroside IV A)
Mrv1652306202101363D
168175 0 0 0 0 999 V2000
-4.6973 -1.8866 1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7874 -3.0407 1.9150 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8008 -3.1747 3.4663 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4297 -1.9233 4.2827 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9450 -1.7951 4.6915 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6645 -0.3951 4.9183 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2300 0.2715 3.7230 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1153 -0.1203 3.4396 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1331 0.8220 3.8203 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4809 0.0919 3.9152 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7515 -0.6219 2.7016 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1441 -0.9146 2.5657 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8094 0.2142 2.0152 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2173 0.0067 1.8141 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7946 1.2953 1.2036 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2496 1.5380 -0.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5028 -1.2157 0.9253 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9044 -1.5181 0.9232 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7420 -2.4441 1.4304 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8975 -3.5199 0.4894 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2655 -2.1256 1.6310 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6059 -3.2797 2.1801 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7867 1.4945 5.1540 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8449 2.3254 5.6402 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5063 2.3173 5.0229 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1660 2.3122 6.3026 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4271 1.7900 3.9131 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1321 2.4966 2.7031 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5447 -2.5994 5.9715 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0197 -2.5538 6.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2129 -2.0693 7.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9075 -3.9750 5.8170 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3564 -2.9563 1.3170 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4942 -4.2036 1.6864 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5113 -4.4508 0.5219 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6088 -3.1809 -0.3476 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3242 -2.1399 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2387 -3.3744 -1.8529 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2157 -3.8181 -2.1059 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1813 -2.7210 -2.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8559 -1.4445 -2.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3954 -0.9978 -2.7679 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2423 -0.0142 -3.9495 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1016 1.2427 -3.7881 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2861 1.0615 -2.8292 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2758 2.0752 -3.0710 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0628 3.2703 -2.3096 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9133 3.9649 -2.7812 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6557 5.1712 -2.0421 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3302 5.7572 -2.5447 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7330 4.8710 -2.1670 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9804 5.2172 -2.7647 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0264 5.0342 -1.8113 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1943 3.6875 -1.3502 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5088 3.4649 0.0064 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8164 2.1871 0.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7634 2.6134 -2.3638 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4642 1.3980 -2.0746 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0604 3.1303 -3.7649 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7673 2.1130 -4.7323 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2125 4.3789 -4.0515 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8920 5.1251 -5.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8183 6.1498 -2.2432 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6197 7.3541 -1.5020 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1233 5.4872 -1.7932 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2185 6.3707 -2.0859 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3222 4.1422 -2.4893 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4965 3.5136 -1.9430 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9283 -0.3581 -2.9540 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0739 -0.4333 -1.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5582 -0.5676 -4.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6513 -2.1707 -2.7852 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8201 -2.7479 -4.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0170 -1.5635 -2.