Showing NP-Card for Ganoleuconin N (NP0014607)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:43:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:17:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014607 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ganoleuconin N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ganoleuconin N is found in Ganoderma leucocontextum. Based on a literature review very few articles have been published on (2R,3S,6R)-1,2-dihydroxy-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),9-dien-14-yl]heptan-3-yl (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0014607 (Ganoleuconin N)
Mrv1652307042107083D
132136 0 0 0 0 999 V2000
12.1005 1.2612 4.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6890 2.6622 4.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5559 3.7803 4.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6165 2.9108 3.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6991 1.8545 3.1412 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6845 1.9943 1.6488 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7928 1.0360 0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6982 1.0976 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0670 0.1193 1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1789 -0.8178 0.8033 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7483 -0.6561 1.2188 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7801 -1.4738 0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2067 -2.2862 -0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3742 -3.1813 -1.2853 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2330 -2.7313 -2.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7274 -1.5123 -3.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5864 -1.0789 -4.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0853 0.1528 -4.7253 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9415 -1.8629 -5.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4468 -3.0914 -4.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5963 -3.5155 -3.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0770 -4.7579 -3.2949 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3692 -1.2658 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0356 -0.5176 1.6702 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 -1.7782 -0.0111 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9450 -1.5298 0.2286 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5035 -0.5207 -0.7639 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8586 -0.0036 -0.7768 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3723 0.6579 0.4419 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4522 1.8492 0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6942 1.3465 0.3412 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6765 2.5082 -0.6556 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1704 2.8534 -0.7697 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8575 1.8705 0.1390 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7599 2.4353 1.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2372 1.5483 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1504 2.4708 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5760 2.2359 -0.5636 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9388 0.8163 -0.1842 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3542 0.4402 -0.4190 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8247 -0.4273 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2297 1.6683 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5488 -0.3850 -1.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4524 -0.1474 -2.3929 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6243 -1.5123 -1.9179 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3852 -1.4878 -1.0301 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9514 -0.0745 -0.9396 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8056 0.4477 -2.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6286 0.1486 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8234 -0.8029 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4892 -0.4271 0.7671 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9014 0.6696 -0.0652 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0369 0.2743 -1.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1742 -2.7508 0.4342 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4031 -3.8685 -0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1870 -2.5575 0.6190 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6419 -3.3339 1.7954 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3412 -2.3888 2.7944 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4980 0.7639 3.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2234 0.6965 5.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8830 1.3026 5.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2743 4.1236 5.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4204 4.6447 4.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6099 3.4343 4.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3721 3.9563 3.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9932 0.8604 3.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6748 2.0574 3.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7053 1.8779 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3514 3.0351 1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2133 2.0144 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6268 1.2310 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1746 0.2494 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1383 0.0773 2.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4888 -1.8468 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3392 -0.6802 -0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4520 0.4199 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6156 -0.9011 2.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2908 -2.3402 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3798 -3.4037 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9520 -4.2028 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2442 -0.8425 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0219 0.2327 -5.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8437 -1.4868 -6.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9530 -3.6763 -5.