Showing NP-Card for Tubeimoside I (NP0052104)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-27 23:16:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-27 23:16:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0052104 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Tubeimoside I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (1S,4S,7S,8S,9R,11S,13S,14S,18R,22S,25S,27S,28S,29S,30S,32S,34R,35S,37S,38R,41R,42R,46S,53S,54R,55S,56R,57S,58R)-7,8,18,28,29,35,55,56,58-nonahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-57-{[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2¹¹,¹⁴.2²²,²⁵.1³⁴,³⁸.0¹,⁴⁶.0⁴,⁹.0²⁷,³².0³⁷,⁴².0⁴⁵,⁵³]Octapentacont-44-ene-2,16,20-trione belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Tubeimoside I is found in Actinostemma tenerum and Bolbostemma paniculatum . Based on a literature review very few articles have been published on (1S,4S,7S,8S,9R,11S,13S,14S,18R,22S,25S,27S,28S,29S,30S,32S,34R,35S,37S,38R,41R,42R,46S,53S,54R,55S,56R,57S,58R)-7,8,18,28,29,35,55,56,58-nonahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-57-{[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2¹¹,¹⁴.2²²,²⁵.1³⁴,³⁸.0¹,⁴⁶.0⁴,⁹.0²⁷,³².0³⁷,⁴².0⁴⁵,⁵³]Octapentacont-44-ene-2,16,20-trione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0052104 (Tubeimoside I)
Mrv1652304282201162D
92102 0 0 1 0 999 V2000
3.1622 -2.1403 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6919 -1.4514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1212 -0.7234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9730 -0.6661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3777 -1.3984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9830 -2.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2147 -1.4511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7104 -0.7718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2922 -0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4547 0.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3513 -0.8573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7870 -2.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3350 -2.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5225 -2.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6777 -1.8895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2681 -1.3132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7821 -0.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9659 -0.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0642 -0.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2699 -0.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6796 -0.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8835 -1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0326 -0.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8593 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0305 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5811 -1.0556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6267 -2.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0535 -3.0907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2716 -3.8863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2657 -4.7511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0207 -5.5681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1848 -5.5114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6990 -6.1860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0111 -6.9665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3443 -7.5288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5829 -7.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0753 -8.6595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7618 -8.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9068 -8.3401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0545 -8.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2345 -8.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7276 -8.7303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4933 -7.5861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8769 -6.9703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3154 -6.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9368 -5.5088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1025 -5.4254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8908 -4.5826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8119 -3.7198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0931 -4.1246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3831 -3.7044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3920 -2.8795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1108 -2.4747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8208 -2.8949 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0521 -2.0274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3992 -2.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2211 -2.7041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3765 -4.1146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1583 -5.0850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6605 -6.1434 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0301 -6.9007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5912 -7.6414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9075 -6.5682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5387 -9.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3065 -9.1263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8561 -7.0235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3500 -6.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2939 -7.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8434 -6.1044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5575 -5.3264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7446 -5.1856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4601 -4.4112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9885 -3.7776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8014 -3.