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7674 -1.0311 -3.1916 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4045 -1.5162 -0.8918 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1516 -2.8686 -0.2275 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0804 -3.9191 -0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6041 -1.8450 2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0336 -2.0152 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1909 -0.9190 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2519 -3.9648 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8311 -3.4381 3.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1999 -4.0359 3.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0440 -1.9224 5.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7502 -1.0198 3.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3196 -2.1624 3.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8400 -0.0455 2.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2247 1.5619 3.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4562 -0.6458 4.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2804 0.8148 4.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5603 -1.1628 3.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6863 -0.1298 2.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5325 2.1515 1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8836 1.2388 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4327 2.4718 -0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2169 -1.0210 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9788 -2.3557 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1865 -2.8084 2.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2424 -4.1926 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7864 -1.9302 0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7005 -2.9702 2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6433 0.7206 5.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4737 2.8232 6.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2558 3.3665 4.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5596 1.4247 6.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4710 1.9991 4.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8026 2.2319 2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2934 -3.1834 6.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4900 -2.9504 5.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3407 -1.5384 6.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8712 -2.6321 8.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2988 -2.2007 7.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9910 -1.0115 7.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6487 -4.4487 6.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8966 -2.0656 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9454 -4.0312 2.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1100 -5.0981 1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5007 -4.6401 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8095 -5.3457 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2067 -2.1262 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3775 -2.3844 0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1642 -1.1159 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8246 -4.2470 -2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5939 -4.3921 -1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2329 -4.5121 -2.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2247 -3.0292 -2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2004 -0.4004 -1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7984 0.2998 -4.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5241 -0.5054 -4.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4638 2.0497 -3.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4434 1.5880 -4.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9168 1.1661 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9474 2.9993 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5355 4.9155 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1375 6.7375 -2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3506 5.8495 -3.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9919 6.2853 -3.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2716 3.5685 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4204 3.5340 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8145 4.2406 0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1747 1.6271 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6964 2.3787 -2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3248 0.8109 -2.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1325 3.3408 -3.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0208 2.4877 -5.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2497 4.0845 -4.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3362 5.8917 -5.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9022 6.4310 -3.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4857 7.8119 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1306 5.3613 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0242 5.8288 -1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5268 4.3008 -3.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4586 2.5865 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8416 0.3212 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6963 -0.2584 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5872 -1.3999 -1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8142 -0.5405 -5.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0659 -1.5373 -4.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3063 0.2023 -4.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1293 -3.1044 -4.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5241 -3.5886 -4.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2291 -2.0145 -4.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4658 -1.2559 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8688 -0.6935 -0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1341 -3.6436 -0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9099 -4.0008 -1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9715 -4.9238 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