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1527 -5.1141 -2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9623 -0.9588 1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3133 0.2595 -0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6350 -1.0190 -1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5513 -0.8032 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8936 0.7686 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3791 0.0010 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2057 2.4721 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4843 1.4807 1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9396 2.4866 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8422 1.8333 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2656 2.2711 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1357 3.3508 -0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5091 2.8554 -1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3162 3.8915 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7812 2.8722 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5707 1.7271 2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0998 3.3482 1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8349 3.5120 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1515 2.9159 0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8805 2.4948 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6680 0.7016 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1750 -1.4329 0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6666 0.0425 1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0195 -0.6154 1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2545 2.0565 0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8451 2.4918 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2688 1.3806 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1749 -2.4675 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3445 -1.3964 -2.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6240 -2.0706 -1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6588 -1.9579 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3904 -0.3247 -3.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7644 0.7562 -2.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1524 1.3410 -2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1105 -1.8200 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8569 -1.3261 0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6057 -0.2073 1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2844 -0.8103 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9152 0.7924 -1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1918 0.5760 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4672 -4.5752 -0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4256 -3.5538 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2910 -4.4676 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5688 -3.4360 0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1345 -4.2798 2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7451 -3.4027 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8290 -2.6028 3.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 3 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
12 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 1 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 1 0 0 0
40 42 1 0 0 0 0
40 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 6 0 0 0
47 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 6 0 0 0
26 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 1 0 0 0
54 57 1 0 0 0 0
57 58 1 0 0 0 0
21 15 1 0 0 0 0
52 31 1 0 0 0 0
52 34 1 0 0 0 0
49 36 1 0 0 0 0
47 39 1 0 0 0 0
1 59 1 0 0 0 0
1 60 1 0 0 0 0
1 61 1 0 0 0 0
3 62 1 0 0 0 0
3 63 1 0 0 0 0
3 64 1 0 0 0 0
4 65 1 0 0 0 0
5 66 1 0 0 0 0
5 67 1 0 0 0 0
6 68 1 0 0 0 0
6 69 1 0 0 0 0
8 70 1 0 0 0 0
8 71 1 0 0 0 0
8 72 1 0 0 0 0
9 73 1 0 0 0 0
10 74 1 0 0 0 0
10 75 1 0 0 0 0
11 76 1 0 0 0 0
11 77 1 0 0 0 0
13 78 1 0 0 0 0
14 79 1 0 0 0 0
14 80 1 0 0 0 0
16 81 1 0 0 0 0
18 82 1 0 0 0 0
19 83 1 0 0 0 0
20 84 1 0 0 0 0
22 85 1 0 0 0 0
26 86 1 1 0 0 0
27 87 1 0 0 0 0
27 88 1 0 0 0 0
28 89 1 0 0 0 0
28 90 1 0 0 0 0
29 91 1 1 0 0 0
30 92 1 0 0 0 0
30 93 1 0 0 0 0
30 94 1 0 0 0 0
31 95 1 1 0 0 0
32 96 1 0 0 0 0
32 97 1 0 0 0 0
33 98 1 0 0 0 0
33 99 1 0 0 0 0
35100 1 0 0 0 0
35101 1 0 0 0 0
35102 1 0 0 0 0
37103 1 0 0 0 0
38104 1 0 0 0 0
38105 1 0 0 0 0
39106 1 1 0 0 0
41107 1 0 0 0 0
41108 1 0 0 0 0
41109 1 0 0 0 0
42110 1 0 0 0 0
42111 1 0 0 0 0
42112 1 0 0 0 0
45113 1 0 0 0 0
45114 1 0 0 0 0
46115 1 0 0 0 0
46116 1 0 0 0 0
48117 1 0 0 0 0
48118 1 0 0 0 0
48119 1 0 0 0 0
50120 1 0 0 0 0
51121 1 0 0 0 0
51122 1 0 0 0 0
53123 1 0 0 0 0
53124 1 0 0 0 0
53125 1 0 0 0 0
55126 1 0 0 0 0
55127 1 0 0 0 0
55128 1 0 0 0 0
56129 1 0 0 0 0
57130 1 0 0 0 0
57131 1 0 0 0 0
58132 1 0 0 0 0
M END
3D MOL for NP0014607 (Ganoleuconin N)
RDKit 3D
132136 0 0 0 0 0 0 0 0999 V2000
12.1005 1.2612 4.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6890 2.6622 4.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5559 3.7803 4.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6165 2.9108 3.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6991 1.8545 3.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6845 1.9943 1.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7928 1.0360 0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6982 1.0976 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0670 0.1193 1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1789 -0.8178 0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7483 -0.6561 1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7801 -1.4738 0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2067 -2.2862 -0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3742 -3.1813 -1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2330 -2.7313 -2.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7274 -1.5123 -3.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5864 -1.0789 -4.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0853 0.1528 -4.7253 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9415 -1.8629 -5.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4468 -3.0914 -4.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5963 -3.5155 -3.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0770 -4.7579 -3.2949 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3692 -1.2658 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0356 -0.5176 1.6702 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 -1.7782 -0.0111 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9450 -1.5298 0.2286 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5035 -0.5207 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8586 -0.0036 -0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3723 0.6579 0.4419 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4522 1.8492 0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6942 1.3465 0.3412 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6765 2.5082 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1704 2.8534 -0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8575 1.8705 0.1390 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7599 2.4353 1.