Showing NP-Card for clethroidoside F (NP0036261)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 19:28:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:07:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0036261 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | clethroidoside F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Clethroidoside F is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. clethroidoside F is found in Lysimachia clethroides. clethroidoside F was first documented in 2011 (Liang, D., et al.). Based on a literature review very few articles have been published on clethroidoside F. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0036261 (clethroidoside F)
Mrv1652306202121283D
171180 0 0 0 0 999 V2000
-5.7749 -10.5998 3.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3669 -9.1618 3.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0119 -8.2323 3.6866 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1885 -9.0707 2.5532 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6200 -7.7451 2.3565 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6253 -7.4626 3.5190 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3838 -7.3316 4.7450 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8940 -7.9303 5.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8497 -7.7491 6.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8274 -8.5212 5.9382 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7782 -6.1948 3.2882 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5002 -6.1543 4.1333 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4696 -5.4173 3.3463 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1144 -5.0920 2.0438 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9846 -5.1981 0.9735 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0498 -4.0982 1.0171 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4659 -2.6674 1.1234 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5303 -1.4971 0.9342 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6739 -1.5787 1.9741 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1795 -1.6370 -0.4770 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9736 -0.4155 -0.9351 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1337 0.8604 -0.9026 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9357 1.9795 -1.3047 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0259 2.1695 -2.7212 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1491 3.0061 -3.0268 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0041 4.3288 -2.5068 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7607 5.0439 -3.0620 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8803 5.4478 -1.9907 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2127 6.7386 -1.4481 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5476 6.7098 -0.9478 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9749 7.9616 -0.3849 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4408 7.7882 0.0338 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5866 6.6652 0.9044 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0894 8.3512 0.8033 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4400 9.6506 1.2891 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6254 8.3773 0.3679 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8076 8.6084 1.5302 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2119 7.0752 -0.3216 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8871 7.3162 -0.8226 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0655 6.1516 -0.8943 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0624 5.7754 -2.2665 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9296 4.6583 -2.4359 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3428 4.9128 -1.9234 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1418 3.7285 -2.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2783 5.3579 -0.4624 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5794 5.7561 -0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3049 6.5230 -0.2922 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1801 6.8389 1.1054 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9750 4.1017 -3.9849 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7264 4.7073 -4.3814 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7107 2.7568 -3.2935 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1739 1.8350 -4.2678 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7490 1.7913 -4.2791 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3318 0.5543 -3.7042 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1004 0.5343 -3.4732 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4657 -0.9207 -3.1594 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7034 -1.3688 -2.0372 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8919 1.0832 -4.6840 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3120 2.4314 -4.3772 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0124 1.0648 -5.9520 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6864 -0.2828 -6.3041 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2520 1.9197 -5.7385 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0646 3.2965 -6.0222 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5206 1.1420 0.5073 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5915 1.6175 1.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5345 2.3347 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7326 -0.1390 0.9722 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9715 0.0217 2.3026 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0572 -1.0966 2.5009 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5041 -2.5467 2.3703 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2952 -2.7875 3.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7111 -3.6346 2.1533 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5034 -3.2973 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7309 -3.5846 3.3368 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5651 -4.8692 3.5273 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7173 -4.7968 2.6971 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1201 -6.2501 1.9164 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0878 -6.4336 0.7547 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9537 -7.7154 0.9392 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0628 -7.7105 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0932 -8.9776 0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0257 -11.1567 3.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8947 -11.0246 2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7327 -10.6682 3.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4379 -7.0177 2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9723 -8.3417 3.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8158 -8.1933 6.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4568 -8.2541 7.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9614 -6.6852 7.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6235 -5.6680 5.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0742 -7.1492 4.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5058 -6.1592 1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5382 -5.2019 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6457 -4.1974 0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7366 -4.3149 1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8236 -2.5640 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9170 -2.6092 2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4576 -1.0401 2.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6122 -1.1633 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8522 -2.5024 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3980 -1.8299 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3293 -0.6016 -1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8888 -0.2857 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3018 0.7334 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2456 1.2078 -3.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9001 4.8812 -2.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0115 4.2832 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0445 5.9362 -3.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1276 7.4766 -2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9362 8.7390 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0618 7.5904 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8307 8.6768 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1529 5.9166 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2100 7.6437 1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7611 9.8605 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4430 9.2352 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8869 8.3957 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1905 6.2769 0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5060 5.3223 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4917 3.7785 -1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9720 4.4452 -3.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8365 5.6868 -2.