Showing NP-Card for (-)-Kudinoside C (NP0078539)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 23:36:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 23:36:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0078539 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (-)-Kudinoside C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (-)-Kudinoside C is found in Ilex kudingcha. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0078539 ((-)-Kudinoside C)
Mrv1652304292201362D
76 85 0 0 1 0 999 V2000
2.1559 0.2538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4579 -0.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3079 -0.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7453 -1.3910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3054 -2.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4793 -2.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9370 -1.3861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9954 -1.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4443 -1.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7399 -0.3348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2376 0.4518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6396 -0.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4260 -0.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9185 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5698 -1.3619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9568 -0.6333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5194 0.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6949 0.0370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2574 0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7813 -0.6042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2188 -1.3036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8318 -2.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0073 -2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0433 -1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4303 -0.5459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9928 0.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1683 0.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2548 -0.5168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6418 0.2118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2043 0.9113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5914 1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4158 1.6690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8533 0.9695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4663 0.2409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5882 -0.6100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2012 -1.3386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0552 -0.7741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0438 -0.2779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8502 -1.2803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7787 -1.8575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9542 -1.8866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1657 -1.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7282 -0.4294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9038 -0.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5167 -1.1871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6778 0.9986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0648 1.7272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6273 2.4267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0144 3.1553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8388 3.1844 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2763 2.4849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8893 1.7564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3268 1.0569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1512 1.0860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5887 0.3866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4132 0.4157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8002 1.1443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3628 1.8437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5383 1.8146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7498 2.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5743 2.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6247 1.1734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8507 -0.2838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2017 -0.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1008 2.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2259 3.9130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5769 3.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7524 3.8256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8029 2.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1012 -2.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7579 -1.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3439 0.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1828 -2.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9256 -2.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9282 0.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3512 1.0554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 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
7 6 1 1 0 0 0
2 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
1 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
7 13 1 0 0 0 0
11 14 1 1 0 0 0
4 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 6 0 0 0
17 18 1 0 0 0 0
3 18 1 0 0 0 0
18 19 1 6 0 0 0
16 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 6 0 0 0
22 23 1 0 0 0 0
15 23 1 0 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
20 27 1 0 0 0 0
25 28 1 6 0 0 0
29 28 1 6 0 0 0
29 30 1 0 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
29 34 1 0 0 0 0
34 35 1 1 0 0 0
36 35 1 1 0 0 0
36 37 1 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 0 0 0 0
36 41 1 0 0 0 0
40 42 1 6 0 0 0
39 43 1 6 0 0 0
38 44 1 6 0 0 0