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2372 1.5483 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1504 2.4708 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5760 2.2359 -0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9388 0.8163 -0.1842 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3542 0.4402 -0.4190 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8247 -0.4273 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2297 1.6683 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5488 -0.3850 -1.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4524 -0.1474 -2.3929 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6243 -1.5123 -1.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3852 -1.4878 -1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9514 -0.0745 -0.9396 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8056 0.4477 -2.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6286 0.1486 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8234 -0.8029 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4892 -0.4271 0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9014 0.6696 -0.0652 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0369 0.2743 -1.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1742 -2.7508 0.4342 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4031 -3.8685 -0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1870 -2.5575 0.6190 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6419 -3.3339 1.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3412 -2.3888 2.7944 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4980 0.7639 3.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2234 0.6965 5.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8830 1.3026 5.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2743 4.1236 5.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4204 4.6447 4.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6099 3.4343 4.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3721 3.9563 3.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9932 0.8604 3.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6748 2.0574 3.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7053 1.8779 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3514 3.0351 1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2133 2.0144 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6268 1.2310 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1746 0.2494 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1383 0.0773 2.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4888 -1.8468 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3392 -0.6802 -0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4520 0.4199 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6156 -0.9011 2.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2908 -2.3402 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3798 -3.4037 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9520 -4.2028 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2442 -0.8425 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0219 0.2327 -5.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8437 -1.4868 -6.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9530 -3.6763 -5.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1527 -5.1141 -2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9623 -0.9588 1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3133 0.2595 -0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6350 -1.0190 -1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5513 -0.8032 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8936 0.7686 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3791 0.0010 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2057 2.4721 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4843 1.4807 1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9396 2.4866 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8422 1.8333 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2656 2.2711 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1357 3.3508 -0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5091 2.8554 -1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3162 3.8915 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7812 2.8722 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5707 1.7271 2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0998 3.3482 1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8349 3.5120 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1515 2.9159 0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8805 2.4948 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6680 0.7016 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1750 -1.4329 0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6666 0.0425 1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0195 -0.6154 1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2545 2.0565 0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8451 2.4918 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2688 1.3806 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1749 -2.4675 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3445 -1.3964 -2.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6240 -2.0706 -1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6588 -1.9579 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3904 -0.3247 -3.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7644 0.7562 -2.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1524 1.3410 -2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1105 -1.8200 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8569 -1.3261 0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6057 -0.2073 1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2844 -0.8103 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9152 0.7924 -1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1918 0.5760 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4672 -4.5752 -0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4256 -3.5538 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2910 -4.4676 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5688 -3.4360 0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1345 -4.2798 2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7451 -3.4027 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8290 -2.6028 3.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 3
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 2 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
17 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
12 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 1
34 36 1 0
36 37 2 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 1
40 42 1 0
40 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 1 6
47 49 1 0
49 50 2 0
50 51 1 0
51 52 1 0
52 53 1 6
26 54 1 0
54 55 1 0
54 56 1 1
54 57 1 0
57 58 1 0
21 15 1 0
52 31 1 0
52 34 1 0
49 36 1 0
47 39 1 0
1 59 1 0
1 60 1 0
1 61 1 0
3 62 1 0
3 63 1 0
3 64 1 0
4 65 1 0
5 66 1 0
5 67 1 0
6 68 1 0
6 69 1 0
8 70 1 0
