Showing NP-Card for Sarasinoside C6 (NP0332195)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2023-12-05 00:01:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-04-19 09:27:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0332195 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Sarasinoside C6 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0332195 (Sarasinoside C6)
Mrv2104 12052300012D
81 88 0 0 1 0 999 V2000
2.8728 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5619 -3.1408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7447 -3.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2383 -3.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4211 -3.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0853 -4.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2256 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9025 -4.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5492 -4.4435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0683 -2.4895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2580 -2.3340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8390 -1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5218 -1.2340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5486 -0.4095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8479 0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1731 -1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9853 -1.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2655 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0777 -0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6095 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4216 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1376 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1351 -0.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9534 -1.7902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7655 -1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2974 -2.2757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1095 -2.1305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3898 -1.3546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2019 -1.2094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4822 -0.4334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9504 0.1973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1383 0.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8580 -0.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6064 0.6828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2943 -0.2882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5746 0.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8261 -0.9189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6383 -0.7737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5458 -1.6949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0777 -2.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8898 -2.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4216 -2.8111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2337 -2.6658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.5140 -1.8899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7655 -3.2966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5777 -3.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4852 -4.0725 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.0171 -4.7032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6731 -4.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1413 -3.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7337 -1.8401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6413 -2.7612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4534 -2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3610 -3.5371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8928 -4.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6125 -4.9438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1443 -5.5745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9565 -5.4293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2368 -4.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7049 -4.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0489 -4.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8640 -6.3504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3959 -6.9811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0519 -6.4956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7716 -7.2715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5201 -5.8649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7080 -6.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1762 -5.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8004 -5.0890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5489 -3.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0171 -3.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6731 -2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8610 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3292 -2.0807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0489 -2.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5171 -2.2259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5766 -3.0487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2368 -3.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4247 -3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8928 -2.5163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5330 -3.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 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 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
4 9 2 0 0 0 0
10 2 1 1 0 0 0
10 11 1 6 0 0 0
10 12 1 0 0 0 0
13 12 1 0 0 0 0
13 14 1 6 0 0 0
14 15 1 0 0 0 0
13 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 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
21 23 1 0 0 0 0
24 21 1 0 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
27 26 1 0 0 0 0
27 28 1 6 0 0 0
29 28 1 1 0 0 0
30 29 1 0 0 0 0
30 31 1 6 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
30 35 1 0 0 0 0
35 36 1 1 0 0 0
35 37 1 0 0 0 0
37 38 1 6 0 0 0
37 39 1 0 0 0 0
39 40 1 1 0 0 0
40 41 1 0 0 0 0
42 41 1 1 0 0 0
43 42 1 0 0 0 0
43 44 1 6 0 0 0
43 45 1 0 0 0 0
45 46 1 1 0 0 0