37 45 1 6 0 0 0
33 46 1 6 0 0 0
47 46 1 6 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
47 52 1 0 0 0 0
52 53 1 1 0 0 0
54 53 1 6 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
54 59 1 0 0 0 0
58 60 1 6 0 0 0
60 61 1 0 0 0 0
57 62 1 1 0 0 0
56 63 1 6 0 0 0
55 64 1 1 0 0 0
51 65 1 6 0 0 0
50 66 1 1 0 0 0
49 67 1 6 0 0 0
67 68 1 0 0 0 0
32 69 1 1 0 0 0
24 70 1 0 0 0 0
24 71 1 0 0 0 0
20 72 1 6 0 0 0
15 73 1 6 0 0 0
4 74 1 1 0 0 0
1 75 1 0 0 0 0
1 76 1 1 0 0 0
M END
3D MOL for NP0078539 ((-)-Kudinoside C)
RDKit 3D
160169 0 0 0 0 0 0 0 0999 V2000
2.4386 -4.0830 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5081 -3.6799 1.3003 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9959 -2.4032 1.5209 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0044 -1.4326 1.4571 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4285 -0.1851 1.3489 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7231 0.4501 0.1604 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4963 0.9288 -0.5296 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6169 -0.0325 -0.9763 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7003 0.2610 -0.6178 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3946 0.6054 -1.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8729 0.6750 -1.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5001 -0.5710 -1.1810 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4160 -1.6487 -2.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8146 -0.8399 0.1031 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3725 -2.0367 0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8563 -2.0605 0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6440 -1.2246 -0.0195 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4150 -2.1876 -0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9132 -0.1872 -0.7754 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6862 0.4186 -1.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0483 0.8440 -1.4872 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8666 0.5246 -2.6063 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5942 0.2616 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8933 0.4262 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8453 1.1583 -0.9108 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5606 0.2720 -1.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3233 2.3183 -1.4583 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9313 1.6913 0.0571 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.7954 2.7015 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2987 2.1825 1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8810 0.9822 2.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5669 -0.1381 1.1887 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9026 -1.3111 1.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4549 -1.4750 1.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7615 -0.4600 0.7343 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1310 0.6003 1.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9446 -0.5602 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3116 -1.7388 0.6740 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7289 0.5435 0.3414 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3137 -0.8636 0.1119 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7387 -2.2019 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9549 -0.6778 1.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9512 1.7298 -1.6094 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0919 3.0307 -1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8268 2.9668 0.2563 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0229 3.1961 1.3613 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6208 1.6697 0.3648 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6657 1.7333 -0.5219 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9327 1.7565 0.0520 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4526 3.0162 -0.2472 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9877 3.0730 -1.5247 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0321 4.5121 -2.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8291 5.2319 -1.1629 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3416 2.1620 -2.5194 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0250 2.3104 -3.7265 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5258 0.7311 -2.0801 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3785 0.0365 -2.4607 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7370 0.6492 -0.5612 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0247 0.5694 -0.2091 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5592 -0.5353 0.3748 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0530 -0.3510 1.6394 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3790 -0.0514 1.6705 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7194 0.7109 2.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0670 0.9874 2.9214 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7656 0.7195 0.4404 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0425 1.2733 0.5261 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7668 -0.2882 -0.7002 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6464 0.4327 -1.8844 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5788 -1.2273 -0.5580 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0312 -2.3737 0.0816 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7984 -1.5587 2.7315 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9871 -0.8761 2.7411 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0757 -3.0203 3.0580 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3773 -3.1664 3.4897 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8929 -3.8821 1.8224 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1471 -5.1927 2.1775 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3777 -4.6095 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5471 -4.7209 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.6521 -1.7038 0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3318 -0.2851 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9193 1.6212 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7014 1.2225 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0452 -0.0772 -2.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2830 0.7121 -2.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1564 1.5875 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.0005 -0.9745 1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0652 1.5714 3.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 6
