Showing NP-Card for trikamsteroside D (NP0024871)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:08:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:49:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0024871 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | trikamsteroside D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trikamsteroside D belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. trikamsteroside D is found in Trillium kamtschaticum and Trillium kamtschaticum PALL.. trikamsteroside D was first documented in 2007 (Ono, M., et al.). Based on a literature review very few articles have been published on Trikamsteroside D. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0024871 (trikamsteroside D)
Mrv1652306192119083D
146155 0 0 0 0 999 V2000
0.4538 -1.1520 2.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5783 -2.2645 2.7794 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5271 -1.9716 1.7488 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4506 -0.9335 2.0658 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3602 -0.8027 0.9693 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8036 -0.0395 -0.1206 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6518 -0.9424 -1.3698 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2966 -1.3967 -1.4202 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9307 -2.2022 -2.5449 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7403 -3.5104 -2.5675 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3285 -4.4224 -3.7149 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0786 -5.6325 -3.6204 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1639 -4.7297 -3.6683 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9866 -3.4629 -3.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9563 -3.2672 -4.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8658 -2.0844 -4.5608 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8737 -1.3020 -3.2395 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5737 0.0432 -3.4223 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0316 0.1361 -3.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6960 -0.7617 -4.3101 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5439 1.5489 -3.5168 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7471 1.7039 -2.7897 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6329 2.9701 -2.1083 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8484 4.0514 -3.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1616 4.0666 -3.5908 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2327 4.2142 -2.5130 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6285 4.2479 -3.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0884 3.0807 -1.4967 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9922 3.2866 -0.4054 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6554 3.0172 -0.9526 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5511 1.8637 -0.0988 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1723 2.9916 -1.6016 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5826 4.3907 -1.4175 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4369 5.0843 -2.6488 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4240 2.1476 -2.6422 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6144 0.9075 -2.1410 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3074 0.1790 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1626 1.2242 -1.7712 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3456 -0.0619 -1.5598 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4044 -1.0666 -2.7499 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6356 -2.4469 -2.5131 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0560 -3.0633 -1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0511 -0.2860 -2.5794 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5839 1.0562 -2.6539 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2528 1.9405 -1.5981 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3119 2.9290 -1.1641 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7713 1.1122 -0.4086 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8928 1.8987 0.7965 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0156 2.7784 0.8058 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6535 3.9697 0.1063 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7052 4.9383 0.1065 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0585 5.3749 1.5261 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1517 6.2916 1.5083 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4279 4.1504 2.3615 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6287 4.5517 3.7264 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3337 3.0881 2.2822 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7913 1.9339 3.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2829 -1.2613 3.3223 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1370 -0.1428 3.6491 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3660 -1.6346 4.5038 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7007 -0.4595 4.9935 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1420 -0.0664 6.2934 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5294 0.3304 6.2340 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6033 1.7318 6.5525 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2192 2.3150 6.3105 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9634 3.4635 7.1352 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0228 2.7123 4.8401 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7155 3.2762 4.6949 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3344 1.1548 6.7554 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2257 1.1601 8.1922 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3152 -2.6674 4.0696 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9804 -3.9228 3.8503 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2080 -1.4217 3.