Showing NP-Card for Sarasinoside C4 (NP0332193)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2023-12-05 00:01:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-04-19 09:27:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0332193 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Sarasinoside C4 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0332193 (Sarasinoside C4)
Mrv2104 12052300012D
80 87 0 0 1 0 999 V2000
4.9830 2.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2939 1.6179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1111 1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6175 2.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4347 2.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9411 2.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6302 3.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7583 2.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3066 2.9205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7875 0.9666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5977 0.8111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0168 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3340 -0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6826 0.2174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1508 0.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9629 0.9934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3228 1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4311 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6190 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3387 0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8705 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5902 -0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7781 -0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2463 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7182 -1.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2793 -0.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0976 0.2673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9098 0.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4416 0.7528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2537 0.6076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5340 -0.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3461 -0.3136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6264 -1.0895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0946 -1.7202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2825 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0022 -0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7507 -2.2057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4385 -1.2347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7188 -2.0106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9704 -0.6040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7825 -0.7492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6901 0.1719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2219 0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0340 0.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5658 1.2881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3779 1.1429 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6582 0.3670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9098 1.7736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7219 1.6284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6295 2.5495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1613 3.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8173 2.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2855 2.0640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8779 0.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7855 1.2383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5976 1.0931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5052 2.0142 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0370 2.6449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7567 3.4208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2886 4.0515 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1007 3.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3810 3.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8492 2.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1931 2.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0083 4.8275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5401 5.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1961 4.9727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9158 5.7486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6643 4.3420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8522 4.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3204 3.8565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9446 3.5660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6931 2.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1613 1.5287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1827 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9948 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5266 0.5577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8069 1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3072 -1.1135 0.0000 O 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
12 13 1 0 0 0 0
14 13 1 0 0 0 0
14 15 1 6 0 0 0
16 14 1 0 0 0 0
10 16 1 0 0 0 0
16 17 1 1 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
14 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
28 25 1 0 0 0 0
28 29 1 1 0 0 0
30 29 1 1 0 0 0
31 30 1 0 0 0 0
31 32 1 6 0 0 0
33 32 1 1 0 0 0
34 33 1 0 0 0 0
34 35 1 6 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 2 0 0 0 0
34 39 1 0 0 0 0
39 40 1 1 0 0 0
39 41 1 0 0 0 0
41 42 1 6 0 0 0