12 14 1 0
14 15 1 0
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17 19 1 0
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32 37 1 0
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52 53 1 0
51 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
62 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
4 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
75 2 1 0
47 6 1 0
58 49 1 0
69 60 1 0
40 9 1 0
19 12 1 0
35 23 1 0
35 17 1 0
32 24 1 0
39 28 1 0
1 77 1 0
1 78 1 0
1 79 1 0
2 80 1 1
4 81 1 6
6 82 1 6
7 83 1 1
9 84 1 1
10 85 1 0
10 86 1 0
11 87 1 0
11 88 1 0
13 89 1 0
13 90 1 0
13 91 1 0
14 92 1 1
15 93 1 0
15 94 1 0
16 95 1 0
16 96 1 0
18 97 1 0
18 98 1 0
18 99 1 0
19100 1 1
20101 1 0
20102 1 0
21103 1 1
22104 1 0
26105 1 0
26106 1 0
26107 1 0
27108 1 0
29109 1 0
29110 1 0
29111 1 0
30112 1 0
30113 1 0
31114 1 0
31115 1 0
33116 1 0
33117 1 0
34118 1 0
34119 1 0
36120 1 0
36121 1 0
36122 1 0
41123 1 0
41124 1 0
41125 1 0
42126 1 0
42127 1 0
42128 1 0
44129 1 0
44130 1 0
45131 1 6
46132 1 0
47133 1 1
49134 1 1
51135 1 1
52136 1 0
52137 1 0
53138 1 0
54139 1 6
55140 1 0
56141 1 6
57142 1 0
58143 1 1
60144 1 1
62145 1 1
63146 1 0
63147 1 0
64148 1 0
65149 1 6
66150 1 0
67151 1 6
68152 1 0
69153 1 6
70154 1 0
71155 1 1
72156 1 0
73157 1 1
74158 1 0
75159 1 6
76160 1 0
M END
3D SDF for NP0078539 ((-)-Kudinoside C)
Mrv1652304292201362D
76 85 0 0 1 0 999 V2000
2.1559 0.2538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4579 -0.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3079 -0.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7453 -1.3910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3054 -2.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4793 -2.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9370 -1.3861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9954 -1.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4443 -1.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7399 -0.3348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2376 0.4518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6396 -0.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4260 -0.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9185 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5698 -1.3619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9568 -0.6333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5194 0.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6949 0.0370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2574 0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7813 -0.6042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2188 -1.3036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8318 -2.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0073 -2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0433 -1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4303 -0.5459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9928 0.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1683 0.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2548 -0.5168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6418 0.2118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2043 0.9113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5914 1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4158 1.6690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8533 0.9695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4663 0.2409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5882 -0.6100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2012 -1.3386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0552 -0.7741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0438 -0.2779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8502 -1.2803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7787 -1.8575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9542 -1.8866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1657 -1.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7282 -0.4294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9038 -0.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5167 -1.1871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6778 0.9986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0648 1.7272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6273 2.4267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0144 3.1553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8388 3.1844 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2763 2.4849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8893 1.7564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3268 1.0569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1512 1.0860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5887 0.3866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4132 0.4157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8002 1.1443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3628 1.8437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5383 1.8146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7498 2.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5743 2.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6247 1.1734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8507 -0.2838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2017 -0.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1008 2.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2259 3.9130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5769 3.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7524 3.8256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8029 2.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1012 -2.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7579 -1.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3439 0.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1828 -2.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9256 -2.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9282 0.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3512 1.0554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 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