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0147 -0.1943 3.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9598 -0.9782 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3934 -5.3604 -2.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4237 -5.3476 -4.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1374 -4.0118 -5.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5664 -1.4411 -5.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8779 -2.4424 -4.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4177 -1.9089 -2.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0355 0.5900 -4.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6190 2.0894 -4.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2029 4.9190 -4.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3121 3.1631 -4.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0777 5.1661 -1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7102 5.0652 -3.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8540 3.3111 -3.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3967 4.4042 -2.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3633 2.1194 -1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7119 2.6679 0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4767 3.8971 -0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5514 1.0874 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1321 2.5125 -0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5876 4.3173 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2052 4.9958 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3239 5.1071 -3.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7727 2.7601 -3.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8864 -0.8094 -0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3776 0.0297 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1922 0.7441 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1232 1.8379 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6870 1.8150 -2.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6866 -0.5385 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3170 0.2525 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8877 -0.5615 -3.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6077 -4.0477 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1416 -3.1949 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7468 -2.4450 -0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8254 1.4384 -3.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4910 1.0780 -2.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0919 2.4790 -2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7990 3.4676 -0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7520 0.6765 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8766 2.2939 0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5798 4.5348 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3695 5.8034 -0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2048 5.8888 1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4149 6.3971 2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3901 3.7399 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7408 3.7127 4.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4350 3.4422 2.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1043 1.2318 2.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9449 -2.1072 3.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2637 -0.1625 4.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9917 -2.0727 5.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0385 -0.9024 6.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9089 1.8295 7.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3810 2.1997 5.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2020 3.9136 6.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7363 3.4957 4.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1298 1.8774 4.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6089 3.4957 3.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3195 1.1903 6.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2742 2.1033 8.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5884 -2.8239 4.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2152 -3.9724 2.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
47 45 1 0 0 0 0
45 44 1 0 0 0 0
44 43 1 0 0 0 0
43 7 1 0 0 0 0
45 46 1 0 0 0 0
47 48 1 0 0 0 0
6 5 1 0 0 0 0
62 61 1 0 0 0 0
67 68 1 0 0 0 0
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65 69 1 0 0 0 0
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62 63 1 0 0 0 0
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30 28 1 0 0 0 0
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25 24 1 0 0 0 0
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65 66 1 1 0 0 0
10 11 1 0 0 0 0
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11 13 1 0 0 0 0
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41 9 1 0 0 0 0
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49 56 1 0 0 0 0
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41 40 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
17 16 1 0 0 0 0
40 17 1 0 0 0 0
51 50 1 0 0 0 0
