Showing NP-Card for Trigofoenoside F (NP0049177)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-03-17 21:08:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-03-17 21:08:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0049177 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trigofoenoside F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trigofoenoside F 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. Trigofoenoside F is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, trigofoenoside F has been detected, but not quantified in, fenugreeks and herbs and spices. This could make trigofoenoside F a potential biomarker for the consumption of these foods. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0049177 (Trigofoenoside F)
Mrv0541 02241209152D
74 82 0 0 0 0 999 V2000
4.3815 3.0952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2096 2.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0305 2.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3660 1.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1870 1.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6709 2.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0131 1.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0131 0.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7019 0.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4170 0.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4170 -0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7019 -0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0131 -0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7266 -0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4416 -0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4416 0.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7266 0.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7266 1.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4416 2.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1553 1.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2420 2.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1701 3.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4258 2.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9405 1.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4258 1.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2096 1.4643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9405 0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1553 0.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5224 0.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3434 0.5226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6789 -0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4984 -0.3176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8339 -1.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6547 -1.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9903 -1.9113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3726 -0.8126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1934 -0.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5290 -1.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3498 -1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6854 -2.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0436 -2.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1306 -0.8539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8456 -0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5606 -0.8539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2744 -0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9894 -0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7030 -0.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4180 -0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4180 -1.6789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1330 -2.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1330 -2.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8466 -3.3290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1306 0.7962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8456 0.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5606 0.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5606 1.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2744 0.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9894 0.7962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1330 2.0337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8466 1.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5616 2.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5616 2.8586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5616 0.3837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8466 0.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1330 0.3837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1330 -0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8466 -0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5616 -0.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9903 0.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2753 0.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2753 1.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9903 2.0337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8466 -1.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5616 -2.0914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 23 1 0 0 0 0
2 26 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 29 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 42 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 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
20 24 1 0 0 0 0
20 28 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
27 28 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 37 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 39 1 0 0 0 0
34 35 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 41 1 0 0 0 0
39 40 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 54 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 57 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 66 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 73 1 0 0 0 0
51 52 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 64 1 0 0 0 0
61 62 1 0 0 0 0
61 71 1 0 0 0 0
63 64 1 0 0 0 0
63 70 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 73 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
73 74 1 0 0 0 0
M END
3D SDF for NP0049177 (Trigofoenoside F)
Mrv0541 02241209152D
74 82 0 0 0 0 999 V2000
4.3815 3.0952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2096 2.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0305 2.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3660 1.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1870 1.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6709 2.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0131 1.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0131 0.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7019 0.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4170 0.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4170 -0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7019 -0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0131 -0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7266 -0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4416 -0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4416 0.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7266 0.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7266 1.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4416 2.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1553 1.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2420 2.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1701 3.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4258 2.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9405 1.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4258 1.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2096 1.4643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9405 0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1553 0.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5224 0.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3434 0.5226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6789 -0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4984 -0.3176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8339 -1.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6547 -1.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9903 -1.9113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3726 -0.8126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1934 -0.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5290 -1.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3498 -1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6854 -2.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0436 -2.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1306 -0.8539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8456 -0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5606 -0.8539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2744 -0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9894 -0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7030 -0.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4180 -0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4180 -1.6789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1330 -2.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1330 -2.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8466 -3.3290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1306 0.7962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8456 0.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5606 0.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5606 1.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2744 0.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9894 0.7962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1330 2.0337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8466 1.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5616 2.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5616 2.8586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5616 0.3837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8466 0.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1330 0.3837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1330 -0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8466 -0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5616 -0.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9903 0.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2753 0.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2753 1.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9903 2.0337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8466 -1.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5616 -2.0914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 23 1 0 0 0 0