7 6 1 1 0 0 0
2 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
1 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
7 13 1 0 0 0 0
11 14 1 1 0 0 0
4 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 6 0 0 0
17 18 1 0 0 0 0
3 18 1 0 0 0 0
18 19 1 6 0 0 0
16 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 6 0 0 0
22 23 1 0 0 0 0
15 23 1 0 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
20 27 1 0 0 0 0
25 28 1 6 0 0 0
29 28 1 6 0 0 0
29 30 1 0 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
29 34 1 0 0 0 0
34 35 1 1 0 0 0
36 35 1 1 0 0 0
36 37 1 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 0 0 0 0
36 41 1 0 0 0 0
40 42 1 6 0 0 0
39 43 1 6 0 0 0
38 44 1 6 0 0 0
37 45 1 6 0 0 0
33 46 1 6 0 0 0
47 46 1 6 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
47 52 1 0 0 0 0
52 53 1 1 0 0 0
54 53 1 6 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
54 59 1 0 0 0 0
58 60 1 6 0 0 0
60 61 1 0 0 0 0
57 62 1 1 0 0 0
56 63 1 6 0 0 0
55 64 1 1 0 0 0
51 65 1 6 0 0 0
50 66 1 1 0 0 0
49 67 1 6 0 0 0
67 68 1 0 0 0 0
32 69 1 1 0 0 0
24 70 1 0 0 0 0
24 71 1 0 0 0 0
20 72 1 6 0 0 0
15 73 1 6 0 0 0
4 74 1 1 0 0 0
1 75 1 0 0 0 0
1 76 1 1 0 0 0
M END
> <DATABASE_ID>
NP0078539
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4C[C@@H](O)C4=C6[C@](C)(O)[C@]7(C)CC[C@@]6(CC[C@@]54C)C(=O)O7)C3(C)C)OC[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C53H84O23/c1-21-30(58)33(61)36(64)42(69-21)75-40-38(73-45-39(35(63)32(60)25(19-55)71-45)74-43-37(65)34(62)31(59)24(18-54)70-43)23(57)20-68-44(40)72-28-10-11-48(4)26(47(28,2)3)9-12-49(5)27(48)17-22(56)29-41-52(8,67)51(7)14-16-53(41,46(66)76-51)15-13-50(29,49)6/h21-28,30-40,42-45,54-65,67H,9-20H2,1-8H3/t21-,22+,23+,24+,25+,26-,27+,28-,30?,31+,32+,33+,34-,35-,36+,37+,38-,39+,40+,42-,43-,44-,45-,48-,49+,50+,51-,52-,53+/m0/s1
> <INCHI_KEY>
OKFRAIRVSPMCCP-VVMRBZSPSA-N
> <FORMULA>
C53H84O23
> <MOLECULAR_WEIGHT>
1089.232
> <EXACT_MASS>
1088.540338965
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
160
> <JCHEM_AVERAGE_POLARIZABILITY>
113.22580477227395
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,4S,5R,8R,10S,13R,14R,16R,19S,20S)-10-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-17-en-22-one
> <ALOGPS_LOGP>
0.19
> <JCHEM_LOGP>
-1.7528895613333333
> <ALOGPS_LOGS>
-2.72
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.32020572189673
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.852339226951175
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294462256
> <JCHEM_POLAR_SURFACE_AREA>
363.13000000000005
> <JCHEM_REFRACTIVITY>
256.65790000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.08e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5R,8R,10S,13R,14R,16R,19S,20S)-10-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-17-en-22-one
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0078539 ((-)-Kudinoside C)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 C UNK 0 4.024 0.474 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 4.588 -1.158 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 6.175 -1.291 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 6.991 -2.597 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 6.170 -3.975 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 4.628 -3.838 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 3.616 -2.587 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 1.858 -2.280 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 0.829 -3.426 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 1.381 -0.625 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 2.310 0.843 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 3.061 -0.250 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 2.662 -1.541 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 1.715 2.263 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 8.530 -2.542 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 9.253 -1.182 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 8.436 0.124 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 6.897 0.069 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 6.081 1.375 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 10.792 -1.128 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 11.608 -2.433 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 10.886 -3.793 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 9.347 -3.848 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 13.147 -2.379 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 13.870 -1.019 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 13.053 0.287 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 11.514 0.232 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 15.409 -0.965 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 16.131 0.395 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 15.315 1.701 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 16.037 3.061 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 17.576 3.115 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 18.393 1.810 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 17.670 0.450 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 17.898 -1.139 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 17.176 -2.499 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 18.770 -1.445 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 20.615 -0.519 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 20.254 -2.390 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 20.120 -3.467 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 18.581 -3.522 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 20.843 -2.107 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 20.026 -0.802 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 18.487 -0.856 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 17.765 -2.216 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 19.932 1.864 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 20.654 3.224 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 19.838 4.530 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 20.560 5.890 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 22.099 5.944 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 22.916 4.639 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 22.193 3.279 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 23.010 1.973 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 24.549 2.027 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 25.366 0.722 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 26.905 0.776 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 27.627 2.136 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 26.810 3.442 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 25.271 3.387 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 27.533 4.802 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 29.072 4.856 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 29.166 2.190 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 27.721 -0.530 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 24.643 -0.638 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 24.455 4.693 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 22.822 7.304 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 19.744 7.196 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 18.205 7.141 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 18.299 4.475 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 13.255 -3.915 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 14.481 -3.149 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 9.975 0.178 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 7.808 -3.902 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 7.328 -4.099 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 5.466 1.015 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 4.389 1.970 0.000 0.00 0.00 O+0 CONECT 1 2 11 75 76 CONECT 2 1 3 7 CONECT 3 2 4 18 CONECT 4 3 5 15 74 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 2 8 13 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 CONECT 11 10 1 12 14 CONECT 12 11 13 CONECT 13 12 7 CONECT 14 11 CONECT 15 4 16 23 73 CONECT 16 15 17 20 CONECT 17 16 18 CONECT 18 17 3 19 CONECT 19 18 CONECT 20 16 21 27 72 CONECT 21 20 22 24 CONECT 22 21 23 CONECT 23 22 15 CONECT 24 21 25 70 71 CONECT 25 24 26 28 CONECT 26 25 27 CONECT 27 26 20 CONECT 28 25 29 CONECT 29 28 30 34 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 69 CONECT 33 32 34 46 CONECT 34 33 29 35 CONECT 35 34 36 CONECT 36 35 37 41 CONECT 37 36 38 45 CONECT 38 37 39 44 CONECT 39 38 40 43 CONECT 40 39 41 42 CONECT 41 40 36 CONECT 42 40 CONECT 43 39 CONECT 44 38 CONECT 45 37 CONECT 46 33 47 CONECT 47 46 48 52 CONECT 48 47 49 CONECT 49 48 50 67 CONECT 50 49 51 66 CONECT 51 50 52 65 CONECT 52 51 47 53 CONECT 53 52 54 CONECT 54 53 55 59 CONECT 55 54 56 64 CONECT 56 55 57 63 CONECT 57 56 58 62 CONECT 58 57 59 60 CONECT 59 58 54 CONECT 60 58 61 CONECT 61 60 CONECT 62 57 CONECT 63 56 CONECT 64 55 CONECT 65 51 CONECT 66 50 CONECT 67 49 68 CONECT 68 67 CONECT 69 32 CONECT 70 24 CONECT 71 24 CONECT 72 20 CONECT 73 15 CONECT 74 4 CONECT 75 1 CONECT 76 1 MASTER 0 0 0 0 0 0 0 0 76 0 170 0 END SMILES for NP0078539 ((-)-Kudinoside C)C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4C[C@@H](O)C4=C6[C@](C)(O)[C@]7(C)CC[C@@]6(CC[C@@]54C)C(=O)O7)C3(C)C)OC[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O INCHI for NP0078539 ((-)-Kudinoside C)InChI=1S/C53H84O23/c1-21-30(58)33(61)36(64)42(69-21)75-40-38(73-45-39(35(63)32(60)25(19-55)71-45)74-43-37(65)34(62)31(59)24(18-54)70-43)23(57)20-68-44(40)72-28-10-11-48(4)26(47(28,2)3)9-12-49(5)27(48)17-22(56)29-41-52(8,67)51(7)14-16-53(41,46(66)76-51)15-13-50(29,49)6/h21-28,30-40,42-45,54-65,67H,9-20H2,1-8H3/t21-,22+,23+,24+,25+,26-,27+,28-,30?,31+,32+,33+,34-,35-,36+,37+,38-,39+,40+,42-,43-,44-,45-,48-,49+,50+,51-,52-,53+/m0/s1 3D Structure for NP0078539 ((-)-Kudinoside C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C53H84O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1089.2320 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1088.54034 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,4S,5R,8R,10S,13R,14R,16R,19S,20S)-10-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-17-en-22-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,4S,5R,8R,10S,13R,14R,16R,19S,20S)-10-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-17-en-22-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4C[C@@H](O)C4=C6[C@](C)(O)[C@]7(C)CC[C@@]6(CC[C@@]54C)C(=O)O7)C3(C)C)OC[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H84O23/c1-21-30(58)33(61)36(64)42(69-21)75-40-38(73-45-39(35(63)32(60)25(19-55)71-45)74-43-37(65)34(62)31(59)24(18-54)70-43)23(57)20-68-44(40)72-28-10-11-48(4)26(47(28,2)3)9-12-49(5)27(48)17-22(56)29-41-52(8,67)51(7)14-16-53(41,46(66)76-51)15-13-50(29,49)6/h21-28,30-40,42-45,54-65,67H,9-20H2,1-8H3/t21-,22+,23+,24+,25+,26-,27+,28-,30?,31+,32+,33+,34-,35-,36+,37+,38-,39+,40+,42-,43-,44-,45-,48-,49+,50+,51-,52-,53+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OKFRAIRVSPMCCP-VVMRBZSPSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