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0130 3.3339 -2.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9829 4.5205 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1805 5.0362 -0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7020 7.4224 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1018 6.9013 1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5328 3.9312 -4.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4250 5.2398 -3.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9842 2.8850 -2.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3407 2.6068 -3.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2817 1.1413 -2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2319 -1.5866 -3.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5268 -1.0201 -2.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2227 -1.1346 -2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8070 0.5015 -4.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2939 2.9350 -5.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5879 1.4812 -6.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0858 -0.5602 -5.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0352 1.6178 -6.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6995 3.8373 -5.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4509 0.9499 1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1795 1.7231 2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9872 2.6010 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1359 2.6720 1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0276 3.2054 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6888 2.0673 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9432 -0.2501 0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4120 0.9621 2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6527 0.0765 3.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8551 -0.9008 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5261 -0.9667 3.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9269 -1.9392 3.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9592 -3.6515 3.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6437 -2.9111 4.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5437 -2.2338 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5516 -3.5925 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0822 -3.7777 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3963 -2.7202 3.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2157 -3.4198 4.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9384 -4.8615 4.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2688 -4.0607 3.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4983 -7.1608 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5265 -6.4959 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7610 -5.5864 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6343 -7.6764 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7177 -6.8389 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6900 -8.6065 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5591 -8.9057 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3481 -9.1349 1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7100 -9.8823 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
51 52 1 0 0 0 0
21 22 1 0 0 0 0
47 45 1 0 0 0 0
56 57 1 0 0 0 0
45 43 1 0 0 0 0
21 20 1 0 0 0 0
22 64 1 0 0 0 0
64 67 1 0 0 0 0
18 20 1 0 0 0 0
18 67 1 0 0 0 0
43 42 1 0 0 0 0
42 41 1 0 0 0 0
41 40 1 0 0 0 0
43 44 1 0 0 0 0
18 17 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
17 70 1 0 0 0 0
45 46 1 0 0 0 0
47 48 1 0 0 0 0
40 47 1 0 0 0 0
17 16 1 0 0 0 0
70 72 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
14 72 1 0 0 0 0
53 62 1 0 0 0 0
29 38 1 0 0 0 0
38 36 1 0 0 0 0
36 34 1 0 0 0 0
14 77 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 11 1 0 0 0 0
77 11 1 0 0 0 0
34 31 1 0 0 0 0
31 30 1 0 0 0 0
30 29 1 0 0 0 0
34 35 1 0 0 0 0
36 37 1 0 0 0 0
77 78 1 0 0 0 0
11 6 1 0 0 0 0
6 5 1 0 0 0 0
5 79 1 0 0 0 0
79 78 1 0 0 0 0
22 23 1 0 0 0 0
38 39 1 0 0 0 0
64 65 1 1 0 0 0
18 19 1 1 0 0 0
62 60 1 0 0 0 0
70 71 1 1 0 0 0
32 33 1 0 0 0 0
77163 1 1 0 0 0
60 58 1 0 0 0 0
67148 1 6 0 0 0
58 55 1 0 0 0 0
64 66 1 0 0 0 0
55 54 1 0 0 0 0
17 96 1 6 0 0 0
54 53 1 0 0 0 0
72 73 1 6 0 0 0
75 76 1 0 0 0 0
58 59 1 0 0 0 0
11 12 1 1 0 0 0
60 61 1 0 0 0 0
79 80 1 6 0 0 0
62 63 1 0 0 0 0
12 13 1 0 0 0 0
14 13 1 1 0 0 0
24 51 1 0 0 0 0
79 81 1 0 0 0 0
40 39 1 0 0 0 0
51 49 1 0 0 0 0
6 7 1 0 0 0 0
49 27 1 0 0 0 0
5 4 1 0 0 0 0
27 26 1 0 0 0 0
4 2 1 0 0 0 0
26 25 1 0 0 0 0
7 8 1 0 0 0 0
25 24 1 0 0 0 0
2 3 2 0 0 0 0
2 1 1 0 0 0 0
27 28 1 0 0 0 0
8 10 2 0 0 0 0
49 50 1 0 0 0 0
8 9 1 0 0 0 0
55 56 1 0 0 0 0
53 52 1 0 0 0 0
31 32 1 0 0 0 0
29 28 1 0 0 0 0
24 23 1 0 0 0 0
48127 1 0 0 0 0
40119 1 1 0 0 0
43122 1 6 0 0 0
44123 1 0 0 0 0
45124 1 1 0 0 0
46125 1 0 0 0 0
47126 1 6 0 0 0
42120 1 0 0 0 0
42121 1 0 0 0 0
53131 1 1 0 0 0
58136 1 6 0 0 0
59137 1 0 0 0 0
60138 1 6 0 0 0
61139 1 0 0 0 0
62140 1 6 0 0 0
63141 1 0 0 0 0
56133 1 0 0 0 0
56134 1 0 0 0 0
55132 1 1 0 0 0
57135 1 0 0 0 0
29109 1 6 0 0 0
34114 1 1 0 0 0
35115 1 0 0 0 0
36116 1 6 0 0 0
37117 1 0 0 0 0
38118 1 1 0 0 0
32111 1 0 0 0 0
32112 1 0 0 0 0
31110 1 6 0 0 0
33113 1 0 0 0 0
24105 1 6 0 0 0
27108 1 6 0 0 0
49128 1 6 0 0 0
50129 1 0 0 0 0
51130 1 1 0 0 0
26106 1 0 0 0 0
26107 1 0 0 0 0
21102 1 0 0 0 0
21103 1 0 0 0 0
22104 1 6 0 0 0
20100 1 0 0 0 0
20101 1 0 0 0 0
68149 1 0 0 0 0
68150 1 0 0 0 0
69151 1 0 0 0 0
69152 1 0 0 0 0
15 92 1 0 0 0 0
15 93 1 0 0 0 0
16 94 1 0 0 0 0
16 95 1 0 0 0 0
74159 1 0 0 0 0
74160 1 0 0 0 0
75161 1 1 0 0 0
6 86 1 1 0 0 0
5 85 1 6 0 0 0
78164 1 0 0 0 0
78165 1 0 0 0 0
65142 1 0 0 0 0
65143 1 0 0 0 0
65144 1 0 0 0 0
19 97 1 0 0 0 0
19 98 1 0 0 0 0
19 99 1 0 0 0 0
71153 1 0 0 0 0
71154 1 0 0 0 0
71155 1 0 0 0 0
66145 1 0 0 0 0
66146 1 0 0 0 0
66147 1 0 0 0 0
73156 1 0 0 0 0
73157 1 0 0 0 0
73158 1 0 0 0 0
76162 1 0 0 0 0
12 90 1 0 0 0 0
12 91 1 0 0 0 0
80166 1 0 0 0 0
80167 1 0 0 0 0
80168 1 0 0 0 0
81169 1 0 0 0 0
81170 1 0 0 0 0
81171 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
9 87 1 0 0 0 0
9 88 1 0 0 0 0
9 89 1 0 0 0 0
M END
3D MOL for NP0036261 (clethroidoside F)
RDKit 3D
171180 0 0 0 0 0 0 0 0999 V2000
-5.7749 -10.5998 3.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3669 -9.1618 3.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0119 -8.2323 3.6866 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1885 -9.0707 2.5532 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6200 -7.7451 2.3565 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6253 -7.4626 3.5190 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3838 -7.3316 4.7450 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8940 -7.9303 5.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8497 -7.7491 6.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8274 -8.5212 5.9382 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7782 -6.1948 3.2882 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5002 -6.1543 4.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4696 -5.4173 3.3463 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1144 -5.0920 2.0438 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9846 -5.1981 0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0498 -4.0982 1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4659 -2.6674 1.1234 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5303 -1.4971 0.9342 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6739 -1.5787 1.9741 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1795 -1.6370 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9736 -0.4155 -0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1337 0.8604 -0.9026 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9357 1.9795 -1.3047 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0259 2.1695 -2.7212 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1491 3.0061 -3.0268 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0041 4.3288 -2.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7607 5.0439 -3.0620 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8803 5.4478 -1.9907 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2127 6.7386 -1.4481 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5476 6.7098 -0.9478 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9749 7.9616 -0.3849 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4408 7.7882 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5866 6.6652 0.9044 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0894 8.3512 0.8033 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4400 9.6506 1.2891 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6254 8.3773 0.3679 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8076 8.6084 1.5302 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2119 7.0752 -0.3216 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8871 7.3162 -0.8226 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0655 6.1516 -0.8943 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0624 5.7754 -2.2665 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9296 4.6583 -2.