50 49 1 0 0 0 0
52 53 1 0 0 0 0
40 39 1 0 0 0 0
17 18 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
36 18 1 0 0 0 0
54 55 1 0 0 0 0
56 57 1 0 0 0 0
58 4 1 0 0 0 0
18 19 1 0 0 0 0
19 21 1 0 0 0 0
35 36 1 0 0 0 0
4 3 1 0 0 0 0
41 42 1 1 0 0 0
11 12 1 0 0 0 0
9 8 1 0 0 0 0
35 21 1 0 0 0 0
3 2 1 0 0 0 0
2 71 1 0 0 0 0
21 22 1 0 0 0 0
23 32 1 0 0 0 0
32 35 1 0 0 0 0
32 33 1 0 0 0 0
60 61 1 0 0 0 0
33 34 1 0 0 0 0
7 6 1 0 0 0 0
36 37 1 1 0 0 0
6 47 1 0 0 0 0
19 20 2 0 0 0 0
71 72 1 0 0 0 0
2 1 1 0 0 0 0
58 59 1 0 0 0 0
49 48 1 0 0 0 0
7 8 1 0 0 0 0
23 22 1 0 0 0 0
28 29 1 0 0 0 0
69143 1 6 0 0 0
62136 1 1 0 0 0
64137 1 0 0 0 0
64138 1 0 0 0 0
66139 1 0 0 0 0
67140 1 0 0 0 0
67141 1 0 0 0 0
70144 1 0 0 0 0
59134 1 0 0 0 0
72146 1 0 0 0 0
71145 1 1 0 0 0
4 77 1 1 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
2 76 1 6 0 0 0
58133 1 6 0 0 0
60135 1 1 0 0 0
68142 1 0 0 0 0
57132 1 0 0 0 0
49124 1 6 0 0 0
52127 1 1 0 0 0
53128 1 0 0 0 0
54129 1 6 0 0 0
55130 1 0 0 0 0
56131 1 1 0 0 0
51125 1 0 0 0 0
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46122 1 0 0 0 0
7 79 1 1 0 0 0
45121 1 6 0 0 0
47123 1 6 0 0 0
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44120 1 0 0 0 0
29100 1 0 0 0 0
26 95 1 1 0 0 0
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30101 1 1 0 0 0
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37108 1 0 0 0 0
37109 1 0 0 0 0
37110 1 0 0 0 0
M END
3D MOL for NP0024871 (trikamsteroside D)
RDKit 3D
146155 0 0 0 0 0 0 0 0999 V2000
0.4538 -1.1520 2.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5783 -2.2645 2.7794 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5271 -1.9716 1.7488 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4506 -0.9335 2.0658 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3602 -0.8027 0.9693 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8036 -0.0395 -0.1206 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6518 -0.9424 -1.3698 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2966 -1.3967 -1.4202 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9307 -2.2022 -2.5449 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7403 -3.5104 -2.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3285 -4.4224 -3.7149 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0786 -5.6325 -3.6204 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1639 -4.7297 -3.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9866 -3.4629 -3.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9563 -3.2672 -4.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8658 -2.0844 -4.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8737 -1.3020 -3.2395 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5737 0.0432 -3.4223 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0316 0.1361 -3.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6960 -0.7617 -4.3101 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5439 1.5489 -3.5168 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7471 1.7039 -2.7897 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6329 2.9701 -2.1083 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8484 4.0514 -3.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1616 4.0666 -3.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2327 4.2142 -2.5130 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6285 4.2479 -3.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0884 3.0807 -1.4967 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9922 3.2866 -0.4054 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6554 3.0172 -0.9526 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5511 1.8637 -0.0988 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1723 2.9916 -1.6016 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5826 4.3907 -1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4369 5.0843 -2.6488 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4240 2.1476 -2.6422 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6144 0.9075 -2.1410 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3074 0.1790 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1626 1.2242 -1.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3456 -0.0619 -1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4044 -1.0666 -2.7499 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6356 -2.4469 -2.5131 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0560 -3.0633 -1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5839 1.0562 -2.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2528 1.9405 -1.5981 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3119 2.9290 -1.1641 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7713 1.1122 -0.4086 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8928 1.8987 0.7965 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0156 2.7784 0.8058 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6535 3.9697 0.1063 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7052 4.9383 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0585 5.3749 1.5261 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1517 6.2916 1.5083 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4279 4.1504 2.3615 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6287 4.5517 3.7264 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3337 3.0881 2.2822 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7913 1.9339 3.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2829 -1.2613 3.3223 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1370 -0.1428 3.6491 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7007 -0.4595 4.9935 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1420 -0.0664 6.2934 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5294 0.3304 6.2340 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6033 1.7318 6.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2192 2.3150 6.3105 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0024871 (trikamsteroside D)