45 47 1 0 0 0 0
47 48 1 6 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
42 50 1 0 0 0 0
39 51 1 0 0 0 0
29 51 1 0 0 0 0
27 52 1 0 0 0 0
52 53 1 1 0 0 0
52 54 1 0 0 0 0
54 55 1 6 0 0 0
56 55 1 1 0 0 0
57 56 1 0 0 0 0
57 58 1 6 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 2 0 0 0 0
57 62 1 0 0 0 0
62 63 1 1 0 0 0
62 64 1 0 0 0 0
64 65 1 1 0 0 0
64 66 1 0 0 0 0
66 67 1 1 0 0 0
67 68 1 0 0 0 0
66 69 1 0 0 0 0
56 69 1 0 0 0 0
54 70 1 0 0 0 0
70 71 1 0 0 0 0
26 71 1 0 0 0 0
24 72 1 0 0 0 0
72 73 1 0 0 0 0
74 73 1 0 0 0 0
74 20 1 0 0 0 0
74 75 1 1 0 0 0
74 76 1 0 0 0 0
76 17 1 0 0 0 0
76 77 1 6 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
80 79 1 0 0 0 0
80 16 1 0 0 0 0
10 80 1 0 0 0 0
80 81 1 1 0 0 0
M END
3D SDF for NP0332195 (Sarasinoside C6)
Mrv2104 12052300012D
81 88 0 0 1 0 999 V2000
2.8728 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5619 -3.1408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7447 -3.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2383 -3.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4211 -3.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0853 -4.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2256 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9025 -4.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5492 -4.4435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0683 -2.4895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2580 -2.3340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8390 -1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5218 -1.2340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5486 -0.4095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8479 0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1731 -1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9853 -1.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2655 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0777 -0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6095 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4216 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1376 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1351 -0.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9534 -1.7902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7655 -1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2974 -2.2757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1095 -2.1305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3898 -1.3546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2019 -1.2094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4822 -0.4334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9504 0.1973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1383 0.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8580 -0.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6064 0.6828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2943 -0.2882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5746 0.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8261 -0.9189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6383 -0.7737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5458 -1.6949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0777 -2.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8898 -2.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4216 -2.8111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2337 -2.6658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.5140 -1.8899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7655 -3.2966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5777 -3.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4852 -4.0725 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.0171 -4.7032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6731 -4.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1413 -3.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7337 -1.8401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6413 -2.7612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4534 -2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3610 -3.5371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8928 -4.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6125 -4.9438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1443 -5.5745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9565 -5.4293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2368 -4.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7049 -4.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0489 -4.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8640 -6.3504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3959 -6.9811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0519 -6.4956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7716 -7.2715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5201 -5.8649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7080 -6.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1762 -5.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8004 -5.0890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5489 -3.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0171 -3.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6731 -2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8610 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3292 -2.0807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0489 -2.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5171 -2.2259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5766 -3.0487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2368 -3.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4247 -3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8928 -2.5163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5330 -3.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 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 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
4 9 2 0 0 0 0
10 2 1 1 0 0 0
10 11 1 6 0 0 0
10 12 1 0 0 0 0
13 12 1 0 0 0 0
13 14 1 6 0 0 0
14 15 1 0 0 0 0
13 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 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