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3428 4.9128 -1.9234 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1418 3.7285 -2.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2783 5.3579 -0.4624 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5794 5.7561 -0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3049 6.5230 -0.2922 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1801 6.8389 1.1054 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9750 4.1017 -3.9849 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7264 4.7073 -4.3814 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7107 2.7568 -3.2935 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1739 1.8350 -4.2678 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7490 1.7913 -4.2791 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3318 0.5543 -3.7042 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1004 0.5343 -3.4732 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4657 -0.9207 -3.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7034 -1.3688 -2.0372 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8919 1.0832 -4.6840 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3120 2.4314 -4.3772 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0124 1.0648 -5.9520 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6864 -0.2828 -6.3041 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2520 1.9197 -5.7385 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0646 3.2965 -6.0222 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5206 1.1420 0.5073 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5915 1.6175 1.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5345 2.3347 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7326 -0.1390 0.9722 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9715 0.0217 2.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0572 -1.0966 2.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5041 -2.5467 2.3703 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2952 -2.7875 3.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7111 -3.6346 2.1533 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5034 -3.2973 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7309 -3.5846 3.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5651 -4.8692 3.5273 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7173 -4.7968 2.6971 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1201 -6.2501 1.9164 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0878 -6.4336 0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9537 -7.7154 0.9392 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0628 -7.7105 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0932 -8.9776 0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0257 -11.1567 3.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8947 -11.0246 2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7327 -10.6682 3.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4379 -7.0177 2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9723 -8.3417 3.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8158 -8.1933 6.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4568 -8.2541 7.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9614 -6.6852 7.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6235 -5.6680 5.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0742 -7.1492 4.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5058 -6.1592 1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5382 -5.2019 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6457 -4.1974 0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7366 -4.3149 1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8236 -2.5640 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9170 -2.6092 2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4576 -1.0401 2.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6122 -1.1633 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8522 -2.5024 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3980 -1.8299 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3293 -0.6016 -1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8888 -0.2857 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3018 0.7334 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2456 1.2078 -3.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9001 4.8812 -2.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0115 4.2832 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0445 5.9362 -3.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1276 7.4766 -2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9362 8.7390 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0618 7.5904 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8307 8.6768 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1529 5.9166 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2100 7.6437 1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7611 9.8605 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4430 9.2352 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8869 8.3957 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1905 6.2769 0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5060 5.3223 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4917 3.7785 -1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9720 4.4452 -3.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8365 5.6868 -2.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0130 3.3339 -2.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9829 4.5205 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1805 5.0362 -0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7020 7.4224 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1018 6.9013 1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5328 3.9312 -4.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4250 5.2398 -3.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9842 2.8850 -2.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3407 2.6068 -3.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2817 1.1413 -2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2319 -1.5866 -3.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5268 -1.0201 -2.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2227 -1.1346 -2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8070 0.5015 -4.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2939 2.9350 -5.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5879 1.4812 -6.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0858 -0.5602 -5.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0352 1.6178 -6.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6995 3.8373 -5.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4509 0.9499 1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1795 1.7231 2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9872 2.6010 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1359 2.6720 1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0276 3.2054 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6888 2.0673 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9432 -0.2501 0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4120 0.9621 2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6527 0.0765 3.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8551 -0.9008 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5261 -0.9667 3.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9269 -1.9392 3.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9592 -3.6515 3.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6437 -2.9111 4.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5437 -2.2338 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5516 -3.5925 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0822 -3.7777 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3963 -2.7202 3.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2157 -3.4198 4.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9384 -4.8615 4.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2688 -4.0607 3.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4983 -7.1608 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5265 -6.4959 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7610 -5.5864 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6343 -7.6764 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7177 -6.8389 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6900 -8.6065 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5591 -8.9057 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3481 -9.1349 1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7100 -9.8823 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
51 52 1 0
21 22 1 0
47 45 1 0
56 57 1 0
45 43 1 0
21 20 1 0
22 64 1 0
64 67 1 0
18 20 1 0
18 67 1 0
43 42 1 0
42 41 1 0
41 40 1 0
43 44 1 0
18 17 1 0
67 68 1 0
68 69 1 0
69 70 1 0
17 70 1 0
45 46 1 0
47 48 1 0
40 47 1 0
17 16 1 0
70 72 1 0
14 15 1 0
15 16 1 0
14 72 1 0
53 62 1 0
29 38 1 0
38 36 1 0
36 34 1 0
14 77 1 0
72 74 1 0
74 75 1 0
75 11 1 0
77 11 1 0
34 31 1 0
31 30 1 0
30 29 1 0
34 35 1 0
36 37 1 0
77 78 1 0
11 6 1 0
6 5 1 0
5 79 1 0
79 78 1 0
22 23 1 0
38 39 1 0
64 65 1 1
18 19 1 1
62 60 1 0
70 71 1 1