Mrv1652306192119083D
146155 0 0 0 0 999 V2000
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64138 1 0 0 0 0
66139 1 0 0 0 0
67140 1 0 0 0 0
67141 1 0 0 0 0
70144 1 0 0 0 0
59134 1 0 0 0 0
72146 1 0 0 0 0
71145 1 1 0 0 0
4 77 1 1 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
2 76 1 6 0 0 0
58133 1 6 0 0 0
60135 1 1 0 0 0
68142 1 0 0 0 0
57132 1 0 0 0 0
49124 1 6 0 0 0
52127 1 1 0 0 0
53128 1 0 0 0 0
54129 1 6 0 0 0
55130 1 0 0 0 0
56131 1 1 0 0 0
51125 1 0 0 0 0
51126 1 0 0 0 0
46122 1 0 0 0 0
7 79 1 1 0 0 0
45121 1 6 0 0 0
47123 1 6 0 0 0
6 78 1 1 0 0 0
44119 1 0 0 0 0
44120 1 0 0 0 0
29100 1 0 0 0 0
26 95 1 1 0 0 0
27 96 1 0 0 0 0
27 97 1 0 0 0 0
27 98 1 0 0 0 0
28 99 1 6 0 0 0
30101 1 1 0 0 0
31102 1 0 0 0 0
25 93 1 0 0 0 0
25 94 1 0 0 0 0
12 84 1 0 0 0 0
10 81 1 0 0 0 0
10 82 1 0 0 0 0
11 83 1 6 0 0 0
13 85 1 0 0 0 0
13 86 1 0 0 0 0
9 80 1 6 0 0 0
15 87 1 0 0 0 0
16 88 1 0 0 0 0
16 89 1 0 0 0 0
40115 1 6 0 0 0
17 90 1 1 0 0 0
38111 1 0 0 0 0
38112 1 0 0 0 0
39113 1 0 0 0 0
39114 1 0 0 0 0
18 91 1 6 0 0 0
42116 1 0 0 0 0
42117 1 0 0 0 0
42118 1 0 0 0 0
35107 1 6 0 0 0
21 92 1 6 0 0 0
32103 1 1 0 0 0
33104 1 0 0 0 0
33105 1 0 0 0 0
34106 1 0 0 0 0
37108 1 0 0 0 0
37109 1 0 0 0 0
37110 1 0 0 0 0
M END
> <DATABASE_ID>
NP0024871
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])[C@@]2([H])[C@@]([H])(O[C@@]11OC([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H])C(=O)[C@@]1([H])[C@]3([H])C([H])([H])C([H])=C4C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[C@]5([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]6([H])OC([H])([H])[C@](O[H])(C([H])([H])O[H])[C@@]6([H])O[H])[C@@]5([H])O[H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]21C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C48H74O24/c1-17-12-66-48(39(60)29(17)54)23(11-49)28-36(72-48)32(57)27-21-6-5-19-9-20(51)10-26(46(19,4)22(21)7-8-45(27,28)3)68-43-38(35(25(53)14-64-43)69-41-33(58)31(56)24(52)13-63-41)71-42-34(59)37(30(55)18(2)67-42)70-44-40(61)47(62,15-50)16-65-44/h5,17-18,20-31,33-44,49-56,58-62H,6-16H2,1-4H3/t17-,18-,20+,21+,22-,23-,24+,25-,26+,27+,28-,29+,30-,31-,33+,34+,35-,36+,37+,38+,39-,40-,41-,42-,43-,44-,45-,46-,47+,48-/m0/s1
> <INCHI_KEY>
FAMHVDBYLLBZKI-UXELGKJKSA-N
> <FORMULA>
C48H74O24
> <MOLECULAR_WEIGHT>
1035.096
> <EXACT_MASS>
1034.457003263
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
146
> <JCHEM_AVERAGE_POLARIZABILITY>
105.05879275469576
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1'R,2S,2'S,3S,4R,4'R,5S,7'R,8'R,9'R,12'S,13'R,14'R,16'R)-14'-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-3'-one
> <ALOGPS_LOGP>
-1.04
> <JCHEM_LOGP>
-4.120472188999997
> <ALOGPS_LOGS>
-2.06
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.977246613350962
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.533448296623261
> <JCHEM_PKA_STRONGEST_BASIC>
-3.533745810553552
> <JCHEM_POLAR_SURFACE_AREA>
372.36000000000007
> <JCHEM_REFRACTIVITY>
236.7509000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.06e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2S,2'S,3S,4R,4'R,5S,7'R,8'R,9'R,12'S,13'R,14'R,16'R)-14'-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-3'-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0024871 (trikamsteroside D)
RDKit 3D
146155 0 0 0 0 0 0 0 0999 V2000
0.4538 -1.1520 2.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5783 -2.2645 2.7794 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.3602 -0.8027 0.9693 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8036 -0.0395 -0.1206 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6518 -0.9424 -1.3698 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.9307 -2.2022 -2.5449 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7403 -3.5104 -2.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3285 -4.4224 -3.7149 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.1639 -4.7297 -3.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9866 -3.4629 -3.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9563 -3.2672 -4.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8658 -2.0844 -4.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8737 -1.3020 -3.2395 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5737 0.0432 -3.4223 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0316 0.1361 -3.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6960 -0.7617 -4.3101 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5439 1.5489 -3.5168 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7471 1.7039 -2.7897 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6329 2.9701 -2.1083 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8484 4.0514 -3.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1616 4.0666 -3.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2327 4.2142 -2.5130 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6285 4.2479 -3.