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0859 -4.6928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7040 -3.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6472 -4.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2162 -5.8192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6911 -4.7782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0697 -4.0953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6497 -3.5087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4317 -2.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6336 -2.5040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5073 -3.5957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7329 -4.6570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5344 0.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8745 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5694 -1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2890 -0.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6791 0.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0635 0.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1108 -3.0145 0.0000 O 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
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
4 10 1 6 0 0 0
8 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
7 14 1 6 0 0 0
15 12 1 6 0 0 0
15 16 1 0 0 0 0
16 17 1 6 0 0 0
17 18 1 0 0 0 0
11 18 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
15 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
16 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 1 0 0 0
30 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 6 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 6 0 0 0
45 46 1 0 0 0 0
47 46 1 6 0 0 0
47 48 1 0 0 0 0
49 48 1 1 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
54 53 1 6 0 0 0
49 54 1 0 0 0 0
54 55 1 0 0 0 0
2 55 1 6 0 0 0
52 56 1 6 0 0 0
56 57 1 0 0 0 0
51 58 1 6 0 0 0
50 59 1 1 0 0 0
47 60 1 0 0 0 0
60 61 1 0 0 0 0
44 61 1 0 0 0 0
61 62 1 6 0 0 0
60 63 1 6 0 0 0
39 64 1 1 0 0 0
39 65 1 6 0 0 0
34 66 1 0 0 0 0
66 67 1 0 0 0 0
31 67 1 6 0 0 0
66 68 1 1 0 0 0
33 69 1 1 0 0 0
70 69 1 6 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
70 75 1 0 0 0 0
73 76 1 6 0 0 0
72 77 1 6 0 0 0
71 78 1 1 0 0 0
32 79 1 1 0 0 0
29 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
28 83 1 6 0 0 0
81 84 1 6 0 0 0
80 85 1 6 0 0 0
11 86 1 1 0 0 0
8 87 1 6 0 0 0
5 88 1 1 0 0 0
3 89 1 6 0 0 0
3 90 1 0 0 0 0
90 91 1 0 0 0 0
1 92 1 6 0 0 0
M END
3D MOL for NP0052104 (Tubeimoside I)
RDKit 3D
190200 0 0 0 0 0 0 0 0999 V2000
2.4614 0.8671 -0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8963 0.4750 -1.2624 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0872 -0.8366 -0.8502 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2283 -0.9390 0.5346 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1363 -2.2404 0.9079 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2106 -2.5983 1.8221 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2457 -4.1208 2.0316 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9132 -4.2904 3.2483 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0572 -4.0893 4.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4283 -2.7301 4.1453 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1251 -2.8234 3.6565 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2989 -1.9390 3.1534 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8531 -0.6451 3.2166 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0323 -4.7145 1.9337 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3709 -5.8442 1.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5061 -6.9703 2.4023 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2359 -5.9794 0.7584 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6393 -7.2281 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5549 -6.8579 -1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6916 -6.1648 -2.1890 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2247 -7.1677 -2.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6841 -5.7864 -3.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0374 -4.9848 -1.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 -4.7697 -0.1050 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7703 -3.7808 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7375 -2.5042 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7295 -1.5957 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9801 -2.4344 -0.3024 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.5707 -2.2833 -2.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6882 -0.2874 -1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9626 0.3233 -1.8316 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5723 1.4059 -2.5820 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7281 0.8303 -0.6188 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8918 1.8268 -0.0747 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1747 3.0983 -0.4899 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4730 3.1757 -1.0197 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7549 4.4468 -1.4703 C 0 0 1 0 0 0 0 0 0 0 0 0