25 23 1 0 0 0 0
23 9 1 0 0 0 0
9 8 1 0 0 0 0
8 7 1 0 0 0 0
23 24 1 0 0 0 0
25 26 1 0 0 0 0
27 28 1 0 0 0 0
10 11 1 0 0 0 0
12 11 1 0 0 0 0
50 51 1 0 0 0 0
52 51 1 0 0 0 0
44 45 1 0 0 0 0
55 56 1 0 0 0 0
52 61 1 0 0 0 0
61 59 1 0 0 0 0
59 57 1 0 0 0 0
44 43 1 0 0 0 0
45 69 1 0 0 0 0
69 41 1 0 0 0 0
42 43 1 0 0 0 0
42 41 1 0 0 0 0
57 54 1 0 0 0 0
54 53 1 0 0 0 0
53 52 1 0 0 0 0
57 58 1 0 0 0 0
42 72 1 0 0 0 0
41 40 2 0 0 0 0
40 39 1 0 0 0 0
39 38 1 0 0 0 0
72 38 1 0 0 0 0
59 60 1 0 0 0 0
61 62 1 0 0 0 0
12 21 1 0 0 0 0
21 19 1 0 0 0 0
72 74 1 0 0 0 0
38 36 1 0 0 0 0
77 76 1 0 0 0 0
76 74 1 0 0 0 0
77 36 1 0 0 0 0
19 17 1 0 0 0 0
17 14 1 0 0 0 0
14 13 1 0 0 0 0
13 12 1 0 0 0 0
17 18 1 0 0 0 0
36 35 1 0 0 0 0
35 34 1 0 0 0 0
34 33 1 0 0 0 0
33 77 1 0 0 0 0
19 20 1 0 0 0 0
77 78 1 6 0 0 0
21 22 1 0 0 0 0
33 2 1 0 0 0 0
38124 1 6 0 0 0
72 73 1 6 0 0 0
45 46 1 0 0 0 0
15 16 1 0 0 0 0
69 70 1 1 0 0 0
47 67 1 0 0 0 0
69 71 1 0 0 0 0
67 65 1 0 0 0 0
42128 1 1 0 0 0
65 63 1 0 0 0 0
74 75 2 0 0 0 0
63 49 1 0 0 0 0
36 37 1 1 0 0 0
49 48 1 0 0 0 0
2 1 1 0 0 0 0
48 47 1 0 0 0 0
2 3 1 0 0 0 0
63 64 1 0 0 0 0
3 4 1 0 0 0 0
65 66 1 0 0 0 0
4 5 1 0 0 0 0
67 68 1 0 0 0 0
5 29 1 0 0 0 0
29 30 1 0 0 0 0
7 27 1 0 0 0 0
5 6 1 0 0 0 0
27 25 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 6 0 0 0
7 6 1 0 0 0 0
47 46 1 0 0 0 0
54 55 1 0 0 0 0
49 50 1 0 0 0 0
14 15 1 0 0 0 0
9 10 1 0 0 0 0
52138 1 6 0 0 0
57143 1 6 0 0 0
58144 1 0 0 0 0
59145 1 1 0 0 0
60146 1 0 0 0 0
61147 1 6 0 0 0
62148 1 0 0 0 0
55140 1 0 0 0 0
55141 1 0 0 0 0
54139 1 1 0 0 0
56142 1 0 0 0 0
47134 1 1 0 0 0
63149 1 6 0 0 0
64150 1 0 0 0 0
65151 1 1 0 0 0
66152 1 0 0 0 0
67153 1 6 0 0 0
68154 1 0 0 0 0
50136 1 0 0 0 0
50137 1 0 0 0 0
49135 1 1 0 0 0
12 92 1 1 0 0 0
17 97 1 6 0 0 0
18 98 1 0 0 0 0
19 99 1 1 0 0 0
20100 1 0 0 0 0
21101 1 6 0 0 0
22102 1 0 0 0 0
15 94 1 0 0 0 0
15 95 1 0 0 0 0
14 93 1 1 0 0 0
16 96 1 0 0 0 0
7 88 1 6 0 0 0
23103 1 1 0 0 0
24104 1 0 0 0 0
25105 1 6 0 0 0
26106 1 0 0 0 0
27107 1 1 0 0 0
28108 1 0 0 0 0
10 90 1 0 0 0 0
10 91 1 0 0 0 0
9 89 1 6 0 0 0
32115 1 0 0 0 0
44131 1 0 0 0 0
44132 1 0 0 0 0
45133 1 1 0 0 0
43129 1 0 0 0 0
43130 1 0 0 0 0
40127 1 0 0 0 0
39125 1 0 0 0 0
39126 1 0 0 0 0
76164 1 0 0 0 0
76165 1 0 0 0 0
35119 1 0 0 0 0
35120 1 0 0 0 0
34117 1 0 0 0 0
34118 1 0 0 0 0
33116 1 1 0 0 0
78166 1 0 0 0 0
78167 1 0 0 0 0
78168 1 0 0 0 0
2 82 1 6 0 0 0
73161 1 0 0 0 0
73162 1 0 0 0 0
73163 1 0 0 0 0
70155 1 0 0 0 0
70156 1 0 0 0 0
70157 1 0 0 0 0
71158 1 0 0 0 0
71159 1 0 0 0 0
71160 1 0 0 0 0
37121 1 0 0 0 0
37122 1 0 0 0 0
37123 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
3 83 1 0 0 0 0
3 84 1 0 0 0 0
4 85 1 0 0 0 0
4 86 1 0 0 0 0
5 87 1 6 0 0 0
30109 1 0 0 0 0
30110 1 0 0 0 0
30111 1 0 0 0 0
31112 1 0 0 0 0
31113 1 0 0 0 0
31114 1 0 0 0 0
M END
> <DATABASE_ID>
NP0032925
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])=C6[C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C6(C([H])([H])[H])C([H])([H])[H])[C@@]5(C(=O)C([H])([H])[C@]34C([H])([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H90O24/c1-22(9-13-33(51(4,5)70)78-49-45(69)41(65)37(61)29(76-49)21-72-47-43(67)39(63)35(59)27(19-56)74-47)23-15-16-52(6)30-12-10-24-25(54(30,8)31(57)17-53(23,52)7)11-14-32(50(24,2)3)77-48-44(68)40(64)36(60)28(75-48)20-71-46-42(66)38(62)34(58)26(18-55)73-46/h10,22-23,25-30,32-49,55-56,58-70H,9,11-21H2,1-8H3/t22-,23-,25-,26-,27-,28-,29-,30+,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47-,48+,49+,52+,53-,54+/m1/s1
> <INCHI_KEY>
KKXXOFXOLSCTDL-IASGJFALSA-N
> <FORMULA>
C54H90O24
> <MOLECULAR_WEIGHT>
1123.29
> <EXACT_MASS>
1122.582203778
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
168
> <JCHEM_AVERAGE_POLARIZABILITY>
115.08851177897401
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-6-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}heptan-2-yl]-1,6,6,11,15-pentamethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-17-one
> <ALOGPS_LOGP>
0.54
> <JCHEM_LOGP>
-2.1407344090000007
> <ALOGPS_LOGS>
-3.02
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.09658248147418
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.677392320999992
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786130721304886
> <JCHEM_POLAR_SURFACE_AREA>
394.36
> <JCHEM_REFRACTIVITY>
267.50530000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.08e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-6-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}heptan-2-yl]-1,6,6,11,15-pentamethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-17-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0032925 (11-oxomogroside IV A)
RDKit 3D
168175 0 0 0 0 0 0 0 0999 V2000