21 23 1 0 0 0 0
24 21 1 0 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
27 26 1 0 0 0 0
27 28 1 6 0 0 0
29 28 1 1 0 0 0
30 29 1 0 0 0 0
30 31 1 6 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
30 35 1 0 0 0 0
35 36 1 1 0 0 0
35 37 1 0 0 0 0
37 38 1 6 0 0 0
37 39 1 0 0 0 0
39 40 1 1 0 0 0
40 41 1 0 0 0 0
42 41 1 1 0 0 0
43 42 1 0 0 0 0
43 44 1 6 0 0 0
43 45 1 0 0 0 0
45 46 1 1 0 0 0
45 47 1 0 0 0 0
47 48 1 6 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
42 50 1 0 0 0 0
39 51 1 0 0 0 0
29 51 1 0 0 0 0
27 52 1 0 0 0 0
52 53 1 1 0 0 0
52 54 1 0 0 0 0
54 55 1 6 0 0 0
56 55 1 1 0 0 0
57 56 1 0 0 0 0
57 58 1 6 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 2 0 0 0 0
57 62 1 0 0 0 0
62 63 1 1 0 0 0
62 64 1 0 0 0 0
64 65 1 1 0 0 0
64 66 1 0 0 0 0
66 67 1 1 0 0 0
67 68 1 0 0 0 0
66 69 1 0 0 0 0
56 69 1 0 0 0 0
54 70 1 0 0 0 0
70 71 1 0 0 0 0
26 71 1 0 0 0 0
24 72 1 0 0 0 0
72 73 1 0 0 0 0
74 73 1 0 0 0 0
74 20 1 0 0 0 0
74 75 1 1 0 0 0
74 76 1 0 0 0 0
76 17 1 0 0 0 0
76 77 1 6 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
80 79 1 0 0 0 0
80 16 1 0 0 0 0
10 80 1 0 0 0 0
80 81 1 1 0 0 0
M END
> <DATABASE_ID>
NP0332195
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]1(C[C@H](OC)C2=C3CCC4C(C)(C)[C@H](CC[C@]4(C)[C@@]3(O)CC[C@]12C)O[C@@H]1OC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](C)CC(=O)C=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C56H90N2O22/c1-24(2)17-28(62)18-25(3)30-19-32(72-10)38-29-11-12-36-53(6,7)37(13-14-55(36,9)56(29,71)16-15-54(30,38)8)79-52-48(44(67)35(23-75-52)78-49-39(57-26(4)60)45(68)42(65)33(20-59)76-49)80-50-40(58-27(5)61)46(69)43(66)34(77-50)22-74-51-47(70)41(64)31(63)21-73-51/h17,25,30-37,39-52,59,63-71H,11-16,18-23H2,1-10H3,(H,57,60)(H,58,61)/t25-,30-,31-,32+,33-,34-,35-,36?,37+,39-,40-,41+,42+,43-,44+,45-,46-,47-,48-,49+,50+,51+,52+,54-,55+,56-/m1/s1
> <INCHI_KEY>
FPOMBNMOMRROTQ-ALKWWFLOSA-N
> <FORMULA>
C56H90N2O22
> <MOLECULAR_WEIGHT>
1143.328
> <EXACT_MASS>
1142.598522546
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
170
> <JCHEM_AVERAGE_POLARIZABILITY>
122.71961124939438
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2S,3R,4R,5S,6R)-2-{[(2S,3R,4S,5R)-2-{[(1R,3S,7S,9aS,9bS,11aR)-9b-hydroxy-3-methoxy-6,6,9a,11a-tetramethyl-1-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-1H,2H,3H,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxy}-4,5-dihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-3-yl]acetamide
> <JCHEM_LOGP>
-1.402667132333334
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.053404829003119
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.618893881493896
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265804040847564
> <JCHEM_POLAR_SURFACE_AREA>
360.6400000000001
> <JCHEM_REFRACTIVITY>
278.25930000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,5S,6R)-2-{[(2S,3R,4S,5R)-2-{[(1R,3S,7S,9aS,9bS,11aR)-9b-hydroxy-3-methoxy-6,6,9a,11a-tetramethyl-1-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-1H,2H,3H,4H,5H,5aH,7H,8H,9H,10H,11H-cyclopenta[a]phenanthren-7-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxy}-4,5-dihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-3-yl]acetamide
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0332195 (Sarasinoside C6)HEADER PROTEIN 05-DEC-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 05-DEC-23 0 HETATM 1 C UNK 0 5.363 -7.289 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 4.782 -5.863 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 3.257 -5.652 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.312 -6.868 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 0.786 -6.657 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.159 -7.873 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.421 -9.300 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.685 -7.663 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 2.892 -8.295 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 5.727 -4.647 0.000 0.00 0.00 C+0 HETATM 11 H UNK 0 4.215 -4.357 0.000 0.00 0.00 H+0 HETATM 12 C UNK 0 5.299 -3.168 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 6.574 -2.304 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 6.624 -0.764 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 5.316 0.049 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 7.790 -3.249 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 9.306 -2.978 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 9.829 -1.529 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 11.345 -1.258 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 12.338 -2.436 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 13.854 -2.164 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 13.323 -0.719 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 15.185 -1.391 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 14.846 -3.342 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 16.362 -3.071 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 17.355 -4.248 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 18.871 -3.977 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 19.394 -2.529 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 20.910 -2.257 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 21.433 -0.809 0.000 0.00 0.00 C+0 HETATM 31 N UNK 0 20.441 0.368 0.000 0.00 0.00 N+0 HETATM 32 C UNK 0 18.925 0.097 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 18.402 -1.351 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 17.932 1.274 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 22.949 -0.538 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 23.473 0.910 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 23.942 -1.715 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 25.458 -1.444 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 23.419 -3.164 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 24.412 -4.341 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 25.928 -4.070 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 26.920 -5.247 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 28.436 -4.976 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 28.960 -3.528 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 