8 71 1 0
8 72 1 0
9 73 1 0
10 74 1 0
10 75 1 0
11 76 1 0
11 77 1 0
13 78 1 0
14 79 1 0
14 80 1 0
16 81 1 0
18 82 1 0
19 83 1 0
20 84 1 0
22 85 1 0
26 86 1 1
27 87 1 0
27 88 1 0
28 89 1 0
28 90 1 0
29 91 1 1
30 92 1 0
30 93 1 0
30 94 1 0
31 95 1 1
32 96 1 0
32 97 1 0
33 98 1 0
33 99 1 0
35100 1 0
35101 1 0
35102 1 0
37103 1 0
38104 1 0
38105 1 0
39106 1 1
41107 1 0
41108 1 0
41109 1 0
42110 1 0
42111 1 0
42112 1 0
45113 1 0
45114 1 0
46115 1 0
46116 1 0
48117 1 0
48118 1 0
48119 1 0
50120 1 0
51121 1 0
51122 1 0
53123 1 0
53124 1 0
53125 1 0
55126 1 0
55127 1 0
55128 1 0
56129 1 0
57130 1 0
57131 1 0
58132 1 0
M END
3D SDF for NP0014607 (Ganoleuconin N)
Mrv1652307042107083D
132136 0 0 0 0 999 V2000
12.1005 1.2612 4.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6890 2.6622 4.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5559 3.7803 4.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6165 2.9108 3.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6991 1.8545 3.1412 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6845 1.9943 1.6488 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7928 1.0360 0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6982 1.0976 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0670 0.1193 1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1789 -0.8178 0.8033 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7483 -0.6561 1.2188 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7801 -1.4738 0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2067 -2.2862 -0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3742 -3.1813 -1.2853 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2330 -2.7313 -2.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7274 -1.5123 -3.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5864 -1.0789 -4.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0853 0.1528 -4.7253 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9415 -1.8629 -5.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4468 -3.0914 -4.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5963 -3.5155 -3.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0770 -4.7579 -3.2949 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3692 -1.2658 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0356 -0.5176 1.6702 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 -1.7782 -0.0111 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9450 -1.5298 0.2286 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5035 -0.5207 -0.7639 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8586 -0.0036 -0.7768 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3723 0.6579 0.4419 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4522 1.8492 0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6942 1.3465 0.3412 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6765 2.5082 -0.6556 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1704 2.8534 -0.7697 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8575 1.8705 0.1390 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7599 2.4353 1.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2372 1.5483 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1504 2.4708 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5760 2.2359 -0.5636 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9388 0.8163 -0.1842 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3542 0.4402 -0.4190 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8247 -0.4273 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2297 1.6683 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5488 -0.3850 -1.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4524 -0.1474 -2.3929 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6243 -1.5123 -1.9179 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3852 -1.4878 -1.0301 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9514 -0.0745 -0.9396 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8056 0.4477 -2.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6286 0.1486 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8234 -0.8029 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4892 -0.4271 0.7671 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9014 0.6696 -0.0652 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0369 0.2743 -1.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1742 -2.7508 0.4342 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4031 -3.8685 -0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1870 -2.5575 0.6190 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6419 -3.3339 1.7954 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3412 -2.3888 2.7944 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4980 0.7639 3.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2234 0.6965 5.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8830 1.3026 5.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2743 4.1236 5.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4204 4.6447 4.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6099 3.4343 4.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3721 3.9563 3.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9932 0.8604 3.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6748 2.0574 3.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7053 1.8779 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3514 3.0351 1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2133 2.0144 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6268 1.2310 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1746 0.2494 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1383 0.0773 2.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4888 -1.8468 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3392 -0.6802 -0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4520 0.4199 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6156 -0.9011 2.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2908 -2.3402 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3798 -3.4037 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9520 -4.2028 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2442 -0.8425 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0219 0.2327 -5.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8437 -1.4868 -6.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9530 -3.6763 -5.