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0884 3.0807 -1.4967 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9922 3.2866 -0.4054 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6554 3.0172 -0.9526 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5511 1.8637 -0.0988 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1723 2.9916 -1.6016 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5826 4.3907 -1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4369 5.0843 -2.6488 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4240 2.1476 -2.6422 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6144 0.9075 -2.1410 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3074 0.1790 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1626 1.2242 -1.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3456 -0.0619 -1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4044 -1.0666 -2.7499 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6356 -2.4469 -2.5131 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0560 -3.0633 -1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0511 -0.2860 -2.5794 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5839 1.0562 -2.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2528 1.9405 -1.5981 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3119 2.9290 -1.1641 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7713 1.1122 -0.4086 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8928 1.8987 0.7965 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0156 2.7784 0.8058 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6535 3.9697 0.1063 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7052 4.9383 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0585 5.3749 1.5261 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1517 6.2916 1.5083 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4279 4.1504 2.3615 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6287 4.5517 3.7264 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3337 3.0881 2.2822 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7913 1.9339 3.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2829 -1.2613 3.3223 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1370 -0.1428 3.6491 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3660 -1.6346 4.5038 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.1420 -0.0664 6.2934 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5294 0.3304 6.2340 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6033 1.7318 6.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2192 2.3150 6.3105 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9634 3.4635 7.1352 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0228 2.7123 4.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7155 3.2762 4.6949 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3344 1.1548 6.7554 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2257 1.1601 8.1922 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3152 -2.6674 4.0696 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9804 -3.9228 3.8503 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2080 -1.4217 3.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0147 -0.1943 3.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9598 -0.9782 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0364 -3.1479 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9371 0.0232 2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3934 -5.3604 -2.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4237 -5.3476 -4.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1374 -4.0118 -5.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5664 -1.4411 -5.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8779 -2.4424 -4.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4177 -1.9089 -2.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0355 0.5900 -4.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6190 2.0894 -4.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2029 4.9190 -4.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3121 3.1631 -4.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0777 5.1661 -1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7102 5.0652 -3.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8540 3.3111 -3.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3967 4.4042 -2.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3633 2.1194 -1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7119 2.6679 0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4767 3.8971 -0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5514 1.0874 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1321 2.5125 -0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5876 4.3173 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2052 4.9958 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3239 5.1071 -3.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7727 2.7601 -3.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8864 -0.8094 -0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3776 0.0297 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1922 0.7441 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1232 1.8379 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6870 1.8150 -2.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6866 -0.5385 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3170 0.2525 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8877 -0.5615 -3.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6077 -4.0477 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1416 -3.1949 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7468 -2.4450 -0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8254 1.4384 -3.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4910 1.0780 -2.