-4.6973 -1.8866 1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7874 -3.0407 1.9150 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8008 -3.1747 3.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4297 -1.9233 4.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9450 -1.7951 4.6915 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6645 -0.3951 4.9183 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2300 0.2715 3.7230 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1153 -0.1203 3.4396 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1331 0.8220 3.8203 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4809 0.0919 3.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7515 -0.6219 2.7016 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1441 -0.9146 2.5657 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8094 0.2142 2.0152 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2173 0.0067 1.8141 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7946 1.2953 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2496 1.5380 -0.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5028 -1.2157 0.9253 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9044 -1.5181 0.9232 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7420 -2.4441 1.4304 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8975 -3.5199 0.4894 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2655 -2.1256 1.6310 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6059 -3.2797 2.1801 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7867 1.4945 5.1540 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8449 2.3254 5.6402 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5063 2.3173 5.0229 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1660 2.3122 6.3026 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4271 1.7900 3.9131 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1321 2.4966 2.7031 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5447 -2.5994 5.9715 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0197 -2.5538 6.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2129 -2.0693 7.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9075 -3.9750 5.8170 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3564 -2.9563 1.3170 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4942 -4.2036 1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5113 -4.4508 0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6088 -3.1809 -0.3476 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3242 -2.1399 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2387 -3.3744 -1.8529 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2157 -3.8181 -2.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1813 -2.7210 -2.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8559 -1.4445 -2.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3954 -0.9978 -2.7679 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2423 -0.0142 -3.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1016 1.2427 -3.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2861 1.0615 -2.8292 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2758 2.0752 -3.0710 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0628 3.2703 -2.3096 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9133 3.9649 -2.7812 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6557 5.1712 -2.0421 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3302 5.7572 -2.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7330 4.8710 -2.1670 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9804 5.2172 -2.7647 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0264 5.0342 -1.8113 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1943 3.6875 -1.3502 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5088 3.4649 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8164 2.1871 0.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7634 2.6134 -2.3638 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4642 1.3980 -2.0746 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0604 3.1303 -3.7649 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7673 2.1130 -4.7323 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2125 4.3789 -4.0515 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8920 5.1251 -5.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8183 6.1498 -2.2432 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6197 7.3541 -1.5020 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1233 5.4872 -1.7932 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2185 6.3707 -2.0859 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3222 4.1422 -2.4893 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4965 3.5136 -1.9430 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9283 -0.3581 -2.9540 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0739 -0.4333 -1.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5582 -0.5676 -4.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6513 -2.1707 -2.7852 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8201 -2.7479 -4.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0170 -1.5635 -2.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7674 -1.0311 -3.1916 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4045 -1.5162 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1516 -2.8686 -0.2275 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0804 -3.9191 -0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6041 -1.8450 2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0336 -2.0152 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1909 -0.9190 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2519 -3.9648 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8311 -3.4381 3.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1999 -4.0359 3.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0440 -1.9224 5.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7502 -1.0198 3.