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1527 -5.1141 -2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9623 -0.9588 1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3133 0.2595 -0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6350 -1.0190 -1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5513 -0.8032 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8936 0.7686 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3791 0.0010 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2057 2.4721 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4843 1.4807 1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9396 2.4866 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8422 1.8333 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2656 2.2711 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1357 3.3508 -0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5091 2.8554 -1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3162 3.8915 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7812 2.8722 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5707 1.7271 2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0998 3.3482 1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8349 3.5120 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1515 2.9159 0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8805 2.4948 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6680 0.7016 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1750 -1.4329 0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6666 0.0425 1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0195 -0.6154 1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2545 2.0565 0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8451 2.4918 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2688 1.3806 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1749 -2.4675 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3445 -1.3964 -2.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6240 -2.0706 -1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6588 -1.9579 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3904 -0.3247 -3.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7644 0.7562 -2.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1524 1.3410 -2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1105 -1.8200 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8569 -1.3261 0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6057 -0.2073 1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2844 -0.8103 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9152 0.7924 -1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1918 0.5760 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4672 -4.5752 -0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4256 -3.5538 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2910 -4.4676 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5688 -3.4360 0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1345 -4.2798 2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7451 -3.4027 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8290 -2.6028 3.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 3 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
12 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 1 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 1 0 0 0
40 42 1 0 0 0 0
40 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 6 0 0 0
47 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 6 0 0 0
26 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 1 0 0 0
54 57 1 0 0 0 0
57 58 1 0 0 0 0
21 15 1 0 0 0 0
52 31 1 0 0 0 0
52 34 1 0 0 0 0
49 36 1 0 0 0 0
47 39 1 0 0 0 0
1 59 1 0 0 0 0
1 60 1 0 0 0 0
1 61 1 0 0 0 0
3 62 1 0 0 0 0
3 63 1 0 0 0 0
3 64 1 0 0 0 0
4 65 1 0 0 0 0
5 66 1 0 0 0 0
5 67 1 0 0 0 0
6 68 1 0 0 0 0
6 69 1 0 0 0 0
8 70 1 0 0 0 0
8 71 1 0 0 0 0
8 72 1 0 0 0 0
9 73 1 0 0 0 0
10 74 1 0 0 0 0
10 75 1 0 0 0 0
11 76 1 0 0 0 0
11 77 1 0 0 0 0
13 78 1 0 0 0 0
14 79 1 0 0 0 0
14 80 1 0 0 0 0
16 81 1 0 0 0 0
18 82 1 0 0 0 0
19 83 1 0 0 0 0
20 84 1 0 0 0 0
22 85 1 0 0 0 0
26 86 1 1 0 0 0
27 87 1 0 0 0 0
27 88 1 0 0 0 0
28 89 1 0 0 0 0
28 90 1 0 0 0 0
29 91 1 1 0 0 0
30 92 1 0 0 0 0
30 93 1 0 0 0 0
30 94 1 0 0 0 0
31 95 1 1 0 0 0
32 96 1 0 0 0 0
32 97 1 0 0 0 0
33 98 1 0 0 0 0
33 99 1 0 0 0 0
35100 1 0 0 0 0
35101 1 0 0 0 0
35102 1 0 0 0 0
37103 1 0 0 0 0
38104 1 0 0 0 0
38105 1 0 0 0 0
39106 1 1 0 0 0
41107 1 0 0 0 0
41108 1 0 0 0 0
41109 1 0 0 0 0
42110 1 0 0 0 0
42111 1 0 0 0 0
42112 1 0 0 0 0
45113 1 0 0 0 0
45114 1 0 0 0 0
46115 1 0 0 0 0
46116 1 0 0 0 0
48117 1 0 0 0 0
48118 1 0 0 0 0
48119 1 0 0 0 0
50120 1 0 0 0 0
51121 1 0 0 0 0
51122 1 0 0 0 0
53123 1 0 0 0 0
53124 1 0 0 0 0
53125 1 0 0 0 0
55126 1 0 0 0 0
55127 1 0 0 0 0
55128 1 0 0 0 0
56129 1 0 0 0 0
57130 1 0 0 0 0
57131 1 0 0 0 0
58132 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014607
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(O[H])C(=C1[H])C([H])([H])C(\[H])=C(/C(=O)O[C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@@]4(C3=C([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H74O7/c1-33(2)13-11-14-34(3)15-12-16-36(18-19-37-31-38(53)20-22-42(37)54)46(56)58-45(51(10,57)32-52)24-17-35(4)39-25-29-50(9)41-21-23-43-47(5,6)44(55)27-28-48(43,7)40(41)26-30-49(39,50)8/h13,15,18,20-22,26,31,35,39,43,45,52-54,57H,11-12,14,16-17,19,23-25,27-30,32H2,1-10H3/b34-15+,36-18-/t35-,39-,43+,45+,48-,49-,50+,51-/m1/s1
> <INCHI_KEY>
XTKNDUKCUUVUEV-WYQVCHQDSA-N
> <FORMULA>
C51H74O7
> <MOLECULAR_WEIGHT>
799.146
> <EXACT_MASS>
798.543454723
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
132
> <JCHEM_AVERAGE_POLARIZABILITY>
93.34473692461557
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,6R)-1,2-dihydroxy-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]heptan-3-yl (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate
> <ALOGPS_LOGP>
8.62
> <JCHEM_LOGP>
11.22453757166667
> <ALOGPS_LOGS>
-6.21
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.410884826909056
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.533168123163831
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1035540110914415
> <JCHEM_POLAR_SURFACE_AREA>
124.28999999999999
> <JCHEM_REFRACTIVITY>
238.8231000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.97e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,6R)-1,2-dihydroxy-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]heptan-3-yl (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014607 (Ganoleuconin N)
RDKit 3D
132136 0 0 0 0 0 0 0 0999 V2000