2 26 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 29 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 42 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 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
20 24 1 0 0 0 0
20 28 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
27 28 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 37 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 39 1 0 0 0 0
34 35 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 41 1 0 0 0 0
39 40 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 54 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 57 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 66 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 73 1 0 0 0 0
51 52 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 64 1 0 0 0 0
61 62 1 0 0 0 0
61 71 1 0 0 0 0
63 64 1 0 0 0 0
63 70 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 73 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
73 74 1 0 0 0 0
M END
> <DATABASE_ID>
NP0049177
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(COC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C51H84O23/c1-20(18-66-45-41(62)38(59)34(55)29(16-52)70-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)69-47-43(64)39(60)36(57)31(72-47)19-67-48-44(40(61)35(56)30(17-53)71-48)73-46-42(63)37(58)33(54)22(3)68-46/h6,20-22,24-48,52-65H,7-19H2,1-5H3
> <INCHI_KEY>
BHXVNJJNKMZPQB-UHFFFAOYSA-N
> <FORMULA>
C51H84O23
> <MOLECULAR_WEIGHT>
1065.1989
> <EXACT_MASS>
1064.540338994
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
113.14739480734374
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-({[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.68
> <JCHEM_LOGP>
-2.2708307343333334
> <ALOGPS_LOGS>
-3.00
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.958512035395422
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.505945933719795
> <JCHEM_PKA_STRONGEST_BASIC>
-3.676506702986135
> <JCHEM_POLAR_SURFACE_AREA>
366.29
> <JCHEM_REFRACTIVITY>
251.8855000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.06e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-({[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0049177 (Trigofoenoside F)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 O UNK 0 8.179 5.778 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 7.858 4.274 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 9.390 4.112 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 10.017 2.705 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 11.549 2.544 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 12.452 3.788 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.024 2.256 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.024 0.716 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.310 1.486 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.645 0.716 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.645 -0.824 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.310 -1.594 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 0.024 -0.824 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 1.356 -1.594 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 2.691 -0.824 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 2.691 0.716 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 1.356 1.486 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 1.356 3.026 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 2.691 3.796 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 4.023 3.026 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 4.185 4.559 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 5.918 6.214 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 6.395 4.748 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 5.489 3.504 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 6.395 2.256 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 7.858 2.733 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 5.489 1.011 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 4.023 1.486 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 12.175 1.137 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 13.708 0.976 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 14.334 -0.431 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 15.864 -0.593 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 16.490 -1.999 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 18.022 -2.161 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 18.649 -3.568 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 11.896 -1.517 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 13.428 -1.676 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 14.054 -3.085 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 15.586 -3.244 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 16.213 -4.651 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 13.148 -4.330 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -3.977 -1.594 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -5.312 -0.824 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -6.646 -1.594 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -7.979 -0.824 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -9.314 -1.594 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -10.646 -0.824 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -11.980 -1.594 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -11.980 -3.134 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -13.315 -3.904 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -13.315 -5.444 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -14.647 -6.214 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 -3.977 1.486 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -5.312 0.716 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.646 1.486 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 -6.646 3.026 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -7.979 0.716 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -9.314 1.486 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -13.315 3.796 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -14.647 3.026 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -15.982 3.796 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -15.982 5.336 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -15.982 0.716 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 -14.647 1.486 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 -13.315 0.716 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -13.315 -0.824 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -14.647 -1.594 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 -15.982 -0.824 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 -18.649 0.716 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -17.314 1.486 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -17.314 3.026 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 -18.649 3.796 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 -14.647 -3.134 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 -15.982 -3.904 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 23 26 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 29 CONECT 6 5 CONECT 7 8 CONECT 8 7 9 13 17 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 42 CONECT 12 11 13 CONECT 13 8 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 28 CONECT 17 8 16 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 24 28 CONECT 21 20 CONECT 22 23 CONECT 23 2 22 24 CONECT 24 20 23 25 CONECT 25 24 26 27 CONECT 26 2 25 CONECT 27 25 28 CONECT 28 16 20 27 CONECT 29 5 30 CONECT 30 29 31 CONECT 31 30 32 37 CONECT 32 31 33 CONECT 33 32 34 39 CONECT 34 33 35 CONECT 35 34 CONECT 36 37 CONECT 37 31 36 38 CONECT 38 37 39 41 CONECT 39 33 38 40 CONECT 40 39 CONECT 41 38 CONECT 42 11 43 CONECT 43 42 44 54 CONECT 44 43 45 CONECT 45 44 46 57 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 66 CONECT 49 48 50 CONECT 50 49 51 73 CONECT 51 50 52 CONECT 52 51 CONECT 53 54 CONECT 54 43 53 55 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 45 55 58 CONECT 58 57 CONECT 59 60 CONECT 60 59 61 64 CONECT 61 60 62 71 CONECT 62 61 CONECT 63 64 70 CONECT 64 60 63 65 CONECT 65 64 66 CONECT 66 48 65 67 CONECT 67 66 68 73 CONECT 68 67 CONECT 69 70 CONECT 70 63 69 71 CONECT 71 61 70 72 CONECT 72 71 CONECT 73 50 67 74 CONECT 74 73 MASTER 0 0 0 0 0 0 0 0 74 0 164 0 END SMILES for NP0049177 (Trigofoenoside F)CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(COC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O INCHI for NP0049177 (Trigofoenoside F)InChI=1S/C51H84O23/c1-20(18-66-45-41(62)38(59)34(55)29(16-52)70-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)69-47-43(64)39(60)36(57)31(72-47)19-67-48-44(40(61)35(56)30(17-53)71-48)73-46-42(63)37(58)33(54)22(3)68-46/h6,20-22,24-48,52-65H,7-19H2,1-5H3 3D Structure for NP0049177 (Trigofoenoside F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H84O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1065.1989 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1064.54034 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-({[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-({[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 94714-56-4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(COC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H84O23/c1-20(18-66-45-41(62)38(59)34(55)29(16-52)70-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)69-47-43(64)39(60)36(57)31(72-47)19-67-48-44(40(61)35(56)30(17-53)71-48)73-46-42(63)37(58)33(54)22(3)68-46/h6,20-22,24-48,52-65H,7-19H2,1-5H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BHXVNJJNKMZPQB-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | HMDB0038615 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB018009 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 131752407 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