41 43 1 0 0 0 0
43 44 1 1 0 0 0
44 45 1 0 0 0 0
46 45 1 1 0 0 0
47 46 1 0 0 0 0
47 48 1 6 0 0 0
47 49 1 0 0 0 0
49 50 1 1 0 0 0
49 51 1 0 0 0 0
51 52 1 6 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
46 54 1 0 0 0 0
43 55 1 0 0 0 0
33 55 1 0 0 0 0
31 56 1 0 0 0 0
56 57 1 1 0 0 0
56 58 1 0 0 0 0
58 59 1 6 0 0 0
60 59 1 1 0 0 0
61 60 1 0 0 0 0
61 62 1 6 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 2 0 0 0 0
61 66 1 0 0 0 0
66 67 1 1 0 0 0
66 68 1 0 0 0 0
68 69 1 1 0 0 0
68 70 1 0 0 0 0
70 71 1 1 0 0 0
71 72 1 0 0 0 0
70 73 1 0 0 0 0
60 73 1 0 0 0 0
58 74 1 0 0 0 0
74 75 1 0 0 0 0
30 75 1 0 0 0 0
28 76 1 0 0 0 0
76 77 1 0 0 0 0
78 77 1 0 0 0 0
78 24 1 0 0 0 0
78 20 1 0 0 0 0
78 79 1 1 0 0 0
13 80 2 0 0 0 0
M END
3D SDF for NP0332193 (Sarasinoside C4)
Mrv2104 12052300012D
80 87 0 0 1 0 999 V2000
4.9830 2.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2939 1.6179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1111 1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6175 2.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4347 2.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9411 2.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6302 3.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7583 2.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3066 2.9205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7875 0.9666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5977 0.8111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0168 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3340 -0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6826 0.2174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1508 0.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9629 0.9934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3228 1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4311 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6190 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3387 0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8705 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5902 -0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7781 -0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2463 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7182 -1.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2793 -0.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0976 0.2673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9098 0.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4416 0.7528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2537 0.6076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5340 -0.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3461 -0.3136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6264 -1.0895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0946 -1.7202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2825 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0022 -0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7507 -2.2057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4385 -1.2347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7188 -2.0106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9704 -0.6040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7825 -0.7492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6901 0.1719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2219 0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0340 0.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5658 1.2881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3779 1.1429 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6582 0.3670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9098 1.7736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7219 1.6284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6295 2.5495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1613 3.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8173 2.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2855 2.0640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8779 0.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7855 1.2383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5976 1.0931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5052 2.0142 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0370 2.6449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7567 3.4208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2886 4.0515 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1007 3.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3810 3.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8492 2.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1931 2.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0083 4.8275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5401 5.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1961 4.9727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9158 5.7486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6643 4.3420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8522 4.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3204 3.8565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9446 3.5660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6931 2.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1613 1.5287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1827 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9948 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5266 0.5577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8069 1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3072 -1.1135 0.0000 O 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
12 13 1 0 0 0 0
14 13 1 0 0 0 0
14 15 1 6 0 0 0
16 14 1 0 0 0 0