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3196 -2.1624 3.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8400 -0.0455 2.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2247 1.5619 3.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4562 -0.6458 4.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2804 0.8148 4.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5603 -1.1628 3.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6863 -0.1298 2.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5325 2.1515 1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8836 1.2388 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4327 2.4718 -0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2169 -1.0210 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9788 -2.3557 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1865 -2.8084 2.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2424 -4.1926 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7864 -1.9302 0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7005 -2.9702 2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6433 0.7206 5.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4737 2.8232 6.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2558 3.3665 4.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5596 1.4247 6.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4710 1.9991 4.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8026 2.2319 2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2934 -3.1834 6.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4900 -2.9504 5.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3407 -1.5384 6.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8712 -2.6321 8.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2988 -2.2007 7.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9910 -1.0115 7.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6487 -4.4487 6.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8966 -2.0656 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9454 -4.0312 2.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1100 -5.0981 1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5007 -4.6401 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8095 -5.3457 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2067 -2.1262 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3775 -2.3844 0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1642 -1.1159 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8246 -4.2470 -2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5939 -4.3921 -1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2329 -4.5121 -2.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2247 -3.0292 -2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2004 -0.4004 -1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7984 0.2998 -4.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5241 -0.5054 -4.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4638 2.0497 -3.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4434 1.5880 -4.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9168 1.1661 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9474 2.9993 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5355 4.9155 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1375 6.7375 -2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3506 5.8495 -3.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9919 6.2853 -3.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2716 3.5685 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4204 3.5340 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8145 4.2406 0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1747 1.6271 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6964 2.3787 -2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3248 0.8109 -2.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1325 3.3408 -3.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0208 2.4877 -5.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2497 4.0845 -4.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3362 5.8917 -5.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9022 6.4310 -3.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4857 7.8119 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1306 5.3613 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0242 5.8288 -1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5268 4.3008 -3.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4586 2.5865 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8416 0.3212 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6963 -0.2584 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5872 -1.3999 -1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8142 -0.5405 -5.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0659 -1.5373 -4.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3063 0.2023 -4.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1293 -3.1044 -4.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5241 -3.5886 -4.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2291 -2.0145 -4.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4658 -1.2559 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8688 -0.6935 -0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1341 -3.6436 -0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9099 -4.0008 -1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9715 -4.9238 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
25 23 1 0
23 9 1 0