12.1005 1.2612 4.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6890 2.6622 4.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5559 3.7803 4.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6165 2.9108 3.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6991 1.8545 3.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6845 1.9943 1.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7928 1.0360 0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6982 1.0976 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0670 0.1193 1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1789 -0.8178 0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7483 -0.6561 1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7801 -1.4738 0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2067 -2.2862 -0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3742 -3.1813 -1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2330 -2.7313 -2.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7274 -1.5123 -3.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5864 -1.0789 -4.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0853 0.1528 -4.7253 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9415 -1.8629 -5.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4468 -3.0914 -4.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5963 -3.5155 -3.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0770 -4.7579 -3.2949 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3692 -1.2658 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0356 -0.5176 1.6702 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 -1.7782 -0.0111 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9450 -1.5298 0.2286 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5035 -0.5207 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8586 -0.0036 -0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3723 0.6579 0.4419 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4522 1.8492 0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6942 1.3465 0.3412 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6765 2.5082 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1704 2.8534 -0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8575 1.8705 0.1390 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7599 2.4353 1.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2372 1.5483 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1504 2.4708 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5760 2.2359 -0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9388 0.8163 -0.1842 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3542 0.4402 -0.4190 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8247 -0.4273 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2297 1.6683 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5488 -0.3850 -1.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4524 -0.1474 -2.3929 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6243 -1.5123 -1.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3852 -1.4878 -1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9514 -0.0745 -0.9396 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8056 0.4477 -2.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6286 0.1486 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8234 -0.8029 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4892 -0.4271 0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9014 0.6696 -0.0652 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0369 0.2743 -1.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1742 -2.7508 0.4342 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4031 -3.8685 -0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1870 -2.5575 0.6190 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6419 -3.3339 1.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3412 -2.3888 2.7944 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4980 0.7639 3.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2234 0.6965 5.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8830 1.3026 5.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2743 4.1236 5.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4204 4.6447 4.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6099 3.4343 4.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3721 3.9563 3.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9932 0.8604 3.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6748 2.0574 3.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7053 1.8779 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3514 3.0351 1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2133 2.0144 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6268 1.2310 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1746 0.2494 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1383 0.0773 2.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4888 -1.8468 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3392 -0.6802 -0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4520 0.4199 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6156 -0.9011 2.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2908 -2.3402 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3798 -3.4037 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9520 -4.2028 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2442 -0.8425 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0219 0.2327 -5.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8437 -1.4868 -6.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9530 -3.6763 -5.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1527 -5.1141 -2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9623 -0.9588 1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3133 0.2595 -0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6350 -1.0190 -1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5513 -0.8032 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8936 0.7686 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3791 0.0010 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2057 2.4721 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4843 1.4807 1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9396 2.4866 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8422 1.8333 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2656 2.2711 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1357 3.3508 -0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5091 2.8554 -1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3162 3.8915 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7812 2.8722 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5707 1.7271 2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0998 3.3482 1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8349 3.5120 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1515 2.9159 0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8805 2.4948 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6680 0.7016 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1750 -1.4329 0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6666 0.0425 1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0195 -0.6154 1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2545 2.0565 0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8451 2.4918 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2688 1.3806 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1749 -2.4675 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3445 -1.3964 -2.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6240 -2.0706 -1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6588 -1.9579 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3904 -0.3247 -3.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7644 0.7562 -2.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1524 1.3410 -2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1105 -1.8200 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8569 -1.3261 0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6057 -0.2073 1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2844 -0.8103 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9152 0.7924 -1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1918 0.5760 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4672 -4.5752 -0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4256 -3.5538 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2910 -4.4676 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5688 -3.4360 0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1345 -4.2798 2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7451 -3.4027 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8290 -2.6028 3.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 3