32 33 1 0
77163 1 1
60 58 1 0
67148 1 6
58 55 1 0
64 66 1 0
55 54 1 0
17 96 1 6
54 53 1 0
72 73 1 6
75 76 1 0
58 59 1 0
11 12 1 1
60 61 1 0
79 80 1 6
62 63 1 0
12 13 1 0
14 13 1 1
24 51 1 0
79 81 1 0
40 39 1 0
51 49 1 0
6 7 1 0
49 27 1 0
5 4 1 0
27 26 1 0
4 2 1 0
26 25 1 0
7 8 1 0
25 24 1 0
2 3 2 0
2 1 1 0
27 28 1 0
8 10 2 0
49 50 1 0
8 9 1 0
55 56 1 0
53 52 1 0
31 32 1 0
29 28 1 0
24 23 1 0
48127 1 0
40119 1 1
43122 1 6
44123 1 0
45124 1 1
46125 1 0
47126 1 6
42120 1 0
42121 1 0
53131 1 1
58136 1 6
59137 1 0
60138 1 6
61139 1 0
62140 1 6
63141 1 0
56133 1 0
56134 1 0
55132 1 1
57135 1 0
29109 1 6
34114 1 1
35115 1 0
36116 1 6
37117 1 0
38118 1 1
32111 1 0
32112 1 0
31110 1 6
33113 1 0
24105 1 6
27108 1 6
49128 1 6
50129 1 0
51130 1 1
26106 1 0
26107 1 0
21102 1 0
21103 1 0
22104 1 6
20100 1 0
20101 1 0
68149 1 0
68150 1 0
69151 1 0
69152 1 0
15 92 1 0
15 93 1 0
16 94 1 0
16 95 1 0
74159 1 0
74160 1 0
75161 1 1
6 86 1 1
5 85 1 6
78164 1 0
78165 1 0
65142 1 0
65143 1 0
65144 1 0
19 97 1 0
19 98 1 0
19 99 1 0
71153 1 0
71154 1 0
71155 1 0
66145 1 0
66146 1 0
66147 1 0
73156 1 0
73157 1 0
73158 1 0
76162 1 0
12 90 1 0
12 91 1 0
80166 1 0
80167 1 0
80168 1 0
81169 1 0
81170 1 0
81171 1 0
1 82 1 0
1 83 1 0
1 84 1 0
9 87 1 0
9 88 1 0
9 89 1 0
M END
3D SDF for NP0036261 (clethroidoside F)
Mrv1652306202121283D
171180 0 0 0 0 999 V2000
-5.7749 -10.5998 3.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3669 -9.1618 3.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0119 -8.2323 3.6866 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1885 -9.0707 2.5532 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6200 -7.7451 2.3565 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6253 -7.4626 3.5190 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3838 -7.3316 4.7450 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8940 -7.9303 5.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8497 -7.7491 6.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8274 -8.5212 5.9382 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7782 -6.1948 3.2882 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5002 -6.1543 4.1333 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4696 -5.4173 3.3463 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1144 -5.0920 2.0438 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9846 -5.1981 0.9735 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0498 -4.0982 1.0171 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4659 -2.6674 1.1234 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5303 -1.4971 0.9342 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6739 -1.5787 1.9741 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1795 -1.6370 -0.4770 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9736 -0.4155 -0.9351 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1337 0.8604 -0.9026 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9357 1.9795 -1.3047 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0259 2.1695 -2.7212 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1491 3.0061 -3.0268 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0041 4.3288 -2.5068 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7607 5.0439 -3.0620 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8803 5.4478 -1.9907 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2127 6.7386 -1.4481 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5476 6.7098 -0.9478 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9749 7.9616 -0.3849 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4408 7.7882 0.0338 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5866 6.6652 0.9044 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0894 8.3512 0.8033 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4400 9.6506 1.2891 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6254 8.3773 0.3679 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8076 8.6084 1.5302 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2119 7.0752 -0.3216 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8871 7.3162 -0.8226 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0655 6.1516 -0.8943 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0624 5.7754 -2.2665 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9296 4.6583 -2.4359 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3428 4.9128 -1.9234 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1418 3.7285 -2.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2783 5.3579 -0.4624 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5794 5.7561 -0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3049 6.5230 -0.2922 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1801 6.8389 1.1054 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9750 4.1017 -3.9849 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7264 4.7073 -4.3814 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7107 2.7568 -3.2935 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1739 1.8350 -4.2678 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7490 1.7913 -4.2791 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3318 0.5543 -3.7042 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1004 0.5343 -3.4732 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4657 -0.9207 -3.1594 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7034 -1.3688 -2.0372 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8919 1.0832 -4.6840 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3120 2.4314 -4.3772 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0124 1.0648 -5.9520 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6864 -0.2828 -6.3041 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2520 1.9197 -5.7385 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0646 3.2965 -6.0222 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5206 1.1420 0.5073 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5915 1.6175 1.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5345 2.3347 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7326 -0.1390 0.9722 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9715 0.0217 2.3026 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0572 -1.0966 2.5009 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5041 -2.5467 2.3703 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2952 -2.7875 3.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7111 -3.6346 2.1533 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5034 -3.2973 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7309 -3.5846 3.3368 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5651 -4.8692 3.5273 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7173 -4.7968 2.6971 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1201 -6.2501 1.9164 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0878 -6.4336 0.7547 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9537 -7.7154 0.9392 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0628 -7.7105 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0932 -8.9776 0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0257 -11.1567 3.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8947 -11.0246 2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7327 -10.6682 3.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4379 -7.0177 2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9723 -8.3417 3.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8158 -8.1933 6.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4568 -8.2541 7.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9614 -6.6852 7.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6235 -5.6680 5.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0742 -7.1492 4.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5058 -6.1592 1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5382 -5.2019 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6457 -4.1974 0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7366 -4.3149 1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8236 -2.5640 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9170 -2.6092 2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4576 -1.0401 2.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6122 -1.1633 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8522 -2.5024 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3980 -1.8299 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3293 -0.6016 -1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8888 -0.2857 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3018 0.7334 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2456 1.2078 -3.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9001 4.8812 -2.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0115 4.2832 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0445 5.9362 -3.