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0919 2.4790 -2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5798 4.5348 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2048 5.8888 1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4149 6.3971 2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3901 3.7399 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7408 3.7127 4.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4350 3.4422 2.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1043 1.2318 2.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9449 -2.1072 3.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2637 -0.1625 4.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9917 -2.0727 5.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0385 -0.9024 6.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9089 1.8295 7.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3810 2.1997 5.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2020 3.9136 6.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7363 3.4957 4.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6089 3.4957 3.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3195 1.1903 6.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2742 2.1033 8.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5884 -2.8239 4.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2152 -3.9724 2.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
47 45 1 0
45 44 1 0
44 43 1 0
43 7 1 0
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47 48 1 0
6 5 1 0
62 61 1 0
67 68 1 0
4 5 1 0
65 69 1 0
69 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
23 30 1 0
30 28 1 0
28 26 1 0
26 25 1 0
25 24 1 0
23 24 1 6
26 27 1 0
30 31 1 0
65 66 1 1
10 11 1 0
65 67 1 0
69 70 1 0
71 60 1 0
60 58 1 0
10 9 1 0
11 13 1 0
13 14 1 0
41 9 1 0
41 14 1 0
49 56 1 0
56 54 1 0
54 52 1 0
52 51 1 0
41 40 1 0
14 15 2 0
15 16 1 0
17 16 1 0
40 17 1 0
51 50 1 0
50 49 1 0
52 53 1 0
40 39 1 0
17 18 1 0
36 38 1 0
38 39 1 0
36 18 1 0
54 55 1 0
56 57 1 0
58 4 1 0
18 19 1 0
19 21 1 0
35 36 1 0
4 3 1 0
41 42 1 1
11 12 1 0
9 8 1 0
35 21 1 0
3 2 1 0
2 71 1 0
21 22 1 0
23 32 1 0
32 35 1 0
32 33 1 0
60 61 1 0
33 34 1 0
7 6 1 0
36 37 1 1
6 47 1 0
19 20 2 0
71 72 1 0
2 1 1 0
58 59 1 0
49 48 1 0
7 8 1 0
23 22 1 0
28 29 1 0
69143 1 6
62136 1 1
64137 1 0
64138 1 0
66139 1 0
67140 1 0
67141 1 0
70144 1 0
59134 1 0
72146 1 0
71145 1 1
4 77 1 1
1 73 1 0
1 74 1 0
1 75 1 0
2 76 1 6
58133 1 6
60135 1 1
68142 1 0
57132 1 0
49124 1 6
52127 1 1
53128 1 0
54129 1 6
55130 1 0
56131 1 1
51125 1 0
51126 1 0
46122 1 0
7 79 1 1
45121 1 6
47123 1 6
6 78 1 1
44119 1 0
44120 1 0
29100 1 0
26 95 1 1
27 96 1 0
27 97 1 0
27 98 1 0
28 99 1 6
30101 1 1
31102 1 0
25 93 1 0
25 94 1 0
12 84 1 0
10 81 1 0
10 82 1 0
11 83 1 6
13 85 1 0
13 86 1 0
9 80 1 6
15 87 1 0
16 88 1 0
16 89 1 0
40115 1 6
17 90 1 1
38111 1 0
38112 1 0
39113 1 0
39114 1 0
18 91 1 6
42116 1 0
42117 1 0
42118 1 0
35107 1 6
21 92 1 6
32103 1 1
33104 1 0
33105 1 0
34106 1 0
37108 1 0
37109 1 0
37110 1 0
M END
PDB for NP0024871 (trikamsteroside D)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 0.454 -1.152 2.935 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.578 -2.264 2.779 0.00 0.00 C+0 HETATM 3 O UNK 0 -1.527 -1.972 1.749 0.00 0.00 O+0 HETATM 4 C UNK 0 -2.451 -0.934 2.066 0.00 0.00 C+0 HETATM 5 O UNK 0 -3.360 -0.803 0.969 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.804 -0.040 -0.121 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.652 -0.942 -1.370 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.297 -1.397 -1.420 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.931 -2.202 -2.545 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.740 -3.510 -2.567 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.329 -4.422 -3.715 0.00 0.00 C+0 HETATM 12 O UNK 0 -2.079 -5.633 -3.620 0.00 0.00 O+0 HETATM 13 C UNK 0 0.164 -4.730 -3.668 0.00 0.00 C+0 HETATM 14 C UNK 0 0.987 -3.463 -3.620 0.00 0.00 C+0 HETATM 15 C UNK 0 1.956 -3.267 -4.530 0.00 0.00 C+0 HETATM 16 C UNK 0 2.866 -2.084 -4.561 0.00 0.00 C+0 HETATM 17 C UNK 0 2.874 -1.302 -3.240 0.00 0.00 C+0 HETATM 18 C UNK 0 3.574 0.043 -3.422 0.00 0.00 C+0 HETATM 19 C UNK 0 5.032 0.136 -3.814 0.00 0.00 C+0 HETATM 20 O UNK 0 5.696 -0.762 -4.310 0.00 0.00 O+0 HETATM 21 C UNK 0 5.544 1.549 -3.517 0.00 0.00 C+0 HETATM 22 O UNK 0 6.747 1.704 -2.790 0.00 0.00 O+0 HETATM 23 C UNK 0 6.633 2.970 -2.108 0.00 0.00 C+0 HETATM 24 O UNK 0 6.848 4.051 -3.025 0.00 0.00 O+0 HETATM 25 C UNK 0 8.162 4.067 -3.591 0.00 0.00 C+0 HETATM 26 C UNK 0 9.233 4.214 -2.513 0.00 0.00 C+0 HETATM 27 C UNK 0 10.629 4.248 -3.133 0.00 0.00 C+0 HETATM 28 C UNK 0 9.088 3.081 -1.497 0.00 0.00 C+0 HETATM 29 O UNK 0 9.992 3.287 -0.405 0.00 0.00 O+0 HETATM 30 C UNK 0 7.655 3.017 -0.953 0.00 0.00 C+0 HETATM 31 O UNK 0 7.551 1.864 -0.099 0.00 0.00 O+0 HETATM 32 C UNK 0 5.172 2.992 -1.602 0.00 0.00 C+0 HETATM 33 C UNK 0 4.583 4.391 -1.418 0.00 0.00 C+0 HETATM 34 O UNK 0 4.437 5.084 -2.649 0.00 0.00 O+0 HETATM 35 C UNK 0 4.424 2.148 -2.642 0.00 0.00 C+0 HETATM 36 C UNK 0 3.614 0.908 -2.141 0.00 0.00 C+0 HETATM 37 C UNK 0 4.307 0.179 -0.955 0.00 0.00 C+0 HETATM 38 C UNK 0 2.163 1.224 -1.771 0.00 0.00 C+0 HETATM 39 C UNK 0 1.346 -0.062 -1.560 0.00 0.00 C+0 HETATM 40 C UNK 0 1.404 -1.067 -2.750 0.00 0.00 C+0 HETATM 41 C UNK 0 0.636 -2.447 -2.513 0.00 0.00 C+0 HETATM 42 C UNK 0 1.056 -3.063 -1.154 0.00 0.00 C+0 HETATM 43 O UNK 0 -3.051 -0.286 -2.579 0.00 0.00 O+0 HETATM 44 C UNK 0 -2.584 1.056 -2.654 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.253 1.940 -1.598 0.00 0.00 C+0 HETATM 46 O UNK 0 -2.312 2.929 -1.164 0.00 0.00 O+0 HETATM 47 C UNK 0 -3.771 1.112 -0.409 0.00 