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-8.1915 5.7009 -2.8330 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3947 5.5446 -0.0662 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4620 4.6824 0.9507 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2585 5.6125 1.9686 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0790 4.0925 0.6275 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2283 5.1256 0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1182 5.0097 -0.2817 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2863 4.0296 0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1220 3.8641 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2751 5.1004 -0.5991 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4141 5.4505 0.5688 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7839 5.4140 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3397 6.3146 1.4029 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5744 4.3245 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 4.8249 -0.7139 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5690 6.3451 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9368 4.5832 -0.0975 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7235 4.1966 -2.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8203 3.2325 -2.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2692 3.1988 -3.5127 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3089 2.4530 -1.3397 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8061 1.4445 -0.5462 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0426 0.6716 -0.0433 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8683 1.5815 0.5663 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0309 1.8464 -0.1541 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2252 3.1738 -0.4252 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3412 3.3278 -1.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6118 2.7996 -0.6239 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1556 3.6361 0.3454 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4303 1.3812 -0.1219 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4973 0.9889 0.6653 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1845 1.3696 0.7305 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8601 0.0791 1.1497 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6793 -0.5006 0.8044 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.1770 6.2179 -1.0884 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.9370 -6.3699 1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3730 1.4371 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1944 -2.3655 1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9411 -4.5113 1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6860 -4.0575 5.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3044 -4.8865 4.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3528 -2.1791 5.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5326 -2.1640 4.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3421 -2.0525 3.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0580 -0.3097 4.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2106 -7.7893 -0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2136 -7.9385 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9242 -7.7957 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3724 -6.1769 -0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3905 -8.0065 -3.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3564 -4.9884 -3.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2452 -6.7179 -3.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0780 -5.5642 -4.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2863 -4.4588 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6866 -2.4155 -2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9457 -0.3428 -2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3771 0.3581 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5541 -0.4169 -2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7035 1.2852 -3.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6852 1.2251 -0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5049 3.3362 -1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8820 4.8100 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6720 3.7499 -3.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8181 3.9836 -1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8328 5.7071 -3.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5054 6.3024 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5997 6.5008 -0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0847 3.8395 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0429 5.7424 2.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7986 3.5323 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2659 4.9323 -1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5129 3.1037 0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2833 3.4655 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4627 4.9205 -1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9062 3.7308 -0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0086 3.6941 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4913 6.6349 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0195 6.6751 -1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1044 6.8777 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0694 5.3077 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7737 5.0549 -2.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7074 3.7633 -2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2833 1.7553 0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5577 0.3698 -1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0793 1.2768 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1910 2.7952 -2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5275 4.3905 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3621 2.7412 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8334 4.2643 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3471 0.6896 -0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6945 0.0273 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3066 2.0861 1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6359 -0.2297 1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2893 -1.3710 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6276 -0.9579 2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6218 5.8412 -2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1620 8.1251 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0052 7.1124 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3643 5.8377 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7348 1.3088 1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6069 -0.3046 2.