9 8 1 0
8 7 1 0
23 24 1 0
25 26 1 0
27 28 1 0
10 11 1 0
12 11 1 0
50 51 1 0
52 51 1 0
44 45 1 0
55 56 1 0
52 61 1 0
61 59 1 0
59 57 1 0
44 43 1 0
45 69 1 0
69 41 1 0
42 43 1 0
42 41 1 0
57 54 1 0
54 53 1 0
53 52 1 0
57 58 1 0
42 72 1 0
41 40 2 0
40 39 1 0
39 38 1 0
72 38 1 0
59 60 1 0
61 62 1 0
12 21 1 0
21 19 1 0
72 74 1 0
38 36 1 0
77 76 1 0
76 74 1 0
77 36 1 0
19 17 1 0
17 14 1 0
14 13 1 0
13 12 1 0
17 18 1 0
36 35 1 0
35 34 1 0
34 33 1 0
33 77 1 0
19 20 1 0
77 78 1 6
21 22 1 0
33 2 1 0
38124 1 6
72 73 1 6
45 46 1 0
15 16 1 0
69 70 1 1
47 67 1 0
69 71 1 0
67 65 1 0
42128 1 1
65 63 1 0
74 75 2 0
63 49 1 0
36 37 1 1
49 48 1 0
2 1 1 0
48 47 1 0
2 3 1 0
63 64 1 0
3 4 1 0
65 66 1 0
4 5 1 0
67 68 1 0
5 29 1 0
29 30 1 0
7 27 1 0
5 6 1 0
27 25 1 0
29 31 1 0
29 32 1 6
7 6 1 0
47 46 1 0
54 55 1 0
49 50 1 0
14 15 1 0
9 10 1 0
52138 1 6
57143 1 6
58144 1 0
59145 1 1
60146 1 0
61147 1 6
62148 1 0
55140 1 0
55141 1 0
54139 1 1
56142 1 0
47134 1 1
63149 1 6
64150 1 0
65151 1 1
66152 1 0
67153 1 6
68154 1 0
50136 1 0
50137 1 0
49135 1 1
12 92 1 1
17 97 1 6
18 98 1 0
19 99 1 1
20100 1 0
21101 1 6
22102 1 0
15 94 1 0
15 95 1 0
14 93 1 1
16 96 1 0
7 88 1 6
23103 1 1
24104 1 0
25105 1 6
26106 1 0
27107 1 1
28108 1 0
10 90 1 0
10 91 1 0
9 89 1 6
32115 1 0
44131 1 0
44132 1 0
45133 1 1
43129 1 0
43130 1 0
40127 1 0
39125 1 0
39126 1 0
76164 1 0
76165 1 0
35119 1 0
35120 1 0
34117 1 0
34118 1 0
33116 1 1
78166 1 0
78167 1 0
78168 1 0
2 82 1 6
73161 1 0
73162 1 0
73163 1 0
70155 1 0
70156 1 0
70157 1 0
71158 1 0
71159 1 0
71160 1 0
37121 1 0
37122 1 0
37123 1 0
1 79 1 0
1 80 1 0
1 81 1 0
3 83 1 0
3 84 1 0
4 85 1 0
4 86 1 0
5 87 1 6
30109 1 0
30110 1 0
30111 1 0
31112 1 0
31113 1 0
31114 1 0
M END
PDB for NP0032925 (11-oxomogroside IV A)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -4.697 -1.887 1.478 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.787 -3.041 1.915 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.801 -3.175 3.466 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.430 -1.923 4.283 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.945 -1.795 4.691 0.00 0.00 C+0 HETATM 6 O UNK 0 -1.665 -0.395 4.918 0.00 0.00 O+0 HETATM 7 C UNK 0 -1.230 0.272 3.723 0.00 0.00 C+0 HETATM 8 O UNK 0 0.115 -0.120 3.440 0.00 0.00 O+0 HETATM 9 C UNK 0 1.133 0.822 3.820 0.00 0.00 C+0 HETATM 10 C UNK 0 2.481 0.092 3.915 0.00 0.00 C+0 HETATM 11 O UNK 0 2.752 -0.622 2.702 0.00 0.00 O+0 HETATM 12 C UNK 0 4.144 -0.915 2.566 0.00 0.00 C+0 HETATM 13 O UNK 0 4.809 0.214 2.015 0.00 0.00 O+0 HETATM 14 C UNK 0 6.217 0.007 1.814 0.00 0.00 C+0 HETATM 15 C UNK 0 6.795 1.295 1.204 0.00 0.00 C+0 HETATM 16 O UNK 0 6.250 1.538 -0.095 0.00 0.00 O+0 HETATM 17 C UNK 0 6.503 -1.216 0.925 0.00 0.00 C+0 HETATM 18 O UNK 0 7.904 -1.518 0.923 0.00 0.00 O+0 HETATM 19 C UNK 0 5.742 -2.444 1.430 0.00 0.00 C+0 HETATM 20 O UNK 0 5.898 -3.520 0.489 0.00 0.00 O+0 HETATM 21 C UNK 0 4.266 -2.126 1.631 0.00 0.00 C+0 HETATM 22 O UNK 0 3.606 -3.280 2.180 0.00 0.00 O+0 HETATM 23 C UNK 0 0.787 1.494 5.154 0.00 0.00 C+0 HETATM 24 O UNK 0 1.845 2.325 5.640 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.506 2.317 5.023 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.166 2.312 6.303 0.00 0.00 O+0 HETATM 27 C UNK 0 -1.427 1.790 3.913 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.132 2.497 2.703 0.00 0.00 O+0 HETATM 29 C UNK 0 -1.545 -2.599 5.971 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.020 -2.554 6.154 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.213 -2.069 7.247 0.00 0.00 C+0 HETATM 32 O UNK 0 -1.908 -3.975 5.817 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.356 -2.956 1.317 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.494 -4.204 1.686 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.511 -4.451 0.522 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.609 -3.181 -0.348 0.00 0.00 C+0 HETATM 37 C UNK 0 0.324 -2.140 0.347 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.239 -3.374 -1.853 0.00 0.00 C+0 HETATM 39 C UNK 0 1.216 -3.818 -2.106 0.00 0.00 C+0 HETATM 40 C UNK 0 2.181 -2.721 -2.417 0.00 0.00 C+0 HETATM 41 C UNK 0 1.856 -1.444 -2.694 0.00 0.00 C+0 HETATM 42 C UNK 0 0.395 -0.998 -2.768 0.00 0.00 C+0 HETATM 43 C UNK 0 0.242 -0.014 -3.950 0.00 0.00 C+0 HETATM 44 C UNK 0 1.102 1.243 -3.788 0.00 0.00 C+0 HETATM 45 C UNK 0 2.286 1.062 -2.829 0.00 0.00 C+0 HETATM 46 O UNK 0 3.276 2.075 -3.071 0.00 0.00 O+0 HETATM 47 C UNK 0 3.063 3.270 -2.310 0.00 0.00 C+0 HETATM 48 O UNK 0 1.913 3.965 -2.781 0.00 0.00 O+0 HETATM 49 C UNK 0 1.656 5.171 -2.042 0.00 0.00 C+0 HETATM 50 C UNK 0 0.330 5.757 -2.545 0.00 0.00 C+0 HETATM 51 O UNK 0 -0.733 4.871 -2.167 0.00 0.00 O+0 HETATM 52 C UNK 0 -1.980 5.217 -2.765 0.00 0.00 C+0 HETATM 53 O UNK 0 -3.026 5.034 -1.811 0.00 0.00 O+0 HETATM 54 C UNK 0 -3.194 3.688 -1.350 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.509 3.465 0.006 0.00 0.00 C+0 HETATM 56 O UNK 0 -2.816 2.187 0.589 0.00 0.00 O+0 HETATM 57 C UNK 0 -2.763 2.613 -2.364 0.00 0.00 C+0 HETATM 58 O UNK 0 -3.464 1.398 -2.075 0.00 0.00 O+0 HETATM 59 C UNK 0 -3.060 3.130 -3.765 0.00 0.00 C+0 HETATM 60 O UNK 0 -2.767 2.113 -4.732 0.00 0.00 O+0 HETATM 61 C UNK 0 -2.212 4.379 -4.051 0.00 0.00 C+0 HETATM 62 O UNK 0 -2.892 5.125 -5.078 0.00 0.00 O+0 HETATM 63 C UNK 0 2.818 6.150 -2.243 0.00 0.00 C+0 HETATM 64 O UNK 0 2.620 7.354 -1.502 0.00 0.00 O+0 HETATM 65 C UNK 0 4.123 5.487 -1.793 0.00 0.00 C+0 HETATM 66 O UNK 0 5.218 6.371 -2.086 0.00 0.00 O+0 HETATM 67 C UNK 0 4.322 4.142 -2.489 0.00 0.00 C+0 HETATM 68 O UNK 0 5.497 3.514 -1.943 0.00 0.00 O+0 HETATM 69 C UNK 0 2.928 -0.358 -2.954 0.00 