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1276 7.4766 -2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9362 8.7390 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0618 7.5904 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8307 8.6768 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1529 5.9166 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2100 7.6437 1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7611 9.8605 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4430 9.2352 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8869 8.3957 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1905 6.2769 0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5060 5.3223 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4917 3.7785 -1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9720 4.4452 -3.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8365 5.6868 -2.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0130 3.3339 -2.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9829 4.5205 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1805 5.0362 -0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7020 7.4224 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1018 6.9013 1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5328 3.9312 -4.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4250 5.2398 -3.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9842 2.8850 -2.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3407 2.6068 -3.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2817 1.1413 -2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2319 -1.5866 -3.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5268 -1.0201 -2.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2227 -1.1346 -2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8070 0.5015 -4.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2939 2.9350 -5.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5879 1.4812 -6.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0858 -0.5602 -5.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0352 1.6178 -6.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6995 3.8373 -5.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4509 0.9499 1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1795 1.7231 2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9872 2.6010 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1359 2.6720 1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0276 3.2054 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6888 2.0673 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9432 -0.2501 0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4120 0.9621 2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6527 0.0765 3.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8551 -0.9008 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5261 -0.9667 3.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9269 -1.9392 3.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9592 -3.6515 3.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6437 -2.9111 4.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5437 -2.2338 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5516 -3.5925 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0822 -3.7777 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3963 -2.7202 3.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2157 -3.4198 4.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9384 -4.8615 4.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2688 -4.0607 3.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4983 -7.1608 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5265 -6.4959 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7610 -5.5864 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6343 -7.6764 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7177 -6.8389 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6900 -8.6065 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5591 -8.9057 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3481 -9.1349 1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7100 -9.8823 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
51 52 1 0 0 0 0
21 22 1 0 0 0 0
47 45 1 0 0 0 0
56 57 1 0 0 0 0
45 43 1 0 0 0 0
21 20 1 0 0 0 0
22 64 1 0 0 0 0
64 67 1 0 0 0 0
18 20 1 0 0 0 0
18 67 1 0 0 0 0
43 42 1 0 0 0 0
42 41 1 0 0 0 0
41 40 1 0 0 0 0
43 44 1 0 0 0 0
18 17 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
17 70 1 0 0 0 0
45 46 1 0 0 0 0
47 48 1 0 0 0 0
40 47 1 0 0 0 0
17 16 1 0 0 0 0
70 72 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
14 72 1 0 0 0 0
53 62 1 0 0 0 0
29 38 1 0 0 0 0
38 36 1 0 0 0 0
36 34 1 0 0 0 0
14 77 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 11 1 0 0 0 0
77 11 1 0 0 0 0
34 31 1 0 0 0 0
31 30 1 0 0 0 0
30 29 1 0 0 0 0
34 35 1 0 0 0 0
36 37 1 0 0 0 0
77 78 1 0 0 0 0
11 6 1 0 0 0 0
6 5 1 0 0 0 0
5 79 1 0 0 0 0
79 78 1 0 0 0 0
22 23 1 0 0 0 0
38 39 1 0 0 0 0
64 65 1 1 0 0 0
18 19 1 1 0 0 0
62 60 1 0 0 0 0
70 71 1 1 0 0 0
32 33 1 0 0 0 0
77163 1 1 0 0 0
60 58 1 0 0 0 0
67148 1 6 0 0 0
58 55 1 0 0 0 0
64 66 1 0 0 0 0
55 54 1 0 0 0 0
17 96 1 6 0 0 0
54 53 1 0 0 0 0
72 73 1 6 0 0 0
75 76 1 0 0 0 0
58 59 1 0 0 0 0
11 12 1 1 0 0 0
60 61 1 0 0 0 0
79 80 1 6 0 0 0
62 63 1 0 0 0 0
12 13 1 0 0 0 0
14 13 1 1 0 0 0
24 51 1 0 0 0 0
79 81 1 0 0 0 0
40 39 1 0 0 0 0
51 49 1 0 0 0 0
6 7 1 0 0 0 0
49 27 1 0 0 0 0
5 4 1 0 0 0 0
27 26 1 0 0 0 0
4 2 1 0 0 0 0
26 25 1 0 0 0 0
7 8 1 0 0 0 0
25 24 1 0 0 0 0
2 3 2 0 0 0 0
2 1 1 0 0 0 0
27 28 1 0 0 0 0
8 10 2 0 0 0 0
49 50 1 0 0 0 0
8 9 1 0 0 0 0
55 56 1 0 0 0 0
53 52 1 0 0 0 0
31 32 1 0 0 0 0
29 28 1 0 0 0 0
24 23 1 0 0 0 0
48127 1 0 0 0 0
40119 1 1 0 0 0
43122 1 6 0 0 0
44123 1 0 0 0 0
45124 1 1 0 0 0
46125 1 0 0 0 0
47126 1 6 0 0 0
42120 1 0 0 0 0
42121 1 0 0 0 0
53131 1 1 0 0 0
58136 1 6 0 0 0
59137 1 0 0 0 0
60138 1 6 0 0 0
61139 1 0 0 0 0
62140 1 6 0 0 0
63141 1 0 0 0 0
56133 1 0 0 0 0
56134 1 0 0 0 0
55132 1 1 0 0 0
57135 1 0 0 0 0
29109 1 6 0 0 0
34114 1 1 0 0 0
35115 1 0 0 0 0
36116 1 6 0 0 0
37117 1 0 0 0 0
38118 1 1 0 0 0
32111 1 0 0 0 0
32112 1 0 0 0 0
31110 1 6 0 0 0
33113 1 0 0 0 0
24105 1 6 0 0 0
27108 1 6 0 0 0
49128 1 6 0 0 0
50129 1 0 0 0 0
51130 1 1 0 0 0
26106 1 0 0 0 0
26107 1 0 0 0 0
21102 1 0 0 0 0
21103 1 0 0 0 0
22104 1 6 0 0 0
20100 1 0 0 0 0
20101 1 0 0 0 0
68149 1 0 0 0 0
68150 1 0 0 0 0
69151 1 0 0 0 0
69152 1 0 0 0 0
15 92 1 0 0 0 0
15 93 1 0 0 0 0
16 94 1 0 0 0 0
16 95 1 0 0 0 0
74159 1 0 0 0 0
74160 1 0 0 0 0
75161 1 1 0 0 0
6 86 1 1 0 0 0
5 85 1 6 0 0 0
78164 1 0 0 0 0
78165 1 0 0 0 0
65142 1 0 0 0 0
65143 1 0 0 0 0
65144 1 0 0 0 0
19 97 1 0 0 0 0
19 98 1 0 0 0 0
19 99 1 0 0 0 0
71153 1 0 0 0 0
71154 1 0 0 0 0
71155 1 0 0 0 0
66145 1 0 0 0 0
66146 1 0 0 0 0
66147 1 0 0 0 0
73156 1 0 0 0 0
73157 1 0 0 0 0
73158 1 0 0 0 0
76162 1 0 0 0 0
12 90 1 0 0 0 0
12 91 1 0 0 0 0
80166 1 0 0 0 0
80167 1 0 0 0 0
80168 1 0 0 0 0
81169 1 0 0 0 0
81170 1 0 0 0 0
81171 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
9 87 1 0 0 0 0
9 88 1 0 0 0 0
9 89 1 0 0 0 0
M END
> <DATABASE_ID>
NP0036261
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@]46OC([H])([H])[C@]7([C@@]4([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]7([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]56C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([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/C56H90O25/c1-23(59)74-44-45(75-24(2)60)55-22-73-56(31(55)16-50(44,3)4)15-11-30-52(7)13-12-33(51(5,6)29(52)10-14-53(30,8)54(56,9)17-32(55)62)79-48-42(81-47-41(70)38(67)35(64)26(18-57)76-47)37(66)28(21-72-48)78-49-43(39(68)36(65)27(19-58)77-49)80-46-40(69)34(63)25(61)20-71-46/h25-49,57-58,61-70H,10-22H2,1-9H3/t25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48+,49+,52+,53-,54+,55+,56+/m1/s1
> <INCHI_KEY>
HHORBZPRWXKSQO-LKWZKNPLSA-N
> <FORMULA>
C56H90O25
> <MOLECULAR_WEIGHT>
1163.311
> <EXACT_MASS>
1162.577118398
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
171
> <JCHEM_AVERAGE_POLARIZABILITY>
120.23187759253393
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R)-21-(acetyloxy)-10-{[(2S,3R,4S,5S)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-22-yl acetate
> <ALOGPS_LOGP>
0.85
> <JCHEM_LOGP>
-1.7127334626666642
> <ALOGPS_LOGS>
-3.15
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.2952899554833
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.842704587822123
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536375
> <JCHEM_POLAR_SURFACE_AREA>
378.43000000000006
> <JCHEM_REFRACTIVITY>
271.0427000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.17e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R)-21-(acetyloxy)-10-{[(2S,3R,4S,5S)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-22-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0036261 (clethroidoside F)
RDKit 3D
171180 0 0 0 0 0 0 0 0999 V2000