29.429 -6.154 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 30.945 -5.882 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 28.906 -7.602 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 29.899 -8.779 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 27.390 -7.873 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 26.397 -6.696 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 21.903 -3.435 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 19.864 -5.154 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 21.380 -4.883 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 19.341 -6.603 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 20.333 -7.780 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 19.810 -9.228 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 20.803 -10.406 0.000 0.00 0.00 C+0 HETATM 58 N UNK 0 22.319 -10.135 0.000 0.00 0.00 N+0 HETATM 59 C UNK 0 22.842 -8.686 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 21.849 -7.509 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 24.358 -8.415 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 20.280 -11.854 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 21.272 -13.031 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 18.764 -12.125 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 18.240 -13.574 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 17.771 -10.948 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 16.255 -11.219 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 15.262 -10.042 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 18.294 -9.499 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 17.825 -6.874 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 16.832 -5.696 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 14.323 -4.790 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 12.807 -5.061 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 11.814 -3.884 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 11.291 -5.332 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 10.299 -4.155 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 10.410 -5.691 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 9.775 -5.603 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 8.259 -5.874 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 7.267 -4.697 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 6.595 -6.083 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 10 CONECT 3 2 4 CONECT 4 3 5 9 CONECT 5 4 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 CONECT 9 4 CONECT 10 2 11 12 80 CONECT 11 10 CONECT 12 10 13 CONECT 13 12 14 16 CONECT 14 13 15 CONECT 15 14 CONECT 16 13 17 80 CONECT 17 16 18 76 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 74 CONECT 21 20 22 23 24 CONECT 22 21 CONECT 23 21 CONECT 24 21 25 72 CONECT 25 24 26 CONECT 26 25 27 71 CONECT 27 26 28 52 CONECT 28 27 29 CONECT 29 28 30 51 CONECT 30 29 31 35 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 CONECT 35 30 36 37 CONECT 36 35 CONECT 37 35 38 39 CONECT 38 37 CONECT 39 37 40 51 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 50 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 47 CONECT 46 45 CONECT 47 45 48 49 CONECT 48 47 CONECT 49 47 50 CONECT 50 49 42 CONECT 51 39 29 CONECT 52 27 53 54 CONECT 53 52 CONECT 54 52 55 70 CONECT 55 54 56 CONECT 56 55 57 69 CONECT 57 56 58 62 CONECT 58 57 59 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 CONECT 62 57 63 64 CONECT 63 62 CONECT 64 62 65 66 CONECT 65 64 CONECT 66 64 67 69 CONECT 67 66 68 CONECT 68 67 CONECT 69 66 56 CONECT 70 54 71 CONECT 71 70 26 CONECT 72 24 73 CONECT 73 72 74 CONECT 74 73 20 75 76 CONECT 75 74 CONECT 76 74 17 77 78 CONECT 77 76 CONECT 78 76 79 CONECT 79 78 80 CONECT 80 79 16 10 81 CONECT 81 80 MASTER 0 0 0 0 0 0 0 0 81 0 176 0 END SMILES for NP0332195 (Sarasinoside C6)[H][C@@]1(C[C@H](OC)C2=C3CCC4C(C)(C)[C@H](CC[C@]4(C)[C@@]3(O)CC[C@]12C)O[C@@H]1OC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](C)CC(=O)C=C(C)C INCHI for NP0332195 (Sarasinoside C6)InChI=1S/C56H90N2O22/c1-24(2)17-28(62)18-25(3)30-19-32(72-10)38-29-11-12-36-53(6,7)37(13-14-55(36,9)56(29,71)16-15-54(30,38)8)79-52-48(44(67)35(23-75-52)78-49-39(57-26(4)60)45(68)42(65)33(20-59)76-49)80-50-40(58-27(5)61)46(69)43(66)34(77-50)22-74-51-47(70)41(64)31(63)21-73-51/h17,25,30-37,39-52,59,63-71H,11-16,18-23H2,1-10H3,(H,57,60)(H,58,61)/t25-,30-,31-,32+,33-,34-,35-,36?,37+,39-,40-,41+,42+,43-,44+,45-,46-,47-,48-,49+,50+,51+,52+,54-,55+,56-/m1/s1 3D Structure for NP0332195 (Sarasinoside C6) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H90N2O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1143.3280 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1142.59852 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(2S,3R,4R,5S,6R)-2-{[(2S,3R,4S,5R)-2-{[(1R,3S,7S,9aS,9bS,11aR)-9b-hydroxy-3-methoxy-6,6,9a,11a-tetramethyl-1-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-1H,2H,3H,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxy}-4,5-dihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(2S,3R,4R,5S,6R)-2-{[(2S,3R,4S,5R)-2-{[(1R,3S,7S,9aS,9bS,11aR)-9b-hydroxy-3-methoxy-6,6,9a,11a-tetramethyl-1-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-1H,2H,3H,4H,5H,5aH,7H,8H,9H,10H,11H-cyclopenta[a]phenanthren-7-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxy}-4,5-dihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@]1(C[C@H](OC)C2=C3CCC4C(C)(C)[C@H](CC[C@]4(C)[C@@]3(O)CC[C@]12C)O[C@@H]1OC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](C)CC(=O)C=C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H90N2O22/c1-24(2)17-28(62)18-25(3)30-19-32(72-10)38-29-11-12-36-53(6,7)37(13-14-55(36,9)56(29,71)16-15-54(30,38)8)79-52-48(44(67)35(23-75-52)78-49-39(57-26(4)60)45(68)42(65)33(20-59)76-49)80-50-40(58-27(5)61)46(69)43(66)34(77-50)22-74-51-47(70)41(64)31(63)21-73-51/h17,25,30-37,39-52,59,63-71H,11-16,18-23H2,1-10H3,(H,57,60)(H,58,61)/t25-,30-,31-,32+,33-,34-,35-,36?,37+,39-,40-,41+,42+,43-,44+,45-,46-,47-,48-,49+,50+,51+,52+,54-,55+,56-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FPOMBNMOMRROTQ-ALKWWFLOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