10 16 1 0 0 0 0
16 17 1 1 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
14 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
28 25 1 0 0 0 0
28 29 1 1 0 0 0
30 29 1 1 0 0 0
31 30 1 0 0 0 0
31 32 1 6 0 0 0
33 32 1 1 0 0 0
34 33 1 0 0 0 0
34 35 1 6 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 2 0 0 0 0
34 39 1 0 0 0 0
39 40 1 1 0 0 0
39 41 1 0 0 0 0
41 42 1 6 0 0 0
41 43 1 0 0 0 0
43 44 1 1 0 0 0
44 45 1 0 0 0 0
46 45 1 1 0 0 0
47 46 1 0 0 0 0
47 48 1 6 0 0 0
47 49 1 0 0 0 0
49 50 1 1 0 0 0
49 51 1 0 0 0 0
51 52 1 6 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
46 54 1 0 0 0 0
43 55 1 0 0 0 0
33 55 1 0 0 0 0
31 56 1 0 0 0 0
56 57 1 1 0 0 0
56 58 1 0 0 0 0
58 59 1 6 0 0 0
60 59 1 1 0 0 0
61 60 1 0 0 0 0
61 62 1 6 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 2 0 0 0 0
61 66 1 0 0 0 0
66 67 1 1 0 0 0
66 68 1 0 0 0 0
68 69 1 1 0 0 0
68 70 1 0 0 0 0
70 71 1 1 0 0 0
71 72 1 0 0 0 0
70 73 1 0 0 0 0
60 73 1 0 0 0 0
58 74 1 0 0 0 0
74 75 1 0 0 0 0
30 75 1 0 0 0 0
28 76 1 0 0 0 0
76 77 1 0 0 0 0
78 77 1 0 0 0 0
78 24 1 0 0 0 0
78 20 1 0 0 0 0
78 79 1 1 0 0 0
13 80 2 0 0 0 0
M END
> <DATABASE_ID>
NP0332193
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]1(CC(=O)[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2OC[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)C(C)(C)C1CC3)[C@H](C)CC(=O)C=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C55H86N2O21/c1-23(2)16-27(61)17-24(3)30-18-31(62)38-28-10-11-36-53(6,7)37(13-15-54(36,8)29(28)12-14-55(30,38)9)77-52-48(44(67)35(22-73-52)76-49-39(56-25(4)59)45(68)42(65)33(19-58)74-49)78-50-40(57-26(5)60)46(69)43(66)34(75-50)21-72-51-47(70)41(64)32(63)20-71-51/h16,24,30,32-52,58,63-70H,10-15,17-22H2,1-9H3,(H,56,59)(H,57,60)/t24-,30-,32-,33-,34-,35-,36?,37+,38-,39-,40-,41+,42+,43-,44+,45-,46-,47-,48-,49+,50+,51+,52+,54-,55-/m1/s1
> <INCHI_KEY>
KVCQGVNLTPTKFH-GVXSBMGISA-N
> <FORMULA>
C55H86N2O21
> <MOLECULAR_WEIGHT>
1111.286
> <EXACT_MASS>
1110.572307797
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
164
> <JCHEM_AVERAGE_POLARIZABILITY>
118.94105496112572
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2S,3R,4R,5S,6R)-2-{[(2S,3R,4S,5R)-2-{[(1R,3aR,7S,9aS,11aR)-6,6,9a,11a-tetramethyl-1-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-3-oxo-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,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>
-0.7348408073333379
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.053404829002051
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.618893881493229
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265804040847564
> <JCHEM_POLAR_SURFACE_AREA>
348.25
> <JCHEM_REFRACTIVITY>
271.28580000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,5S,6R)-2-{[(2S,3R,4S,5R)-2-{[(1R,3aR,7S,9aS,11aR)-6,6,9a,11a-tetramethyl-1-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-3-oxo-1H,2H,3aH,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 NP0332193 (Sarasinoside C4)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 9.302 4.447 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 9.882 3.020 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 11.407 2.809 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 12.353 4.025 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 13.878 3.815 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 14.823 5.030 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 14.243 6.457 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 16.349 4.820 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 11.772 5.452 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 8.937 1.804 0.000 0.00 0.00 C+0 HETATM 11 H UNK 0 10.449 1.514 0.000 0.00 0.00 H+0 HETATM 12 C UNK 0 9.365 0.325 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 8.090 -0.539 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 6.874 0.406 0.000 0.00 0.00 C+0 HETATM 15 H UNK 0 5.882 1.583 0.000 0.00 0.00 H+0 HETATM 16 C UNK 0 7.398 1.854 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 8.069 3.240 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 6.405 3.032 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 4.889 2.761 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 4.366 1.312 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 5.358 0.135 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 4.835 -1.314 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 3.319 -1.585 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 2.326 -0.407 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 0.810 -0.678 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 1.341 -2.124 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.521 -1.452 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.182 0.499 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.698 0.228 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.691 1.405 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.207 1.134 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -4.730 -0.314 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -6.246 -0.585 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.769 -2.034 0.000 0.00 0.00 C+0 HETATM 35 N UNK 0 -5.777 -3.211 0.000 0.00 0.00 N+0 HETATM 36 C UNK 0 -4.261 -2.940 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.737 -1.492 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -3.268 -4.117 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -8.285 -2.305 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -8.809 -3.753 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -9.278 -1.127 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -10.794 -1.399 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -8.755 0.321 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -9.748 1.498 