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2092 0.3904 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6985 0.6500 0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5424 -1.0672 1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9127 -0.7540 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2408 -1.9549 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4389 -2.9818 1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1191 -2.1420 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8853 -4.1433 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7921 -4.5535 1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6252 -3.2128 2.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9460 -2.8065 2.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1797 -1.6262 2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5082 -5.8968 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0543 -6.2788 -0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2204 -5.0194 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7142 -5.6337 2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1653 -4.6538 2.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6024 -6.8181 2.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5421 -7.2288 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 12 1 0
12 13 1 0
12 10 1 0
10 11 1 0
10 9 1 0
9 8 1 0
8 7 1 0
7 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 6
18 19 1 0
19 20 1 0
20 21 1 6
20 22 1 0
20 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 6
29 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
38 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
55 56 1 0
55 57 1 1
55 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
70 72 1 0
72 73 1 0
63 74 1 0
74 75 1 0
50 76 1 0
76 77 1 0
76 78 1 0
78 79 1 0
34 80 1 0
80 81 1 1
80 82 1 0
82 83 1 0
80 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 1
87 89 1 0
89 90 1 6
89 91 1 0
91 92 1 0
62 2 1 0
72 65 1 0
74 4 1 0
7 6 1 0
24 17 1 0
89 25 1 0
92 17 1 0
87 28 1 0
84 29 1 0
45 36 1 0
78 47 1 0
1 93 1 0
1 94 1 0
1 95 1 0
2 96 1 6
4 97 1 1
6 98 1 6
12104 1 1
13105 1 0
10102 1 1
11103 1 0
9100 1 0
9101 1 0
7 99 1 6
18106 1 0
18107 1 0
19108 1 0
19109 1 0
21110 1 0
21111 1 0
21112 1 0
22113 1 0
22114 1 0
22115 1 0
23116 1 0
23117 1 0
24118 1 6
26119 1 0
27120 1 0
27121 1 0
28122 1 6
30123 1 0
30124 1 0
30125 1 0
31126 1 0
31127 1 0
32128 1 6
33129 1 0
34130 1 6
36131 1 6
38132 1 6
39133 1 0
39134 1 0
40135 1 0
41136 1 6
42137 1 0
43138 1 1
44139 1 0
45140 1 1
47141 1 6
49142 1 0
49143 1 0
50144 1 6
54145 1 0
54146 1 0
56147 1 0
56148 1 0
56149 1 0
57150 1 0
58151 1 0
58152 1 0
62153 1 1
63154 1 6
65155 1 6
67156 1 0
67157 1 0
68158 1 6
69159 1 0
70160 1 6
71161 1 0
72162 1 1
73163 1 0
74164 1 6
75165 1 0
76166 1 6
77167 1 0
78168 1 6
79169 1 0
81170 1 0
81171 1 0
81172 1 0
82173 1 0
82174 1 0
83175 1 0
84176 1 6
85177 1 0
85178 1 0
86179 1 0
86180 1 0
88181 1 0
88182 1 0
88183 1 0
90184 1 0
90185 1 0
90186 1 0
91187 1 0
91188 1 0
92189 1 0
92190 1 0
M END
3D SDF for NP0052104 (Tubeimoside I)
Mrv1652304282201162D
92102 0 0 1 0 999 V2000
3.1622 -2.1403 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6919 -1.4514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1212 -0.7234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9730 -0.6661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3777 -1.3984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9830 -2.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2147 -1.4511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7104 -0.7718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2922 -0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4547 0.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3513 -0.8573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7870 -2.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3350 -2.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5225 -2.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6777 -1.8895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2681 -1.3132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7821 -0.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9659 -0.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0642 -0.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2699 -0.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6796 -0.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8835 -1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0326 -0.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8593 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0305 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5811 -1.0556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6267 -2.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0535 -3.0907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2716 -3.8863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2657 -4.7511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0207 -5.5681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1848 -5.5114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6990 -6.1860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0111 -6.9665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3443 -7.5288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5829 -7.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0753 -8.6595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7618 -8.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9068 -8.3401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0545 -8.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2345 -8.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7276 -8.7303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4933 -7.5861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8769 -6.9703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3154 -6.