-5.7749 -10.5998 3.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3669 -9.1618 3.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0119 -8.2323 3.6866 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1885 -9.0707 2.5532 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6200 -7.7451 2.3565 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6253 -7.4626 3.5190 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3838 -7.3316 4.7450 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8940 -7.9303 5.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8497 -7.7491 6.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8274 -8.5212 5.9382 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7782 -6.1948 3.2882 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5002 -6.1543 4.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4696 -5.4173 3.3463 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1144 -5.0920 2.0438 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9846 -5.1981 0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0498 -4.0982 1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4659 -2.6674 1.1234 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5303 -1.4971 0.9342 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6739 -1.5787 1.9741 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1795 -1.6370 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9736 -0.4155 -0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1337 0.8604 -0.9026 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9357 1.9795 -1.3047 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0259 2.1695 -2.7212 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1491 3.0061 -3.0268 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0041 4.3288 -2.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7607 5.0439 -3.0620 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8803 5.4478 -1.9907 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2127 6.7386 -1.4481 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5476 6.7098 -0.9478 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9749 7.9616 -0.3849 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4408 7.7882 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5866 6.6652 0.9044 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0894 8.3512 0.8033 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4400 9.6506 1.2891 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6254 8.3773 0.3679 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8076 8.6084 1.5302 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2119 7.0752 -0.3216 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8871 7.3162 -0.8226 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0655 6.1516 -0.8943 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0624 5.7754 -2.2665 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9296 4.6583 -2.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3428 4.9128 -1.9234 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1418 3.7285 -2.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2783 5.3579 -0.4624 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5794 5.7561 -0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3049 6.5230 -0.2922 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1801 6.8389 1.1054 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9750 4.1017 -3.9849 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7264 4.7073 -4.3814 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7107 2.7568 -3.2935 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1739 1.8350 -4.2678 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7490 1.7913 -4.2791 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3318 0.5543 -3.7042 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1004 0.5343 -3.4732 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4657 -0.9207 -3.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7034 -1.3688 -2.0372 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8919 1.0832 -4.6840 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3120 2.4314 -4.3772 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0124 1.0648 -5.9520 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6864 -0.2828 -6.3041 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2520 1.9197 -5.7385 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0646 3.2965 -6.0222 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5206 1.1420 0.5073 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5915 1.6175 1.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5345 2.3347 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7326 -0.1390 0.9722 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9715 0.0217 2.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0572 -1.0966 2.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5041 -2.5467 2.3703 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2952 -2.7875 3.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7111 -3.6346 2.1533 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5034 -3.2973 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7309 -3.5846 3.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5651 -4.8692 3.5273 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7173 -4.7968 2.6971 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1201 -6.2501 1.9164 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0878 -6.4336 0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9537 -7.7154 0.9392 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0628 -7.7105 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0932 -8.9776 0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0257 -11.1567 3.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8947 -11.0246 2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7327 -10.6682 3.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4379 -7.0177 2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9723 -8.3417 3.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8158 -8.1933 6.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4568 -8.2541 7.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9614 -6.6852 7.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6235 -5.6680 5.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0742 -7.1492 4.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5058 -6.1592 1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5382 -5.2019 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6457 -4.1974 0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7366 -4.3149 1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8236 -2.5640 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9170 -2.6092 2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4576 -1.0401 2.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6122 -1.1633 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8522 -2.5024 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3980 -1.8299 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3293 -0.6016 -1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8888 -0.2857 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3018 0.7334 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2456 1.2078 -3.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9001 4.8812 -2.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0115 4.2832 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0445 5.9362 -3.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1276 7.4766 -2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9362 8.7390 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0618 7.5904 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8307 8.6768 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1529 5.9166 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2100 7.6437 1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7611 9.8605 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4430 9.2352 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8869 8.3957 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1905 6.2769 0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5060 5.3223 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4917 3.7785 -1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9720 4.4452 -3.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8365 5.6868 -2.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0130 3.3339 -2.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9829 4.5205 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1805 5.0362 -0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7020 7.4224 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1018 6.9013 1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5328 3.9312 -4.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4250 5.2398 -3.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9842 2.8850 -2.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3407 2.6068 -3.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2817 1.1413 -2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2319 -1.5866 -3.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5268 -1.0201 -2.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2227 -1.1346 -2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8070 0.5015 -4.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2939 2.9350 -5.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5879 1.4812 -6.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0858 -0.5602 -5.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0352 1.6178 -6.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6995 3.8373 -5.