0.00 C+0 HETATM 48 O UNK 0 -3.893 1.899 0.797 0.00 0.00 O+0 HETATM 49 C UNK 0 -5.016 2.778 0.806 0.00 0.00 C+0 HETATM 50 O UNK 0 -4.654 3.970 0.106 0.00 0.00 O+0 HETATM 51 C UNK 0 -5.705 4.938 0.107 0.00 0.00 C+0 HETATM 52 C UNK 0 -6.059 5.375 1.526 0.00 0.00 C+0 HETATM 53 O UNK 0 -7.152 6.292 1.508 0.00 0.00 O+0 HETATM 54 C UNK 0 -6.428 4.150 2.361 0.00 0.00 C+0 HETATM 55 O UNK 0 -6.629 4.552 3.726 0.00 0.00 O+0 HETATM 56 C UNK 0 -5.334 3.088 2.282 0.00 0.00 C+0 HETATM 57 O UNK 0 -5.791 1.934 3.001 0.00 0.00 O+0 HETATM 58 C UNK 0 -3.283 -1.261 3.322 0.00 0.00 C+0 HETATM 59 O UNK 0 -4.137 -0.143 3.649 0.00 0.00 O+0 HETATM 60 C UNK 0 -2.366 -1.635 4.504 0.00 0.00 C+0 HETATM 61 O UNK 0 -1.701 -0.460 4.994 0.00 0.00 O+0 HETATM 62 C UNK 0 -2.142 -0.066 6.293 0.00 0.00 C+0 HETATM 63 O UNK 0 -3.529 0.330 6.234 0.00 0.00 O+0 HETATM 64 C UNK 0 -3.603 1.732 6.553 0.00 0.00 C+0 HETATM 65 C UNK 0 -2.219 2.315 6.311 0.00 0.00 C+0 HETATM 66 O UNK 0 -1.963 3.463 7.135 0.00 0.00 O+0 HETATM 67 C UNK 0 -2.023 2.712 4.840 0.00 0.00 C+0 HETATM 68 O UNK 0 -0.716 3.276 4.695 0.00 0.00 O+0 HETATM 69 C UNK 0 -1.334 1.155 6.755 0.00 0.00 C+0 HETATM 70 O UNK 0 -1.226 1.160 8.192 0.00 0.00 O+0 HETATM 71 C UNK 0 -1.315 -2.667 4.070 0.00 0.00 C+0 HETATM 72 O UNK 0 -1.980 -3.923 3.850 0.00 0.00 O+0 HETATM 73 H UNK 0 1.208 -1.422 3.680 0.00 0.00 H+0 HETATM 74 H UNK 0 0.015 -0.194 3.223 0.00 0.00 H+0 HETATM 75 H UNK 0 0.960 -0.978 1.979 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.036 -3.148 2.419 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.937 0.023 2.220 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.827 0.374 0.165 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.305 -1.812 -1.244 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.159 -1.643 -3.462 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.661 -4.031 -1.604 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.811 -3.301 -2.674 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.587 -3.947 -4.669 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.838 -6.187 -4.383 0.00 0.00 H+0 HETATM 85 H UNK 0 0.393 -5.360 -2.801 0.00 0.00 H+0 HETATM 86 H UNK 0 0.424 -5.348 -4.538 0.00 0.00 H+0 HETATM 87 H UNK 0 2.137 -4.012 -5.303 0.00 0.00 H+0 HETATM 88 H UNK 0 2.566 -1.441 -5.397 0.00 0.00 H+0 HETATM 89 H UNK 0 3.878 -2.442 -4.779 0.00 0.00 H+0 HETATM 90 H UNK 0 3.418 -1.909 -2.507 0.00 0.00 H+0 HETATM 91 H UNK 0 3.035 0.590 -4.214 0.00 0.00 H+0 HETATM 92 H UNK 0 5.619 2.089 -4.468 0.00 0.00 H+0 HETATM 93 H UNK 0 8.203 4.919 -4.278 0.00 0.00 H+0 HETATM 94 H UNK 0 8.312 3.163 -4.194 0.00 0.00 H+0 HETATM 95 H UNK 0 9.078 5.166 -1.987 0.00 0.00 H+0 HETATM 96 H UNK 0 10.710 5.065 -3.858 0.00 0.00 H+0 HETATM 97 H UNK 0 10.854 3.311 -3.654 0.00 0.00 H+0 HETATM 98 H UNK 0 11.397 4.404 -2.369 0.00 0.00 H+0 HETATM 99 H UNK 0 9.363 2.119 -1.949 0.00 0.00 H+0 HETATM 100 H UNK 0 9.712 2.668 0.298 0.00 0.00 H+0 HETATM 101 H UNK 0 7.477 3.897 -0.323 0.00 0.00 H+0 HETATM 102 H UNK 0 7.551 1.087 -0.695 0.00 0.00 H+0 HETATM 103 H UNK 0 5.132 2.513 -0.622 0.00 0.00 H+0 HETATM 104 H UNK 0 3.588 4.317 -0.967 0.00 0.00 H+0 HETATM 105 H UNK 0 5.205 4.996 -0.750 0.00 0.00 H+0 HETATM 106 H UNK 0 5.324 5.107 -3.064 0.00 0.00 H+0 HETATM 107 H UNK 0 3.773 2.760 -3.279 0.00 0.00 H+0 HETATM 108 H UNK 0 3.886 -0.809 -0.755 0.00 0.00 H+0 HETATM 109 H UNK 0 5.378 0.030 -1.127 0.00 0.00 H+0 HETATM 110 H UNK 0 4.192 0.744 -0.024 0.00 0.00 H+0 HETATM 111 H UNK 0 2.123 1.838 -0.863 0.00 0.00 H+0 HETATM 112 H UNK 0 1.687 1.815 -2.565 0.00 0.00 H+0 HETATM 113 H UNK 0 1.687 -0.539 -0.637 0.00 0.00 H+0 HETATM 114 H UNK 0 0.317 0.253 -1.377 0.00 0.00 H+0 HETATM 115 H UNK 0 0.888 -0.562 -3.582 0.00 0.00 H+0 HETATM 116 H UNK 0 0.608 -4.048 -0.985 0.00 0.00 H+0 HETATM 117 H UNK 0 2.142 -3.195 -1.091 0.00 0.00 H+0 HETATM 118 H UNK 0 0.747 -2.445 -0.306 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.825 1.438 -3.652 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.491 1.078 -2.579 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.092 2.479 -2.054 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.799 3.468 -0.505 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.752 0.677 -0.644 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.877 2.294 0.327 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.580 4.535 -0.419 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.370 5.803 -0.476 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.205 5.889 1.984 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.415 6.397 2.445 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.390 3.740 2.030 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.741 3.713 4.219 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.435 3.442 2.801 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.104 1.232 2.902 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.945 -2.107 3.101 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.264 -0.163 4.622 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.992 -2.073 5.293 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.038 -0.902 6.995 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.909 1.829 7.601 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.381 2.200 5.940 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.202 3.914 6.710 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.736 3.496 4.564 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.130 1.877 4.144 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.609 3.496 3.751 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.320 1.190 6.349 