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9368 -5.5088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1025 -5.4254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8908 -4.5826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8119 -3.7198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0931 -4.1246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3831 -3.7044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3920 -2.8795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1108 -2.4747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8208 -2.8949 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0521 -2.0274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3992 -2.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2211 -2.7041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3765 -4.1146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1583 -5.0850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6605 -6.1434 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0301 -6.9007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5912 -7.6414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9075 -6.5682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5387 -9.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3065 -9.1263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8561 -7.0235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3500 -6.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2939 -7.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8434 -6.1044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5575 -5.3264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7446 -5.1856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4601 -4.4112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9885 -3.7776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8014 -3.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0859 -4.6928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7040 -3.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6472 -4.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2162 -5.8192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6911 -4.7782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0697 -4.0953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6497 -3.5087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4317 -2.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6336 -2.5040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5073 -3.5957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7329 -4.6570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5344 0.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8745 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5694 -1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2890 -0.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6791 0.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0635 0.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1108 -3.0145 0.0000 O 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
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
4 10 1 6 0 0 0
8 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
7 14 1 6 0 0 0
15 12 1 6 0 0 0
15 16 1 0 0 0 0
16 17 1 6 0 0 0
17 18 1 0 0 0 0
11 18 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
15 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
16 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 1 0 0 0
30 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 6 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 6 0 0 0
45 46 1 0 0 0 0
47 46 1 6 0 0 0
47 48 1 0 0 0 0
49 48 1 1 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
54 53 1 6 0 0 0
49 54 1 0 0 0 0
54 55 1 0 0 0 0
2 55 1 6 0 0 0
52 56 1 6 0 0 0
56 57 1 0 0 0 0
51 58 1 6 0 0 0
50 59 1 1 0 0 0
47 60 1 0 0 0 0
60 61 1 0 0 0 0
44 61 1 0 0 0 0
61 62 1 6 0 0 0
60 63 1 6 0 0 0
39 64 1 1 0 0 0
39 65 1 6 0 0 0
34 66 1 0 0 0 0
66 67 1 0 0 0 0
31 67 1 6 0 0 0
66 68 1 1 0 0 0
33 69 1 1 0 0 0
70 69 1 6 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
70 75 1 0 0 0 0
73 76 1 6 0 0 0
72 77 1 6 0 0 0
71 78 1 1 0 0 0
32 79 1 1 0 0 0
29 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
28 83 1 6 0 0 0
81 84 1 6 0 0 0
80 85 1 6 0 0 0
11 86 1 1 0 0 0
8 87 1 6 0 0 0
5 88 1 1 0 0 0
3 89 1 6 0 0 0
3 90 1 0 0 0 0
90 91 1 0 0 0 0
1 92 1 6 0 0 0
M END
> <DATABASE_ID>
NP0052104
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@@H]1O[C@H]2O[C@@H]3[C@@H](O)[C@@H](O)CO[C@H]3OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@]6(C)C[C@H](O)[C@H](O[C@H]7O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]7O[C@@H]7OC[C@H](OC(=O)C[C@@](C)(O)CC(=O)O[C@@H]1[C@@H](O[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O)[C@H]2O)[C@H](O)[C@@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4
> <INCHI_IDENTIFIER>
InChI=1S/C63H98O29/c1-26-46-47(88-51-43(76)38(71)30(67)22-81-51)45(78)53(84-26)90-48-39(72)31(68)23-82-54(48)92-56(79)63-15-13-57(2,3)17-28(63)27-9-10-35-59(5)18-29(66)50(60(6,25-65)34(59)11-12-62(35,8)61(27,7)14-16-63)91-55-49(42(75)40(73)32(21-64)86-55)89-52-44(77)41(74)33(24-83-52)85-36(69)19-58(4,80)20-37(70)87-46/h9,26,28-35,38-55,64-68,71-78,80H,10-25H2,1-8H3/t26-,28-,29-,30+,31-,32-,33-,34+,35+,38+,39-,40+,41-,42-,43-,44-,45+,46-,47-,48+,49-,50-,51+,52-,53-,54-,55+,58+,59+,60-,61+,62+,63-/m0/s1
> <INCHI_KEY>
MCPFEAJYKIXPQF-ILYISTIZSA-N
> <FORMULA>
C63H98O29
> <MOLECULAR_WEIGHT>
1319.448
> <EXACT_MASS>
1318.619377136
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
190
> <JCHEM_AVERAGE_POLARIZABILITY>
133.9555726237155
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,4S,7S,8S,9R,11S,13S,14S,18R,22S,25S,27S,28S,29S,30S,32S,34R,35S,37S,38R,41R,42R,46S,53S,54R,55S,56R,57S,58R)-7,8,18,28,29,35,55,56,58-nonahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-57-{[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2^{11,14}.2^{22,25}.1^{34,38}.0^{1,46}.0^{4,9}.0^{27,32}.0^{37,42}.0^{45,53}]octapentacont-44-ene-2,16,20-trione