0.00 C+0 HETATM 70 C UNK 0 4.074 -0.433 -1.918 0.00 0.00 C+0 HETATM 71 C UNK 0 3.558 -0.568 -4.349 0.00 0.00 C+0 HETATM 72 C UNK 0 -0.651 -2.171 -2.785 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.820 -2.748 -4.218 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.017 -1.563 -2.366 0.00 0.00 C+0 HETATM 75 O UNK 0 -2.767 -1.031 -3.192 0.00 0.00 O+0 HETATM 76 C UNK 0 -2.405 -1.516 -0.892 0.00 0.00 C+0 HETATM 77 C UNK 0 -2.152 -2.869 -0.228 0.00 0.00 C+0 HETATM 78 C UNK 0 -3.080 -3.919 -0.920 0.00 0.00 C+0 HETATM 79 H UNK 0 -5.604 -1.845 2.092 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.034 -2.015 0.447 0.00 0.00 H+0 HETATM 81 H UNK 0 -4.191 -0.919 1.552 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.252 -3.965 1.545 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.831 -3.438 3.745 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.200 -4.036 3.769 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.044 -1.922 5.190 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.750 -1.020 3.755 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.320 -2.162 3.873 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.840 -0.046 2.870 0.00 0.00 H+0 HETATM 89 H UNK 0 1.225 1.562 3.016 0.00 0.00 H+0 HETATM 90 H UNK 0 2.456 -0.646 4.726 0.00 0.00 H+0 HETATM 91 H UNK 0 3.280 0.815 4.116 0.00 0.00 H+0 HETATM 92 H UNK 0 4.560 -1.163 3.552 0.00 0.00 H+0 HETATM 93 H UNK 0 6.686 -0.130 2.797 0.00 0.00 H+0 HETATM 94 H UNK 0 6.532 2.151 1.835 0.00 0.00 H+0 HETATM 95 H UNK 0 7.884 1.239 1.114 0.00 0.00 H+0 HETATM 96 H UNK 0 6.433 2.472 -0.314 0.00 0.00 H+0 HETATM 97 H UNK 0 6.217 -1.021 -0.113 0.00 0.00 H+0 HETATM 98 H UNK 0 7.979 -2.356 0.422 0.00 0.00 H+0 HETATM 99 H UNK 0 6.186 -2.808 2.365 0.00 0.00 H+0 HETATM 100 H UNK 0 5.242 -4.193 0.766 0.00 0.00 H+0 HETATM 101 H UNK 0 3.786 -1.930 0.667 0.00 0.00 H+0 HETATM 102 H UNK 0 2.700 -2.970 2.390 0.00 0.00 H+0 HETATM 103 H UNK 0 0.643 0.721 5.917 0.00 0.00 H+0 HETATM 104 H UNK 0 1.474 2.823 6.394 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.256 3.366 4.825 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.560 1.425 6.416 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.471 1.999 4.176 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.803 2.232 2.034 0.00 0.00 H+0 HETATM 109 H UNK 0 0.293 -3.183 6.995 0.00 0.00 H+0 HETATM 110 H UNK 0 0.490 -2.950 5.269 0.00 0.00 H+0 HETATM 111 H UNK 0 0.341 -1.538 6.337 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.871 -2.632 8.124 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.299 -2.201 7.218 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.991 -1.012 7.419 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.649 -4.449 6.627 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.897 -2.066 1.754 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.945 -4.031 2.618 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.110 -5.098 1.835 0.00 0.00 H+0 HETATM 119 H UNK 0 0.501 -4.640 0.897 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.810 -5.346 -0.036 0.00 0.00 H+0 HETATM 121 H UNK 0 0.207 -2.126 1.436 0.00 0.00 H+0 HETATM 122 H UNK 0 1.377 -2.384 0.187 0.00 0.00 H+0 HETATM 123 H UNK 0 0.164 -1.116 0.018 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.825 -4.247 -2.173 0.00 0.00 H+0 HETATM 125 H UNK 0 1.594 -4.392 -1.253 0.00 0.00 H+0 HETATM 126 H UNK 0 1.233 -4.512 -2.957 0.00 0.00 H+0 HETATM 127 H UNK 0 3.225 -3.029 -2.410 0.00 0.00 H+0 HETATM 128 H UNK 0 0.200 -0.400 -1.871 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.798 0.300 -4.072 0.00 0.00 H+0 HETATM 130 H UNK 0 0.524 -0.505 -4.889 0.00 0.00 H+0 HETATM 131 H UNK 0 0.464 2.050 -3.410 0.00 0.00 H+0 HETATM 132 H UNK 0 1.443 1.588 -4.772 0.00 0.00 H+0 HETATM 133 H UNK 0 1.917 1.166 -1.798 0.00 0.00 H+0 HETATM 134 H UNK 0 2.947 2.999 -1.252 0.00 0.00 H+0 HETATM 135 H UNK 0 1.536 4.915 -0.981 0.00 0.00 H+0 HETATM 136 H UNK 0 0.138 6.737 -2.096 0.00 0.00 H+0 HETATM 137 H UNK 0 0.351 5.849 -3.637 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.992 6.285 -3.013 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.272 3.568 -1.173 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.420 3.534 -0.085 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.814 4.241 0.716 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.175 1.627 -0.137 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.696 2.379 -2.273 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.325 0.811 -2.857 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.133 3.341 -3.868 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.021 2.488 -5.597 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.250 4.085 -4.487 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.336 5.892 -5.303 0.00 0.00 H+0 HETATM 149 H UNK 0 2.902 6.431 -3.301 0.00 0.00 H+0 HETATM 150 H UNK 0 3.486 7.812 -1.519 0.00 0.00 H+0 HETATM 151 H UNK 0 4.131 5.361 -0.703 0.00 0.00 H+0 HETATM 152 H UNK 0 6.024 5.829 -1.962 0.00 0.00 H+0 HETATM 153 H UNK 0 4.527 4.301 -3.555 0.00 0.00 H+0 HETATM 154 H UNK 0 5.459 2.587 -2.265 0.00 0.00 H+0 HETATM 155 H UNK 0 4.842 0.321 -2.119 0.00 0.00 H+0 HETATM 156 H UNK 0 3.696 -0.258 -0.905 0.00 0.00 H+0 HETATM 157 H UNK 0 4.587 -1.400 -1.929 0.00 0.00 H+0 HETATM 158 H UNK 0 2.814 -0.541 -5.151 0.00 0.00 H+0 HETATM 159 H UNK 0 4.066 -1.537 -4.415 0.00 0.00 H+0 HETATM 160 H UNK 0 4.306 0.202 -4.570 0.00 0.00 H+0 HETATM 161 H UNK 0 0.129 -3.104 -4.630 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.524 -3.589 -4.220 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.229 -2.014 -4.922 