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -11.263 1.227 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -12.256 2.404 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -13.772 2.133 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -14.295 0.685 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -14.765 3.311 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -16.281 3.040 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -14.242 4.759 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -15.234 5.936 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -12.726 5.030 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 -11.733 3.853 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -7.239 0.592 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -5.200 2.311 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -6.716 2.040 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -4.676 3.760 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -5.669 4.937 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -5.146 6.386 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -6.139 7.563 0.000 0.00 0.00 C+0 HETATM 62 N UNK 0 -7.655 7.292 0.000 0.00 0.00 N+0 HETATM 63 C UNK 0 -8.178 5.843 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -7.185 4.666 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 -9.694 5.572 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -5.615 9.011 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 -6.608 10.189 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 -4.099 9.282 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 -3.576 10.731 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 -3.107 8.105 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.591 8.376 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 -0.598 7.199 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 -3.630 6.657 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -3.160 4.031 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 -2.168 2.854 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 0.341 1.947 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 1.857 2.218 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 2.850 1.041 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 3.373 2.489 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 8.040 -2.078 0.000 0.00 0.00 O+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 16 CONECT 11 10 CONECT 12 10 13 CONECT 13 12 14 80 CONECT 14 13 15 16 21 CONECT 15 14 CONECT 16 14 10 17 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 CONECT 20 19 21 78 CONECT 21 20 14 22 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 78 CONECT 25 24 26 27 28 CONECT 26 25 CONECT 27 25 CONECT 28 25 29 76 CONECT 29 28 30 CONECT 30 29 31 75 CONECT 31 30 32 56 CONECT 32 31 33 CONECT 33 32 34 55 CONECT 34 33 35 39 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 CONECT 39 34 40 41 CONECT 40 39 CONECT 41 39 42 43 CONECT 42 41 CONECT 43 41 44 55 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 54 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 51 CONECT 50 49 CONECT 51 49 52 53 CONECT 52 51 CONECT 53 51 54 CONECT 54 53 46 CONECT 55 43 33 CONECT 56 31 57 58 CONECT 57 56 CONECT 58 56 59 74 CONECT 59 58 60 CONECT 60 59 61 73 CONECT 61 60 62 66 CONECT 62 61 63 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 CONECT 66 61 67 68 CONECT 67 66 CONECT 68 66 69 70 CONECT 69 68 CONECT 70 68 71 73 CONECT 71 70 72 CONECT 72 71 CONECT 73 70 60 CONECT 74 58 75 CONECT 75 74 30 CONECT 76 28 77 CONECT 77 76 78 CONECT 78 77 24 20 79 CONECT 79 78 CONECT 80 13 MASTER 0 0 0 0 0 0 0 0 80 0 174 0 END SMILES for NP0332193 (Sarasinoside C4)[H][C@@]1(CC(=O)[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2OC[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)C(C)(C)C1CC3)[C@H](C)CC(=O)C=C(C)C INCHI for NP0332193 (Sarasinoside C4)InChI=1S/C55H86N2O21/c1-23(2)16-27(61)17-24(3)30-18-31(62)38-28-10-11-36-53(6,7)37(13-15-54(36,8)29(28)12-14-55(30,38)9)77-52-48(44(67)35(22-73-52)76-49-39(56-25(4)59)45(68)42(65)33(19-58)74-49)78-50-40(57-26(5)60)46(69)43(66)34(75-50)21-72-51-47(70)41(64)32(63)20-71-51/h16,24,30,32-52,58,63-70H,10-15,17-22H2,1-9H3,(H,56,59)(H,57,60)/t24-,30-,32-,33-,34-,35-,36?,37+,38-,39-,40-,41+,42+,43-,44+,45-,46-,47-,48-,49+,50+,51+,52+,54-,55-/m1/s1 3D Structure for NP0332193 (Sarasinoside C4) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H86N2O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1111.2860 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1110.57231 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(2S,3R,4R,5S,6R)-2-{[(2S,3R,4S,5R)-2-{[(1R,3aR,7S,9aS,11aR)-6,6,9a,11a-tetramethyl-1-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-3-oxo-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,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,3aR,7S,9aS,11aR)-6,6,9a,11a-tetramethyl-1-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-3-oxo-1H,2H,3aH,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(CC(=O)[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2OC[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)C(C)(C)C1CC3)[C@H](C)CC(=O)C=C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H86N2O21/c1-23(2)16-27(61)17-24(3)30-18-31(62)38-28-10-11-36-53(6,7)37(13-15-54(36,8)29(28)12-14-55(30,38)9)77-52-48(44(67)35(22-73-52)76-49-39(56-25(4)59)45(68)42(65)33(19-58)74-49)78-50-40(57-26(5)60)46(69)43(66)34(75-50)21-72-51-47(70)41(64)32(63)20-71-51/h16,24,30,32-52,58,63-70H,10-15,17-22H2,1-9H3,(H,56,59)(H,57,60)/t24-,30-,32-,33-,34-,35-,36?,37+,38-,39-,40-,41+,42+,43-,44+,45-,46-,47-,48-,49+,50+,51+,52+,54-,55-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KVCQGVNLTPTKFH-GVXSBMGISA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