> <ALOGPS_LOGP>
0.61
> <JCHEM_LOGP>
-1.5936362053333328
> <ALOGPS_LOGS>
-2.92
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.166885417686187
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.746999344688918
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486743923832705
> <JCHEM_POLAR_SURFACE_AREA>
445.19000000000017
> <JCHEM_REFRACTIVITY>
306.56719999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.58e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,7S,8S,9R,11S,13S,14S,18R,22S,25S,27S,28S,29S,30S,32S,34R,35S,37S,38R,41R,42R,46S,53S,54R,55S,56R,57S,58R)-7,8,18,28,29,35,55,56,58-nonahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-57-{[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2^{11,14}.2^{22,25}.1^{34,38}.0^{1,46}.0^{4,9}.0^{27,32}.0^{37,42}.0^{45,53}]octapentacont-44-ene-2,16,20-trione
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0052104 (Tubeimoside I)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 5.903 -3.995 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 5.025 -2.709 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 5.826 -1.350 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 7.416 -1.243 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 8.172 -2.610 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 7.435 -3.980 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 9.734 -2.709 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 10.659 -1.441 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 9.879 -0.048 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 8.316 0.062 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 11.856 -1.600 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 12.669 -3.813 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 11.825 -4.386 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 10.309 -4.156 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 14.332 -3.527 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 15.434 -2.451 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 14.527 -0.860 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 13.003 -0.498 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 15.053 -0.959 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 13.571 -0.543 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 12.469 -1.618 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 12.849 -3.111 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 11.261 -0.417 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 10.937 -2.385 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 16.857 -3.235 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 17.885 -1.971 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 17.970 -4.392 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 18.767 -5.769 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 19.174 -7.254 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 19.163 -8.869 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 18.705 -10.394 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 17.145 -10.288 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 16.238 -11.547 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 16.821 -13.004 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 15.576 -14.054 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 14.155 -14.830 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 15.074 -16.164 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 12.622 -15.350 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 11.026 -15.568 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 9.435 -15.440 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 7.904 -14.982 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 6.958 -16.296 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 6.521 -14.161 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 5.370 -13.011 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 6.189 -11.671 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 5.482 -10.283 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 3.925 -10.128 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 3.529 -8.554 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 3.382 -6.944 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 2.040 -7.699 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 0.715 -6.915 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 0.732 -5.375 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 2.074 -4.619 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 3.399 -5.404 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 3.831 -3.785 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -0.745 -4.650 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -2.279 -5.048 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -0.703 -7.681 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 2.162 -9.492 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 3.100 -11.468 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 3.790 -12.881 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 2.970 -14.264 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 1.694 -12.261 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 10.339 -17.066 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 11.772 -17.036 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 18.398 -13.111 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 19.320 -11.846 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 19.215 -14.490 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 14.641 -11.395 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 14.107 -9.943 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 12.590 -9.680 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 12.059 -8.234 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 