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4509 0.9499 1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1795 1.7231 2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9872 2.6010 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1359 2.6720 1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0276 3.2054 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6888 2.0673 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9432 -0.2501 0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4120 0.9621 2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6527 0.0765 3.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8551 -0.9008 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5261 -0.9667 3.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9269 -1.9392 3.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9592 -3.6515 3.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6437 -2.9111 4.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5437 -2.2338 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5516 -3.5925 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0822 -3.7777 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3963 -2.7202 3.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2157 -3.4198 4.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9384 -4.8615 4.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2688 -4.0607 3.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4983 -7.1608 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5265 -6.4959 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7610 -5.5864 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6343 -7.6764 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7177 -6.8389 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6900 -8.6065 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5591 -8.9057 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3481 -9.1349 1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7100 -9.8823 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
51 52 1 0
21 22 1 0
47 45 1 0
56 57 1 0
45 43 1 0
21 20 1 0
22 64 1 0
64 67 1 0
18 20 1 0
18 67 1 0
43 42 1 0
42 41 1 0
41 40 1 0
43 44 1 0
18 17 1 0
67 68 1 0
68 69 1 0
69 70 1 0
17 70 1 0
45 46 1 0
47 48 1 0
40 47 1 0
17 16 1 0
70 72 1 0
14 15 1 0
15 16 1 0
14 72 1 0
53 62 1 0
29 38 1 0
38 36 1 0
36 34 1 0
14 77 1 0
72 74 1 0
74 75 1 0
75 11 1 0
77 11 1 0
34 31 1 0
31 30 1 0
30 29 1 0
34 35 1 0
36 37 1 0
77 78 1 0
11 6 1 0
6 5 1 0
5 79 1 0
79 78 1 0
22 23 1 0
38 39 1 0
64 65 1 1
18 19 1 1
62 60 1 0
70 71 1 1
32 33 1 0
77163 1 1
60 58 1 0
67148 1 6
58 55 1 0
64 66 1 0
55 54 1 0
17 96 1 6
54 53 1 0
72 73 1 6
75 76 1 0
58 59 1 0
11 12 1 1
60 61 1 0
79 80 1 6
62 63 1 0
12 13 1 0
14 13 1 1
24 51 1 0
79 81 1 0
40 39 1 0
51 49 1 0
6 7 1 0
49 27 1 0
5 4 1 0
27 26 1 0
4 2 1 0
26 25 1 0
7 8 1 0
25 24 1 0
2 3 2 0
2 1 1 0
27 28 1 0
8 10 2 0
49 50 1 0
8 9 1 0
55 56 1 0
53 52 1 0
31 32 1 0
29 28 1 0
24 23 1 0
48127 1 0
40119 1 1
43122 1 6
44123 1 0
45124 1 1
46125 1 0
47126 1 6
42120 1 0
42121 1 0
53131 1 1
58136 1 6
59137 1 0
60138 1 6
61139 1 0
62140 1 6
63141 1 0
56133 1 0
56134 1 0
55132 1 1
57135 1 0
29109 1 6
34114 1 1
35115 1 0
36116 1 6
37117 1 0
38118 1 1
32111 1 0
32112 1 0
31110 1 6
33113 1 0
24105 1 6
27108 1 6
49128 1 6
50129 1 0
51130 1 1
26106 1 0
26107 1 0
21102 1 0
21103 1 0
22104 1 6
20100 1 0
20101 1 0
68149 1 0
68150 1 0
69151 1 0
69152 1 0
15 92 1 0
15 93 1 0
16 94 1 0
16 95 1 0
74159 1 0
74160 1 0
75161 1 1
6 86 1 1
5 85 1 6
78164 1 0
78165 1 0
65142 1 0
65143 1 0
65144 1 0
19 97 1 0
19 98 1 0
19 99 1 0
71153 1 0
71154 1 0
71155 1 0
66145 1 0
66146 1 0
66147 1 0
73156 1 0
73157 1 0
73158 1 0
76162 1 0
12 90 1 0
12 91 1 0
80166 1 0
80167 1 0
80168 1 0
81169 1 0
81170 1 0
81171 1 0
1 82 1 0
1 83 1 0
1 84 1 0
9 87 1 0
9 88 1 0
9 89 1 0
M END
PDB for NP0036261 (clethroidoside F)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 -5.775 -10.600 3.329 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.367 -9.162 3.225 0.00 0.00 C+0 HETATM 3 O UNK 0 -6.012 -8.232 3.687 0.00 0.00 O+0 HETATM 4 O UNK 0 -4.189 -9.071 2.553 0.00 0.00 O+0 HETATM 5 C UNK 0 -3.620 -7.745 2.357 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.625 -7.463 3.519 0.00 0.00 C+0 HETATM 7 O UNK 0 -3.384 -7.332 4.745 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.894 -7.930 5.859 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.850 -7.749 6.998 0.00 0.00 C+0 HETATM 10 O UNK 0 -1.827 -8.521 5.938 0.00 0.00 O+0 HETATM 11 C UNK 0 -1.778 -6.195 3.288 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.500 -6.154 4.133 0.00 0.00 C+0 HETATM 13 O UNK 0 0.470 -5.417 3.346 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.114 -5.092 2.044 0.00 0.00 C+0 HETATM 15 C UNK 0 0.985 -5.198 0.974 0.00 0.00 C+0 HETATM 16 C UNK 0 2.050 -4.098 1.017 0.00 0.00 C+0 HETATM 17 C UNK 0 1.466 -2.667 1.123 0.00 0.00 C+0 HETATM 18 C UNK 0 2.530 -1.497 0.934 0.00 0.00 C+0 HETATM 19 C UNK 0 3.674 -1.579 1.974 0.00 0.00 C+0 HETATM 20 C UNK 0 3.180 -1.637 -0.477 0.00 0.00 C+0 HETATM 21 C UNK 0 3.974 -0.416 -0.935 0.00 0.00 C+0 HETATM 22 C UNK 0 3.134 0.860 -0.903 0.00 0.00 C+0 HETATM 23 O UNK 0 3.936 1.980 -1.305 0.00 0.00 O+0 HETATM 24 C UNK 0 4.026 2.170 -2.721 0.00 0.00 C+0 HETATM 25 O UNK 0 5.149 3.006 -3.027 0.00 0.00 O+0 HETATM 26 C UNK 0 5.004 4.329 -2.507 0.00 0.00 C+0 HETATM 27 C UNK 0 3.761 5.044 -3.062 0.00 0.00 C+0 HETATM 28 O UNK 0 2.880 5.448 -1.991 0.00 0.00 O+0 HETATM 29 C UNK 0 3.213 6.739 -1.448 0.00 0.00 C+0 HETATM 30 O UNK 0 4.548 6.710 -0.948 0.00 0.00 O+0 HETATM 31 C UNK 0 4.975 7.962 -0.385 0.00 0.00 C+0 HETATM 32 C UNK 0 6.441 7.788 0.034 0.00 0.00 C+0 HETATM 33 O UNK 0 6.587 6.665 0.904 0.00 0.00 O+0 HETATM 34 C UNK 0 4.089 8.351 0.803 0.00 0.00 C+0 HETATM 35 O UNK 0 4.440 9.651 1.289 0.00 0.00 O+0 HETATM 36 C UNK 0 2.625 8.377 0.368 0.00 0.00 C+0 HETATM 37 O UNK 0 1.808 8.608 1.530 0.00 0.00 O+0 HETATM 38 C UNK 0 2.212 7.075 -0.322 0.00 0.00 C+0 HETATM 39 O UNK 0 0.887 7.316 -0.823 0.00 0.00 O+0 HETATM 40 C UNK 0 0.066 6.152 -0.894 0.00 0.00 C+0 HETATM 41 O UNK 0 -0.062 5.775 -2.267 0.00 0.00 O+0 HETATM 42 C UNK 0 -0.930 4.658 -2.436 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.343 4.913 -1.923 0.00 0.00 C+0 HETATM 44 O UNK 0 -3.142 3.728 -2.002 0.00 0.00 O+0 HETATM 45 C UNK 0 -2.278 5.358 -0.462 0.00 0.00 C+0 HETATM 46 O UNK 0 -3.579 5.756 -0.005 0.00 0.00 O+0 HETATM 47 C UNK 0 -1.305 6.523 -0.292 0.00 0.00 C+0 HETATM 48 O UNK 0 -1.180 6.839 1.105 0.00 0.00 O+0 HETATM 49 C UNK 0 2.975 4.102 -3.985 0.00 0.00 C+0 HETATM 50 O UNK 0 1.726 4.707 -4.381 0.00 0.00 O+0 HETATM 51 C UNK 0 2.711 2.757 -3.293 0.00 0.00 C+0 HETATM 52 O UNK 0 2.174 1.835 -4.268 0.00 0.00 O+0 HETATM 53 C UNK 0 0.749 1.791 -4.279 0.00 0.00 C+0 HETATM 54 O UNK 0 0.332 0.554 -3.704 0.00 0.00 O+0 HETATM 55 C UNK 0 -1.100 0.534 -3.473 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.466 -0.921 -3.159 0.00 0.00 C+0 HETATM 57 O UNK 0 -0.703 -1.369 -2.037 0.00 0.00 O+0 HETATM 58 C UNK 0 -1.892 1.083 -4.684 0.00 0.00 C+0 HETATM 59 O UNK 0 -2.312 2.431 -4.377 0.00 0.00 O+0 HETATM 60 C UNK 0 -1.012 1.065 -5.952 0.00 0.00 C+0 HETATM 61 O UNK 0 -0.686 -0.283 -6.304 0.00 0.00 O+0 HETATM 62 C UNK 0 0.252 1.920 -5.739 0.00 0.00 C+0 HETATM 63 O UNK 0 -0.065 3.297 -6.022 0.00 0.00 O+0 HETATM 64 C UNK 0 2.521 1.142 0.507 0.00 0.00 C+0 HETATM 65 C UNK 0 3.591 1.617 1.510 0.00 0.00 C+0 HETATM 66 C UNK 0 1.535 2.335 0.348 0.00 0.00 C+0 HETATM 67 C UNK 0 1.733 -0.139 0.972 0.00 0.00 C+0 HETATM 68 C UNK 0 0.972 0.022 2.303 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.057 -1.097 2.501 0.00 0.00 C+0 HETATM 70 C UNK 0 0.504 -2.547 2.370 0.00 0.00 C+0 HETATM 71 C UNK 0 1.295 -2.788 3.697 0.00 0.00 C+0 HETATM 72 C UNK 0 -0.711 -3.635 2.153 0.00 0.00 C+0 HETATM 73 C UNK 0 -1.503 -3.297 0.845 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.731 -3.585 3.337 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.565 -4.869 3.527 0.00 0.00 C+0 HETATM 76 O UNK 0 -3.717 -4.797 2.697 0.00 0.00 O+0 HETATM 77 C UNK 0 -1.120 -6.250 1.916 0.00 0.00 C+0 HETATM 78 C UNK 0 -2.088 -6.434 0.755 0.00 0.00 C+0 HETATM 79 C UNK 0 -2.954 -7.715 0.939 0.00 0.00 C+0 HETATM 80 C UNK 0 -4.063 -7.710 -0.136 0.00 0.00 C+0 HETATM 81 C UNK 0 -2.093 -8.978 0.692 0.00 0.00 C+0 HETATM 82 H UNK 0 -5.026 -11.157 3.897 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.895 -11.025 2.329 0.00 0.00 H+0 HETATM 84 H UNK 0 -6.733 -10.668 3.853 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.438 -7.018 2.379 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.972 -8.342 3.596 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.816 -8.193 6.745 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.457 -8.254 7.885 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.961 -6.685 7.222 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.624 -5.668 5.106 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.074 -7.149 4.302 0.00 0.00 H+0 HETATM 92 H UNK 0 1.506 -6.159 1.077 0.00 0.00 H+0 HETATM 93 H UNK 0 0.538 -5.202 -0.027 0.00 0.00 H+0 HETATM 94 H UNK 0 2.646 -4.197 0.104 0.00 0.00 H+0 HETATM 95 H UNK 0 2.737 -4.315 1.839 0.00 0.00 H+0 HETATM 96 H UNK 0 0.824 -2.564 0.238 0.00 0.00 H+0 HETATM 97 H UNK 0 3.917 -2.609 2.243 0.00 0.00 H+0 HETATM 98 H UNK 0 3.458 -1.040 2.897 0.00 0.00 H+0 HETATM 99 H UNK 0 4.612 -1.163 1.599 0.00 0.00 H+0 HETATM 100 H UNK 0 3.852 -2.502 -0.504 0.00 0.00 H+0 HETATM 101 H UNK 0 2.398 -1.830 -1.224 0.00 0.00 H+0 HETATM 102 H UNK 0 4.329 -0.602 -1.955 0.00 0.00 H+0 HETATM 103 H UNK 