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.466 -1.256 -0.852 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.869 -0.694 -0.411 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.134 -3.644 -0.811 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.910 -4.001 -1.996 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.971 -4.924 -0.501 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 33 1 3 82 CONECT 3 2 4 83 84 CONECT 4 3 5 85 86 CONECT 5 4 29 6 87 CONECT 6 5 7 CONECT 7 8 27 6 88 CONECT 8 9 7 CONECT 9 23 8 10 89 CONECT 10 11 9 90 91 CONECT 11 10 12 CONECT 12 11 21 13 92 CONECT 13 14 12 CONECT 14 17 13 15 93 CONECT 15 16 14 94 95 CONECT 16 15 96 CONECT 17 19 14 18 97 CONECT 18 17 98 CONECT 19 21 17 20 99 CONECT 20 19 100 CONECT 21 12 19 22 101 CONECT 22 21 102 CONECT 23 25 9 24 103 CONECT 24 23 104 CONECT 25 23 26 27 105 CONECT 26 25 106 CONECT 27 28 7 25 107 CONECT 28 27 108 CONECT 29 5 30 31 32 CONECT 30 29 109 110 111 CONECT 31 29 112 113 114 CONECT 32 29 115 CONECT 33 34 77 2 116 CONECT 34 35 33 117 118 CONECT 35 36 34 119 120 CONECT 36 38 77 35 37 CONECT 37 36 121 122 123 CONECT 38 39 72 36 124 CONECT 39 40 38 125 126 CONECT 40 41 39 127 CONECT 41 69 42 40 CONECT 42 43 41 72 128 CONECT 43 44 42 129 130 CONECT 44 45 43 131 132 CONECT 45 44 69 46 133 CONECT 46 45 47 CONECT 47 67 48 46 134 CONECT 48 49 47 CONECT 49 63 48 50 135 CONECT 50 51 49 136 137 CONECT 51 50 52 CONECT 52 51 61 53 138 CONECT 53 54 52 CONECT 54 57 53 55 139 CONECT 55 56 54 140 141 CONECT 56 55 142 CONECT 57 59 54 58 143 CONECT 58 57 144 CONECT 59 61 57 60 145 CONECT 60 59 146 CONECT 61 52 59 62 147 CONECT 62 61 148 CONECT 63 65 49 64 149 CONECT 64 63 150 CONECT 65 67 63 66 151 CONECT 66 65 152 CONECT 67 47 65 68 153 CONECT 68 67 154 CONECT 69 45 41 70 71 CONECT 70 69 155 156 157 CONECT 71 69 158 159 160 CONECT 72 42 38 74 73 CONECT 73 72 161 162 163 CONECT 74 72 76 75 CONECT 75 74 CONECT 76 77 74 164 165 CONECT 77 76 36 33 78 CONECT 78 77 166 167 168 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 2 CONECT 83 3 CONECT 84 3 CONECT 85 4 CONECT 86 4 CONECT 87 5 CONECT 88 7 CONECT 89 9 CONECT 90 10 CONECT 91 10 CONECT 92 12 CONECT 93 14 CONECT 94 15 CONECT 95 15 CONECT 96 16 CONECT 97 17 CONECT 98 18 CONECT 99 19 CONECT 100 20 CONECT 101 21 CONECT 102 22 CONECT 103 23 CONECT 104 24 CONECT 105 25 CONECT 106 26 CONECT 107 27 CONECT 108 28 CONECT 109 30 CONECT 110 30 CONECT 111 30 CONECT 112 31 CONECT 113 31 CONECT 114 31 CONECT 115 32 CONECT 116 33 CONECT 117 34 CONECT 118 34 CONECT 119 35 CONECT 120 35 CONECT 121 37 CONECT 122 37 CONECT 123 37 CONECT 124 38 CONECT 125 39 CONECT 126 39 CONECT 127 40 CONECT 128 42 CONECT 129 43 CONECT 130 43 CONECT 131 44 CONECT 132 44 CONECT 133 45 CONECT 134 47 CONECT 135 49 CONECT 136 50 CONECT 137 50 CONECT 138 52 CONECT 139 54 CONECT 140 55 CONECT 141 55 CONECT 142 56 CONECT 143 57 CONECT 144 58 CONECT 145 59 CONECT 146 60 CONECT 147 61 CONECT 148 62 CONECT 149 63 CONECT 150 64 CONECT 151 65 CONECT 152 66 CONECT 153 67 CONECT 154 68 CONECT 155 70 CONECT 156 70 CONECT 157 70 CONECT 158 71 CONECT 159 71 CONECT 160 71 CONECT 161 73 CONECT 162 73 CONECT 163 73 CONECT 164 76 CONECT 165 76 CONECT 166 78 CONECT 167 78 CONECT 168 78 MASTER 0 0 0 0 0 0 0 0 168 0 350 0 END SMILES for NP0032925 (11-oxomogroside IV A)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])=C6[C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C6(C([H])([H])[H])C([H])([H])[H])[C@@]5(C(=O)C([H])([H])[C@]34C([H])([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0032925 (11-oxomogroside IV A)InChI=1S/C54H90O24/c1-22(9-13-33(51(4,5)70)78-49-45(69)41(65)37(61)29(76-49)21-72-47-43(67)39(63)35(59)27(19-56)74-47)23-15-16-52(6)30-12-10-24-25(54(30,8)31(57)17-53(23,52)7)11-14-32(50(24,2)3)77-48-44(68)40(64)36(60)28(75-48)20-71-46-42(66)38(62)34(58)26(18-55)73-46/h10,22-23,25-30,32-49,55-56,58-70H,9,11-21H2,1-8H3/t22-,23-,25-,26-,27-,28-,29-,30+,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47-,48+,49+,52+,53-,54+/m1/s1 3D Structure for NP0032925 (11-oxomogroside IV A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H90O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1123.2900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1122.58220 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-6-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}heptan-2-yl]-1,6,6,11,15-pentamethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-17-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-6-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}heptan-2-yl]-1,6,6,11,15-pentamethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-17-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])=C6[C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C6(C([H])([H])[H])C([H])([H])[H])[C@@]5(C(=O)C([H])([H])[C@]34C([H])([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H90O24/c1-22(9-13-33(51(4,5)70)78-49-45(69)41(65)37(61)29(76-49)21-72-47-43(67)39(63)35(59)27(19-56)74-47)23-15-16-52(6)30-12-10-24-25(54(30,8)31(57)17-53(23,52)7)11-14-32(50(24,2)3)77-48-44(68)40(64)36(60)28(75-48)20-71-46-42(66)38(62)34(58)26(18-55)73-46/h10,22-23,25-30,32-49,55-56,58-70H,9,11-21H2,1-8H3/t22-,23-,25-,26-,27-,28-,29-,30+,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47-,48+,49+,52+,53-,54+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KKXXOFXOLSCTDL-IASGJFALSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cucurbitacin glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 23283173 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 17752301 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