13.045 -7.052 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 14.563 -7.314 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 15.094 -8.760 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 12.514 -5.606 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 10.541 -7.971 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 11.604 -10.863 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 16.223 -8.919 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 20.663 -7.645 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 21.746 -6.549 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 21.339 -5.064 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 19.849 -4.674 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 23.347 -6.712 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 21.901 -8.693 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 12.198 0.309 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 10.966 0.521 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 6.663 -2.124 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 4.273 -0.709 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 5.001 0.246 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 3.852 1.423 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 5.807 -5.627 0.000 0.00 0.00 O+0 CONECT 1 2 6 92 CONECT 2 1 3 55 CONECT 3 2 4 89 90 CONECT 4 3 5 10 CONECT 5 4 6 7 88 CONECT 6 5 1 CONECT 7 5 8 14 CONECT 8 7 9 11 87 CONECT 9 8 10 CONECT 10 9 4 CONECT 11 8 12 18 86 CONECT 12 11 13 15 CONECT 13 12 14 CONECT 14 13 7 CONECT 15 12 16 22 CONECT 16 15 17 19 25 CONECT 17 16 18 CONECT 18 17 11 CONECT 19 16 20 CONECT 20 19 21 CONECT 21 20 22 23 24 CONECT 22 21 15 CONECT 23 21 CONECT 24 21 CONECT 25 16 26 27 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 83 CONECT 29 28 30 80 CONECT 30 29 31 CONECT 31 30 32 67 CONECT 32 31 33 79 CONECT 33 32 34 69 CONECT 34 33 35 66 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 CONECT 39 38 40 64 65 CONECT 40 39 41 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 CONECT 44 43 45 61 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 60 CONECT 48 47 49 CONECT 49 48 50 54 CONECT 50 49 51 59 CONECT 51 50 52 58 CONECT 52 51 53 56 CONECT 53 52 54 CONECT 54 53 49 55 CONECT 55 54 2 CONECT 56 52 57 CONECT 57 56 CONECT 58 51 CONECT 59 50 CONECT 60 47 61 63 CONECT 61 60 44 62 CONECT 62 61 CONECT 63 60 CONECT 64 39 CONECT 65 39 CONECT 66 34 67 68 CONECT 67 66 31 CONECT 68 66 CONECT 69 33 70 CONECT 70 69 71 75 CONECT 71 70 72 78 CONECT 72 71 73 77 CONECT 73 72 74 76 CONECT 74 73 75 CONECT 75 74 70 CONECT 76 73 CONECT 77 72 CONECT 78 71 CONECT 79 32 CONECT 80 29 81 85 CONECT 81 80 82 84 CONECT 82 81 83 CONECT 83 82 28 CONECT 84 81 CONECT 85 80 CONECT 86 11 CONECT 87 8 CONECT 88 5 CONECT 89 3 CONECT 90 3 91 CONECT 91 90 CONECT 92 1 MASTER 0 0 0 0 0 0 0 0 92 0 204 0 END SMILES for NP0052104 (Tubeimoside I)C[C@@H]1O[C@H]2O[C@@H]3[C@@H](O)[C@@H](O)CO[C@H]3OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@]6(C)C[C@H](O)[C@H](O[C@H]7O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]7O[C@@H]7OC[C@H](OC(=O)C[C@@](C)(O)CC(=O)O[C@@H]1[C@@H](O[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O)[C@H]2O)[C@H](O)[C@@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4 INCHI for NP0052104 (Tubeimoside I)InChI=1S/C63H98O29/c1-26-46-47(88-51-43(76)38(71)30(67)22-81-51)45(78)53(84-26)90-48-39(72)31(68)23-82-54(48)92-56(79)63-15-13-57(2,3)17-28(63)27-9-10-35-59(5)18-29(66)50(60(6,25-65)34(59)11-12-62(35,8)61(27,7)14-16-63)91-55-49(42(75)40(73)32(21-64)86-55)89-52-44(77)41(74)33(24-83-52)85-36(69)19-58(4,80)20-37(70)87-46/h9,26,28-35,38-55,64-68,71-78,80H,10-25H2,1-8H3/t26-,28-,29-,30+,31-,32-,33-,34+,35+,38+,39-,40+,41-,42-,43-,44-,45+,46-,47-,48+,49-,50-,51+,52-,53-,54-,55+,58+,59+,60-,61+,62+,63-/m0/s1 3D Structure for NP0052104 (Tubeimoside I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C63H98O29 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1319.4480 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1318.61938 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,4S,7S,8S,9R,11S,13S,14S,18R,22S,25S,27S,28S,29S,30S,32S,34R,35S,37S,38R,41R,42R,46S,53S,54R,55S,56R,57S,58R)-7,8,18,28,29,35,55,56,58-nonahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-57-{[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2^{11,14}.2^{22,25}.1^{34,38}.0^{1,46}.0^{4,9}.0^{27,32}.0^{37,42}.0^{45,53}]octapentacont-44-ene-2,16,20-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,4S,7S,8S,9R,11S,13S,14S,18R,22S,25S,27S,28S,29S,30S,32S,34R,35S,37S,38R,41R,42R,46S,53S,54R,55S,56R,57S,58R)-7,8,18,28,29,35,55,56,58-nonahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-57-{[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2^{11,14}.2^{22,25}.1^{34,38}.0^{1,46}.0^{4,9}.0^{27,32}.0^{37,42}.0^{45,53}]octapentacont-44-ene-2,16,20-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H]1O[C@H]2O[C@@H]3[C@@H](O)[C@@H](O)CO[C@H]3OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@]6(C)C[C@H](O)[C@H](O[C@H]7O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]7O[C@@H]7OC[C@H](OC(=O)C[C@@](C)(O)CC(=O)O[C@@H]1[C@@H](O[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O)[C@H]2O)[C@H](O)[C@@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C63H98O29/c1-26-46-47(88-51-43(76)38(71)30(67)22-81-51)45(78)53(84-26)90-48-39(72)31(68)23-82-54(48)92-56(79)63-15-13-57(2,3)17-28(63)27-9-10-35-59(5)18-29(66)50(60(6,25-65)34(59)11-12-62(35,8)61(27,7)14-16-63)91-55-49(42(75)40(73)32(21-64)86-55)89-52-44(77)41(74)33(24-83-52)85-36(69)19-58(4,80)20-37(70)87-46/h9,26,28-35,38-55,64-68,71-78,80H,10-25H2,1-8H3/t26-,28-,29-,30+,31-,32-,33-,34+,35+,38+,39-,40+,41-,42-,43-,44-,45+,46-,47-,48+,49-,50-,51+,52-,53-,54-,55+,58+,59+,60-,61+,62+,63-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MCPFEAJYKIXPQF-ILYISTIZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 154497626 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