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.274 2.103 8.454 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.588 -2.824 4.875 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.215 -3.972 2.902 0.00 0.00 H+0 CONECT 1 2 73 74 75 CONECT 2 3 71 1 76 CONECT 3 4 2 CONECT 4 5 58 3 77 CONECT 5 6 4 CONECT 6 5 7 47 78 CONECT 7 43 6 8 79 CONECT 8 9 7 CONECT 9 10 41 8 80 CONECT 10 11 9 81 82 CONECT 11 10 13 12 83 CONECT 12 11 84 CONECT 13 11 14 85 86 CONECT 14 13 41 15 CONECT 15 14 16 87 CONECT 16 15 17 88 89 CONECT 17 16 40 18 90 CONECT 18 17 36 19 91 CONECT 19 18 21 20 CONECT 20 19 CONECT 21 19 35 22 92 CONECT 22 21 23 CONECT 23 30 24 32 22 CONECT 24 25 23 CONECT 25 26 24 93 94 CONECT 26 28 25 27 95 CONECT 27 26 96 97 98 CONECT 28 30 26 29 99 CONECT 29 28 100 CONECT 30 23 28 31 101 CONECT 31 30 102 CONECT 32 23 35 33 103 CONECT 33 32 34 104 105 CONECT 34 33 106 CONECT 35 36 21 32 107 CONECT 36 38 18 35 37 CONECT 37 36 108 109 110 CONECT 38 36 39 111 112 CONECT 39 40 38 113 114 CONECT 40 41 17 39 115 CONECT 41 9 14 40 42 CONECT 42 41 116 117 118 CONECT 43 44 7 CONECT 44 45 43 119 120 CONECT 45 47 44 46 121 CONECT 46 45 122 CONECT 47 45 48 6 123 CONECT 48 47 49 CONECT 49 56 50 48 124 CONECT 50 51 49 CONECT 51 52 50 125 126 CONECT 52 54 51 53 127 CONECT 53 52 128 CONECT 54 56 52 55 129 CONECT 55 54 130 CONECT 56 49 54 57 131 CONECT 57 56 132 CONECT 58 60 4 59 133 CONECT 59 58 134 CONECT 60 71 58 61 135 CONECT 61 62 60 CONECT 62 61 69 63 136 CONECT 63 62 64 CONECT 64 63 65 137 138 CONECT 65 69 64 66 67 CONECT 66 65 139 CONECT 67 68 65 140 141 CONECT 68 67 142 CONECT 69 65 62 70 143 CONECT 70 69 144 CONECT 71 60 2 72 145 CONECT 72 71 146 CONECT 73 1 CONECT 74 1 CONECT 75 1 CONECT 76 2 CONECT 77 4 CONECT 78 6 CONECT 79 7 CONECT 80 9 CONECT 81 10 CONECT 82 10 CONECT 83 11 CONECT 84 12 CONECT 85 13 CONECT 86 13 CONECT 87 15 CONECT 88 16 CONECT 89 16 CONECT 90 17 CONECT 91 18 CONECT 92 21 CONECT 93 25 CONECT 94 25 CONECT 95 26 CONECT 96 27 CONECT 97 27 CONECT 98 27 CONECT 99 28 CONECT 100 29 CONECT 101 30 CONECT 102 31 CONECT 103 32 CONECT 104 33 CONECT 105 33 CONECT 106 34 CONECT 107 35 CONECT 108 37 CONECT 109 37 CONECT 110 37 CONECT 111 38 CONECT 112 38 CONECT 113 39 CONECT 114 39 CONECT 115 40 CONECT 116 42 CONECT 117 42 CONECT 118 42 CONECT 119 44 CONECT 120 44 CONECT 121 45 CONECT 122 46 CONECT 123 47 CONECT 124 49 CONECT 125 51 CONECT 126 51 CONECT 127 52 CONECT 128 53 CONECT 129 54 CONECT 130 55 CONECT 131 56 CONECT 132 57 CONECT 133 58 CONECT 134 59 CONECT 135 60 CONECT 136 62 CONECT 137 64 CONECT 138 64 CONECT 139 66 CONECT 140 67 CONECT 141 67 CONECT 142 68 CONECT 143 69 CONECT 144 70 CONECT 145 71 CONECT 146 72 MASTER 0 0 0 0 0 0 0 0 146 0 310 0 END SMILES for NP0024871 (trikamsteroside D)[H]OC([H])([H])[C@@]1([H])[C@@]2([H])[C@@]([H])(O[C@@]11OC([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H])C(=O)[C@@]1([H])[C@]3([H])C([H])([H])C([H])=C4C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[C@]5([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]6([H])OC([H])([H])[C@](O[H])(C([H])([H])O[H])[C@@]6([H])O[H])[C@@]5([H])O[H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]21C([H])([H])[H] INCHI for NP0024871 (trikamsteroside D)InChI=1S/C48H74O24/c1-17-12-66-48(39(60)29(17)54)23(11-49)28-36(72-48)32(57)27-21-6-5-19-9-20(51)10-26(46(19,4)22(21)7-8-45(27,28)3)68-43-38(35(25(53)14-64-43)69-41-33(58)31(56)24(52)13-63-41)71-42-34(59)37(30(55)18(2)67-42)70-44-40(61)47(62,15-50)16-65-44/h5,17-18,20-31,33-44,49-56,58-62H,6-16H2,1-4H3/t17-,18-,20+,21+,22-,23-,24+,25-,26+,27+,28-,29+,30-,31-,33+,34+,35-,36+,37+,38+,39-,40-,41-,42-,43-,44-,45-,46-,47+,48-/m0/s1 3D Structure for NP0024871 (trikamsteroside D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H74O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1035.0960 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1034.45700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1'R,2S,2'S,3S,4R,4'R,5S,7'R,8'R,9'R,12'S,13'R,14'R,16'R)-14'-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-3'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1'R,2S,2'S,3S,4R,4'R,5S,7'R,8'R,9'R,12'S,13'R,14'R,16'R)-14'-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4,16'-trihydroxy-7'-(hydroxymethyl)-5,9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-3'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])[C@@]2([H])[C@@]([H])(O[C@@]11OC([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H])C(=O)[C@@]1([H])[C@]3([H])C([H])([H])C([H])=C4C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[C@]5([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]6([H])OC([H])([H])[C@](O[H])(C([H])([H])O[H])[C@@]6([H])O[H])[C@@]5([H])O[H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]21C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H74O24/c1-17-12-66-48(39(60)29(17)54)23(11-49)28-36(72-48)32(57)27-21-6-5-19-9-20(51)10-26(46(19,4)22(21)7-8-45(27,28)3)68-43-38(35(25(53)14-64-43)69-41-33(58)31(56)24(52)13-63-41)71-42-34(59)37(30(55)18(2)67-42)70-44-40(61)47(62,15-50)16-65-44/h5,17-18,20-31,33-44,49-56,58-62H,6-16H2,1-4H3/t17-,18-,20+,21+,22-,23-,24+,25-,26+,27+,28-,29+,30-,31-,33+,34+,35-,36+,37+,38+,39-,40-,41-,42-,43-,44-,45-,46-,47+,48-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FAMHVDBYLLBZKI-UXELGKJKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Steroidal saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| 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 | C00032415 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 102275767 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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