0 4.889 -0.286 -0.348 0.00 0.00 H+0 HETATM 104 H UNK 0 2.302 0.733 -1.608 0.00 0.00 H+0 HETATM 105 H UNK 0 4.246 1.208 -3.196 0.00 0.00 H+0 HETATM 106 H UNK 0 5.900 4.881 -2.810 0.00 0.00 H+0 HETATM 107 H UNK 0 5.011 4.283 -1.412 0.00 0.00 H+0 HETATM 108 H UNK 0 4.045 5.936 -3.634 0.00 0.00 H+0 HETATM 109 H UNK 0 3.128 7.477 -2.257 0.00 0.00 H+0 HETATM 110 H UNK 0 4.936 8.739 -1.159 0.00 0.00 H+0 HETATM 111 H UNK 0 7.062 7.590 -0.846 0.00 0.00 H+0 HETATM 112 H UNK 0 6.831 8.677 0.538 0.00 0.00 H+0 HETATM 113 H UNK 0 6.153 5.917 0.453 0.00 0.00 H+0 HETATM 114 H UNK 0 4.210 7.644 1.633 0.00 0.00 H+0 HETATM 115 H UNK 0 3.761 9.861 1.963 0.00 0.00 H+0 HETATM 116 H UNK 0 2.443 9.235 -0.292 0.00 0.00 H+0 HETATM 117 H UNK 0 0.887 8.396 1.268 0.00 0.00 H+0 HETATM 118 H UNK 0 2.191 6.277 0.432 0.00 0.00 H+0 HETATM 119 H UNK 0 0.506 5.322 -0.326 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.492 3.779 -1.950 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.972 4.445 -3.507 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.837 5.687 -2.523 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.013 3.334 -2.893 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.983 4.521 0.183 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.181 5.036 -0.286 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.702 7.422 -0.779 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.102 6.901 1.431 0.00 0.00 H+0 HETATM 128 H UNK 0 3.533 3.931 -4.914 0.00 0.00 H+0 HETATM 129 H UNK 0 1.425 5.240 -3.609 0.00 0.00 H+0 HETATM 130 H UNK 0 1.984 2.885 -2.484 0.00 0.00 H+0 HETATM 131 H UNK 0 0.341 2.607 -3.681 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.282 1.141 -2.577 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.232 -1.587 -3.995 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.527 -1.020 -2.913 0.00 0.00 H+0 HETATM 135 H UNK 0 0.223 -1.135 -2.240 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.807 0.501 -4.839 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.294 2.935 -5.219 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.588 1.481 -6.787 0.00 0.00 H+0 HETATM 139 H UNK 0 0.086 -0.560 -5.774 0.00 0.00 H+0 HETATM 140 H UNK 0 1.035 1.618 -6.443 0.00 0.00 H+0 HETATM 141 H UNK 0 0.700 3.837 -5.713 0.00 0.00 H+0 HETATM 142 H UNK 0 4.451 0.950 1.566 0.00 0.00 H+0 HETATM 143 H UNK 0 3.180 1.723 2.519 0.00 0.00 H+0 HETATM 144 H UNK 0 3.987 2.601 1.228 0.00 0.00 H+0 HETATM 145 H UNK 0 1.136 2.672 1.310 0.00 0.00 H+0 HETATM 146 H UNK 0 2.028 3.205 -0.099 0.00 0.00 H+0 HETATM 147 H UNK 0 0.689 2.067 -0.296 0.00 0.00 H+0 HETATM 148 H UNK 0 0.943 -0.250 0.210 0.00 0.00 H+0 HETATM 149 H UNK 0 0.412 0.962 2.317 0.00 0.00 H+0 HETATM 150 H UNK 0 1.653 0.077 3.155 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.855 -0.901 1.784 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.526 -0.967 3.485 0.00 0.00 H+0 HETATM 153 H UNK 0 1.927 -1.939 3.963 0.00 0.00 H+0 HETATM 154 H UNK 0 1.959 -3.652 3.666 0.00 0.00 H+0 HETATM 155 H UNK 0 0.644 -2.911 4.564 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.544 -2.234 0.615 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.552 -3.592 0.907 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.082 -3.778 -0.041 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.396 -2.720 3.213 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.216 -3.420 4.284 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.938 -4.862 4.559 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.269 -4.061 3.017 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.498 -7.161 1.893 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.527 -6.496 -0.186 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.761 -5.586 0.642 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.634 -7.676 -1.144 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.718 -6.839 -0.024 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.690 -8.607 -0.071 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.559 -8.906 -0.263 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.348 -9.135 1.477 0.00 0.00 H+0 HETATM 171 H UNK 0 -2.710 -9.882 0.646 0.00 0.00 H+0 CONECT 1 2 82 83 84 CONECT 2 4 3 1 CONECT 3 2 CONECT 4 5 2 CONECT 5 6 79 4 85 CONECT 6 11 5 7 86 CONECT 7 6 8 CONECT 8 7 10 9 CONECT 9 8 87 88 89 CONECT 10 8 CONECT 11 75 77 6 12 CONECT 12 11 13 90 91 CONECT 13 12 14 CONECT 14 15 72 77 13 CONECT 15 14 16 92 93 CONECT 16 17 15 94 95 CONECT 17 18 70 16 96 CONECT 18 20 67 17 19 CONECT 19 18 97 98 99 CONECT 20 21 18 100 101 CONECT 21 22 20 102 103 CONECT 22 21 64 23 104 CONECT 23 22 24 CONECT 24 51 25 23 105 CONECT 25 26 24 CONECT 26 27 25 106 107 CONECT 27 49 26 28 108 CONECT 28 27 29 CONECT 29 38 30 28 109 CONECT 30 31 29 CONECT 31 34 30 32 110 CONECT 32 33 31 111 112 CONECT 33 32 113 CONECT 34 36 31 35 114 CONECT 35 34 115 CONECT 36 38 34 37 116 CONECT 37 36 117 CONECT 38 29 36 39 118 CONECT 39 38 40 CONECT 40 41 47 39 119 CONECT 41 42 40 CONECT 42 43 41 120 121 CONECT 43 45 42 44 122 CONECT 44 43 123 CONECT 45 47 43 46 124 CONECT 46 45 125 CONECT 47 45 48 40 126 CONECT 48 47 127 CONECT 49 51 27 50 128 CONECT 50 49 129 CONECT 51 52 24 49 130 CONECT 52 51 53 CONECT 53 62 54 52 131 CONECT 54 55 53 CONECT 55 58 54 56 132 CONECT 56 57 55 133 134 CONECT 57 56 135 CONECT 58 60 55 59 136 CONECT 59 58 137 CONECT 60 62 58 61 138 CONECT 61 60 139 CONECT 62 53 60 63 140 CONECT 63 62 141 CONECT 64 22 67 65 66 CONECT 65 64 142 143 144 CONECT 66 64 145 146 147 CONECT 67 64 18 68 148 CONECT 68 67 69 149 150 CONECT 69 68 70 151 152 CONECT 70 69 17 72 71 CONECT 71 70 153 154 155 CONECT 72 70 14 74 73 CONECT 73 72 156 157 158 CONECT 74 72 75 159 160 CONECT 75 74 11 76 161 CONECT 76 75 162 CONECT 77 14 11 78 163 CONECT 78 77 79 164 165 CONECT 79 5 78 80 81 CONECT 80 79 166 167 168 CONECT 81 79 169 170 171 CONECT 82 1 CONECT 83 1 CONECT 84 1 CONECT 85 5 CONECT 86 6 CONECT 87 9 CONECT 88 9 CONECT 89 9 CONECT 90 12 CONECT 91 12 CONECT 92 15 CONECT 93 15 CONECT 94 16 CONECT 95 16 CONECT 96 17 CONECT 97 19 CONECT 98 19 CONECT 99 19 CONECT 100 20 CONECT 101 20 CONECT 102 21 CONECT 103 21 CONECT 104 22 CONECT 105 24 CONECT 106 26 CONECT 107 26 CONECT 108 27 CONECT 109 29 CONECT 110 31 CONECT 111 32 CONECT 112 32 CONECT 113 33 CONECT 114 34 CONECT 115 35 CONECT 116 36 CONECT 117 37 CONECT 118 38 CONECT 119 40 CONECT 120 42 CONECT 121 42 CONECT 122 43 CONECT 123 44 CONECT 124 45 CONECT 125 46 CONECT 126 47 CONECT 127 48 CONECT 128 49 CONECT 129 50 CONECT 130 51 CONECT 131 53 CONECT 132 55 CONECT 133 56 CONECT 134 56 CONECT 135 57 CONECT 136 58 CONECT 137 59 CONECT 138 60 CONECT 139 61 CONECT 140 62 CONECT 141 63 CONECT 142 65 CONECT 143 65 CONECT 144 65 CONECT 145 66 CONECT 146 66 CONECT 147 66 CONECT 148 67 CONECT 149 68 CONECT 150 68 CONECT 151 69 CONECT 152 69 CONECT 153 71 CONECT 154 71 CONECT 155 71 CONECT 156 73 CONECT 157 73 CONECT 158 73 CONECT 159 74 CONECT 160 74 CONECT 161 75 CONECT 162 76 CONECT 163 77 CONECT 164 78 CONECT 165 78 CONECT 166 80 CONECT 167 80 CONECT 168 80 CONECT 169 81 CONECT 170 81 CONECT 171 81 MASTER 0 0 0 0 0 0 0 0 171 0 360 0 END SMILES for NP0036261 (clethroidoside F)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@]46OC([H])([H])[C@]7([C@@]4([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]7([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]56C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0036261 (clethroidoside F)InChI=1S/C56H90O25/c1-23(59)74-44-45(75-24(2)60)55-22-73-56(31(55)16-50(44,3)4)15-11-30-52(7)13-12-33(51(5,6)29(52)10-14-53(30,8)54(56,9)17-32(55)62)79-48-42(81-47-41(70)38(67)35(64)26(18-57)76-47)37(66)28(21-72-48)78-49-43(39(68)36(65)27(19-58)77-49)80-46-40(69)34(63)25(61)20-71-46/h25-49,57-58,61-70H,10-22H2,1-9H3/t25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48+,49+,52+,53-,54+,55+,56+/m1/s1 3D Structure for NP0036261 (clethroidoside F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H90O25 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1163.3110 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1162.57712 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R)-21-(acetyloxy)-10-{[(2S,3R,4S,5S)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-22-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R)-21-(acetyloxy)-10-{[(2S,3R,4S,5S)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-22-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@]46OC([H])([H])[C@]7([C@@]4([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]7([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]56C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([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/C56H90O25/c1-23(59)74-44-45(75-24(2)60)55-22-73-56(31(55)16-50(44,3)4)15-11-30-52(7)13-12-33(51(5,6)29(52)10-14-53(30,8)54(56,9)17-32(55)62)79-48-42(81-47-41(70)38(67)35(64)26(18-57)76-47)37(66)28(21-72-48)78-49-43(39(68)36(65)27(19-58)77-49)80-46-40(69)34(63)25(61)20-71-46/h25-49,57-58,61-70H,10-22H2,1-9H3/t25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48+,49+,52+,53-,54+,55+,56+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HHORBZPRWXKSQO-LKWZKNPLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 28431778 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 69606 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