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 2 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
17 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
12 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 1
34 36 1 0
36 37 2 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 1
40 42 1 0
40 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 1 6
47 49 1 0
49 50 2 0
50 51 1 0
51 52 1 0
52 53 1 6
26 54 1 0
54 55 1 0
54 56 1 1
54 57 1 0
57 58 1 0
21 15 1 0
52 31 1 0
52 34 1 0
49 36 1 0
47 39 1 0
1 59 1 0
1 60 1 0
1 61 1 0
3 62 1 0
3 63 1 0
3 64 1 0
4 65 1 0
5 66 1 0
5 67 1 0
6 68 1 0
6 69 1 0
8 70 1 0
8 71 1 0
8 72 1 0
9 73 1 0
10 74 1 0
10 75 1 0
11 76 1 0
11 77 1 0
13 78 1 0
14 79 1 0
14 80 1 0
16 81 1 0
18 82 1 0
19 83 1 0
20 84 1 0
22 85 1 0
26 86 1 1
27 87 1 0
27 88 1 0
28 89 1 0
28 90 1 0
29 91 1 1
30 92 1 0
30 93 1 0
30 94 1 0
31 95 1 1
32 96 1 0
32 97 1 0
33 98 1 0
33 99 1 0
35100 1 0
35101 1 0
35102 1 0
37103 1 0
38104 1 0
38105 1 0
39106 1 1
41107 1 0
41108 1 0
41109 1 0
42110 1 0
42111 1 0
42112 1 0
45113 1 0
45114 1 0
46115 1 0
46116 1 0
48117 1 0
48118 1 0
48119 1 0
50120 1 0
51121 1 0
51122 1 0
53123 1 0
53124 1 0
53125 1 0
55126 1 0
55127 1 0
55128 1 0
56129 1 0
57130 1 0
57131 1 0
58132 1 0
M END
PDB for NP0014607 (Ganoleuconin N)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 12.101 1.261 4.692 0.00 0.00 C+0 HETATM 2 C UNK 0 11.689 2.662 4.352 0.00 0.00 C+0 HETATM 3 C UNK 0 12.556 3.780 4.838 0.00 0.00 C+0 HETATM 4 C UNK 0 10.617 2.911 3.659 0.00 0.00 C+0 HETATM 5 C UNK 0 9.699 1.855 3.141 0.00 0.00 C+0 HETATM 6 C UNK 0 9.684 1.994 1.649 0.00 0.00 C+0 HETATM 7 C UNK 0 8.793 1.036 0.952 0.00 0.00 C+0 HETATM 8 C UNK 0 8.698 1.098 -0.536 0.00 0.00 C+0 HETATM 9 C UNK 0 8.067 0.119 1.597 0.00 0.00 C+0 HETATM 10 C UNK 0 7.179 -0.818 0.803 0.00 0.00 C+0 HETATM 11 C UNK 0 5.748 -0.656 1.219 0.00 0.00 C+0 HETATM 12 C UNK 0 4.780 -1.474 0.482 0.00 0.00 C+0 HETATM 13 C UNK 0 5.207 -2.286 -0.461 0.00 0.00 C+0 HETATM 14 C UNK 0 4.374 -3.181 -1.285 0.00 0.00 C+0 HETATM 15 C UNK 0 4.233 -2.731 -2.688 0.00 0.00 C+0 HETATM 16 C UNK 0 4.727 -1.512 -3.062 0.00 0.00 C+0 HETATM 17 C UNK 0 4.586 -1.079 -4.357 0.00 0.00 C+0 HETATM 18 O UNK 0 5.085 0.153 -4.725 0.00 0.00 O+0 HETATM 19 C UNK 0 3.942 -1.863 -5.316 0.00 0.00 C+0 HETATM 20 C UNK 0 3.447 -3.091 -4.926 0.00 0.00 C+0 HETATM 21 C UNK 0 3.596 -3.515 -3.617 0.00 0.00 C+0 HETATM 22 O UNK 0 3.077 -4.758 -3.295 0.00 0.00 O+0 HETATM 23 C UNK 0 3.369 -1.266 0.709 0.00 0.00 C+0 HETATM 24 O UNK 0 3.036 -0.518 1.670 0.00 0.00 O+0 HETATM 25 O UNK 0 2.339 -1.778 -0.011 0.00 0.00 O+0 HETATM 26 C UNK 0 0.945 -1.530 0.229 0.00 0.00 C+0 HETATM 27 C UNK 0 0.503 -0.521 -0.764 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.859 -0.004 -0.777 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.372 0.658 0.442 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.452 1.849 0.840 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.694 1.347 0.341 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.676 2.508 -0.656 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.170 2.853 -0.770 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.857 1.871 0.139 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.760 2.435 1.536 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.237 1.548 -0.150 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.150 2.471 -0.272 0.00 0.00 C+0 HETATM 38 C UNK 0 -8.576 2.236 -0.564 0.00 0.00 C+0 HETATM 39 C UNK 0 -8.939 0.816 -0.184 0.00 0.00 C+0 HETATM 40 C UNK 0 -10.354 0.440 -0.419 0.00 0.00 C+0 HETATM 41 C UNK 0 -10.825 -0.427 0.756 0.00 0.00 C+0 HETATM 42 C UNK 0 -11.230 1.668 -0.431 0.00 0.00 C+0 HETATM 43 C UNK 0 -10.549 -0.385 -1.633 0.00 0.00 C+0 HETATM 44 O UNK 0 -11.452 -0.147 -2.393 0.00 0.00 O+0 HETATM 45 C UNK 0 -9.624 -1.512 -1.918 0.00 0.00 C+0 HETATM 46 C UNK 0 -8.385 -1.488 -1.030 0.00 0.00 C+0 HETATM 47 C UNK 0 -7.951 -0.075 -0.940 0.00 0.00 C+0 HETATM 48 C UNK 0 -7.806 0.448 -2.372 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.629 0.149 -0.290 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.823 -0.803 0.137 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.489 -0.427 0.767 0.00 0.00 C+0 HETATM 52 C UNK 0 -3.901 0.670 -0.065 0.00 0.00 C+0 HETATM 53 C UNK 0 -4.037 0.274 -1.509 0.00 0.00 C+0 HETATM 54 C UNK 0 0.174 -2.751 0.434 0.00 0.00 C+0 HETATM 55 C UNK 0 0.403 -3.869 -0.541 0.00 0.00 C+0 HETATM 56 O UNK 0 -1.187 -2.558 0.619 0.00 0.00 O+0 HETATM 57 C UNK 0 0.642 -3.334 1.795 0.00 0.00 C+0 HETATM 58 O UNK 0 0.341 -2.389 2.794 0.00 0.00 O+0 HETATM 59 H UNK 0 12.498 0.764 3.772 0.00 0.00 H+0 HETATM 60 H UNK 0 11.223 0.697 5.091 0.00 0.00 H+0 HETATM 61 H UNK 0 12.883 1.303 5.466 0.00 0.00 H+0 HETATM 62 H UNK 0 12.274 4.124 5.846 0.00 0.00 H+0 HETATM 63 H UNK 0 12.420 4.645 4.145 0.00 0.00 H+0 HETATM 64 H UNK 0 13.610 3.434 4.811 0.00 0.00 H+0 HETATM 65 H UNK 0 10.372 3.956 3.441 0.00 0.00 H+0 HETATM 66 H UNK 0 9.993 0.860 3.501 0.00 0.00 H+0 HETATM 67 H UNK 0 8.675 2.057 3.573 0.00 0.00 H+0 HETATM 68 H UNK 0 10.705 1.878 1.206 0.00 0.00 H+0 HETATM 69 H UNK 0 9.351 3.035 1.426 0.00 0.00 H+0 HETATM 70 H UNK 0 9.213 2.014 -0.882 0.00 0.00 H+0 HETATM 71 H UNK 0 7.627 1.231 -0.853 0.00 0.00 H+0 HETATM 72 H UNK 0 9.175 0.249 -1.037 0.00 0.00 H+0 HETATM 73 H UNK 0 8.138 0.077 2.664 0.00 0.00 H+0 HETATM 74 H UNK 0 7.489 -1.847 1.063 0.00 0.00 H+0 HETATM 75 H UNK 0 7.339 -0.680 -0.271 0.00 0.00 H+0 HETATM 76 H UNK 0 5.452 0.420 1.135 0.00 0.00 H+0 HETATM 77 H UNK 0 5.616 -0.901 2.313 0.00 0.00 H+0 HETATM 78 H UNK 0 6.291 -2.340 -0.694 0.00 0.00 H+0 HETATM 79 H UNK 0 3.380 -3.404 -0.881 0.00 0.00 H+0 HETATM 80 H UNK 0 4.952 -4.203 -1.308 0.00 0.00 H+0 HETATM 81 H UNK 0 5.244 -0.843 -2.355 0.00 0.00 H+0 HETATM 82 H UNK 0 6.022 0.233 -5.066 0.00 0.00 H+0 HETATM 83 H UNK 0 3.844 -1.487 -6.338 0.00 0.00 H+0 HETATM 84 H UNK 0 2.953 -3.676 -5.684 0.00 0.00 H+0 HETATM 85 H UNK 0 3.153 -5.114 -2.356 0.00 0.00 H+0 HETATM 86 H UNK 0 0.962 -0.959 1.208 0.00 0.00 H+0 HETATM 87 H UNK 0 1.313 0.260 -0.813 0.00 0.00 H+0 HETATM 88 H UNK 0 0.635 -1.019 -1.785 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.551 -0.803 -1.114 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.894 0.769 -1.605 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.379 0.001 1.290 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.206 2.472 -0.010 0.00 0.00 H+0 HETATM 93 H UNK 0 0.484 1.481 1.301 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.940 2.487 1.601 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.842 1.833 1.334 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.266 2.271 -1.623 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.136 3.351 -0.159 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.509 2.855 -1.807 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.316 3.892 -0.366 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.781 2.872 1.767 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.571 1.727 2.329 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.100 3.348 1.588 0.00 0.00 H+0 HETATM 103 H UNK 0 -6.835 3.512 -0.146 0.00 0.00 H+0 HETATM 104 H UNK 0 -9.152 2.916 0.100 0.00 0.00 H+0 HETATM 105 H UNK 0 -8.880 2.495 -1.600 0.00 0.00 H+0 HETATM 106 H UNK 0 -8.668 0.702 0.894 0.00 0.00 H+0 HETATM 107 H UNK 0 -11.175 -1.433 0.406 0.00 0.00 H+0 HETATM 108 H UNK 0 -11.667 0.043 1.300 0.00 0.00 H+0 HETATM 109 H UNK 0 -10.020 -0.615 1.488 0.00 0.00 H+0 HETATM 110 H UNK 0 -11.255 2.057 0.609 0.00 0.00 H+0 HETATM 111 H UNK 0 -10.845 2.492 -1.062 0.00 0.00 H+0 HETATM 112 H UNK 0 -12.269 1.381 -0.669 0.00 0.00 H+0 HETATM 113 H UNK 0 -10.175 -2.467 -1.790 0.00 0.00 H+0 HETATM 114 H UNK 0 -9.345 -1.396 -2.997 0.00 0.00 H+0 HETATM 115 H UNK 0 -7.624 -2.071 -1.541 0.00 0.00 H+0 HETATM 116 H UNK 0 -8.659 -1.958 -0.062 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.390 -0.325 -3.049 0.00 0.00 H+0 HETATM 118 H UNK 0 -8.764 0.756 -2.817 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.152 1.341 -2.433 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.111 -1.820 0.036 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.857 -1.326 0.672 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.606 -0.207 1.837 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.284 -0.810 -1.625 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.915 0.792 -1.938 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.192 0.576 -2.151 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.467 -4.575 -0.435 0.00 0.00 H+0 HETATM 127 H UNK 0 0.426 -3.554 -1.585 0.00 0.00 H+0 HETATM 128 H UNK 0 1.291 -4.468 -0.223 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.569 -3.436 0.870 0.00 0.00 H+0 HETATM 130 H UNK 0 0.135 -4.280 2.013 0.00 0.00 H+0 HETATM 131 H UNK 0 1.745 -3.403 1.757 0.00 0.00 H+0 HETATM 132 H UNK 0 0.829 -2.603 3.622 0.00 0.00 H+0 CONECT 1 2 59 60 61 CONECT 2 1 3 4 CONECT 3 2 62 63 64 CONECT 4 2 5 65 CONECT 5 4 6 66 67 CONECT 6 5 7 68 69 CONECT 7 6 8 9 CONECT 8 7 70 71 72 CONECT 9 7 10 73 CONECT 10 9 11 74 75 CONECT 11 10 12 76 77 CONECT 12 11 13 23 CONECT 13 12 14 78 CONECT 14 13 15 79 80 CONECT 15 14 16 21 CONECT 16 15 17 81 CONECT 17 16 18 19 CONECT 18 17 82 CONECT 19 17 20 83 CONECT 20 19 21 84 CONECT 21 20 22 15 CONECT 22 21 85 CONECT 23 12 24 25 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 27 54 86 CONECT 27 26 28 87 88 CONECT 28 27 29 89 90 CONECT 29 28 30 31 91 CONECT 30 29 92 93 94 CONECT 31 29 32 52 95 CONECT 32 31 33 96 97 CONECT 33 32 34 98 99 CONECT 34 33 35 36 52 CONECT 35 34 100 101 102 CONECT 36 34 37 49 CONECT 37 36 38 103 CONECT 38 37 39 104 105 CONECT 39 38 40 47 106 CONECT 40 39 41 42 43 CONECT 41 40 107 108 109 CONECT 42 40 110 111 112 CONECT 43 40 44 45 CONECT 44 43 CONECT 45 43 46 113 114 CONECT 46 45 47 115 116 CONECT 47 46 48 49 39 CONECT 48 47 117 118 119 CONECT 49 47 50 36 CONECT 50 49 51 120 CONECT 51 50 52 121 122 CONECT 52 51 53 31 34 CONECT 53 52 123 124 125 CONECT 54 26 55 56 57 CONECT 55 54 126 127 128 CONECT 56 54 129 CONECT 57 54 58 130 131 CONECT 58 57 132 CONECT 59 1 CONECT 60 1 CONECT 61 1 CONECT 62 3 CONECT 63 3 CONECT 64 3 CONECT 65 4 CONECT 66 5 CONECT 67 5 CONECT 68 6 CONECT 69 6 CONECT 70 8 CONECT 71 8 CONECT 72 8 CONECT 73 9 CONECT 74 10 CONECT 75 10 CONECT 76 11 CONECT 77 11 CONECT 78 13 CONECT 79 14 CONECT 80 14 CONECT 81 16 CONECT 82 18 CONECT 83 19 CONECT 84 20 CONECT 85 22 CONECT 86 26 CONECT 87 27 CONECT 88 27 CONECT 89 28 CONECT 90 28 CONECT 91 29 CONECT 92 30 CONECT 93 30 CONECT 94 30 CONECT 95 31 CONECT 96 32 CONECT 97 32 CONECT 98 33 CONECT 99 33 CONECT 100 35 CONECT 101 35 CONECT 102 35 CONECT 103 37 CONECT 104 38 CONECT 105 38 CONECT 106 39 CONECT 107 41 CONECT 108 41 CONECT 109 41 CONECT 110 42 CONECT 111 42 CONECT 112 42 CONECT 113 45 CONECT 114 45 CONECT 115 46 CONECT 116 46 CONECT 117 48 CONECT 118 48 CONECT 119 48 CONECT 120 50 CONECT 121 51 CONECT 122 51 CONECT 123 53 CONECT 124 53 CONECT 125 53 CONECT 126 55 CONECT 127 55 CONECT 128 55 CONECT 129 56 CONECT 130 57 CONECT 131 57 CONECT 132 58 MASTER 0 0 0 0 0 0 0 0 132 0 272 0 END SMILES for NP0014607 (Ganoleuconin N)[H]OC1=C([H])C([H])=C(O[H])C(=C1[H])C([H])([H])C(\[H])=C(/C(=O)O[C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@@]4(C3=C([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] INCHI for NP0014607 (Ganoleuconin N)InChI=1S/C51H74O7/c1-33(2)13-11-14-34(3)15-12-16-36(18-19-37-31-38(53)20-22-42(37)54)46(56)58-45(51(10,57)32-52)24-17-35(4)39-25-29-50(9)41-21-23-43-47(5,6)44(55)27-28-48(43,7)40(41)26-30-49(39,50)8/h13,15,18,20-22,26,31,35,39,43,45,52-54,57H,11-12,14,16-17,19,23-25,27-30,32H2,1-10H3/b34-15+,36-18-/t35-,39-,43+,45+,48-,49-,50+,51-/m1/s1 3D Structure for NP0014607 (Ganoleuconin N) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C51H74O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 799.1460 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 798.54345 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S,6R)-1,2-dihydroxy-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]heptan-3-yl (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S,6R)-1,2-dihydroxy-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]heptan-3-yl (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H](CC[C@H](OC(=O)C(\CC\C=C(/C)CCC=C(C)C)=C/CC1=C(O)C=CC(O)=C1)[C@](C)(O)CO)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H74O7/c1-33(2)13-11-14-34(3)15-12-16-36(18-19-37-31-38(53)20-22-42(37)54)46(56)58-45(51(10,57)32-52)24-17-35(4)39-25-29-50(9)41-21-23-43-47(5,6)44(55)27-28-48(43,7)40(41)26-30-49(39,50)8/h13,15,18,20-22,26,31,35,39,43,45,52-54,57H,11-12,14,16-17,19,23-25,27-30,32H2,1-10H3/b34-15+,36-18-/t35-,39-,43+,45+,48-,49-,50+,51-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XTKNDUKCUUVUEV-WYQVCHQDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA005073 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 59000648 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 122182464 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
