Showing NP-Card for Trigoneoside XIIIa (NP0049063)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-03-17 21:06:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-03-17 21:06:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0049063 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trigoneoside XIIIa | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trigoneoside XIIIa 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. Trigoneoside XIIIa is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, trigoneoside xiiia has been detected, but not quantified in, fenugreeks and herbs and spices. Trigoneoside XIIIa is found in Dioscorea cayenensis , Dioscorea nipponica , Dioscorea parviflora, Dioscorea villosa , Trigonella foenum and Trigonella foenum-graecum L. . This could make trigoneoside xiiia a potential biomarker for the consumption of these foods. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0049063 (Trigoneoside XIIIa)
Mrv0541 02241217112D
85 94 0 0 0 0 999 V2000
-1.0586 0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0586 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3451 -0.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3698 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3698 0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3451 1.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0848 -0.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7984 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7984 0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0848 1.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5134 1.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5134 2.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7984 2.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0848 2.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2971 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7824 1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2971 2.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5675 1.8760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5675 2.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7824 2.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7736 -0.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3698 1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5986 2.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5280 3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3870 2.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7224 1.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5432 1.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0286 2.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8788 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6995 0.9356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7380 3.5080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4886 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4886 0.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2021 1.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9170 0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9170 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2021 -0.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2021 -1.2656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6306 -0.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6306 1.2092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2021 2.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9170 2.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3456 0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3456 -0.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0605 -0.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7741 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7741 0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0605 1.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0605 2.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4890 1.2092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4890 -0.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0605 -1.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7741 -1.6780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4886 -1.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4886 -2.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7736 -2.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0586 -2.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0586 -1.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7736 -1.2656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2021 -2.9154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7736 -3.7404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3451 -2.9154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3451 -1.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0350 0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5496 -0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8851 -1.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7060 -1.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1913 -0.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8558 0.0956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7302 -0.3994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4012 -1.9063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0414 -2.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0108 -0.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3462 -1.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2027 0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9176 1.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6326 0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6326 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9176 -0.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2027 -0.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9176 2.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3462 1.2092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3462 -0.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9176 -1.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6326 -1.6780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 21 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 7 2 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 22 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 23 1 0 0 0 0
13 14 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 25 1 0 0 0 0
19 31 1 0 0 0 0
20 24 1 0 0 0 0
21 32 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 64 1 0 0 0 0
32 33 1 0 0 0 0
32 37 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 41 1 0 0 0 0
35 36 1 0 0 0 0
35 40 1 0 0 0 0
36 37 1 0 0 0 0
36 39 1 0 0 0 0
37 38 1 0 0 0 0
38 54 1 0 0 0 0
40 43 1 0 0 0 0
41 42 1 0 0 0 0
43 44 1 0 0 0 0
43 48 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 52 1 0 0 0 0
46 47 1 0 0 0 0
46 51 1 0 0 0 0
47 48 1 0 0 0 0
47 50 1 0 0 0 0
48 49 1 0 0 0 0
50 75 1 0 0 0 0
52 53 1 0 0 0 0
54 55 1 0 0 0 0
54 59 1 0 0 0 0
55 56 1 0 0 0 0
55 60 1 0 0 0 0
56 57 1 0 0 0 0
56 61 1 0 0 0 0
57 58 1 0 0 0 0
57 62 1 0 0 0 0
58 59 1 0 0 0 0
58 63 1 0 0 0 0
64 65 1 0 0 0 0
64 69 1 0 0 0 0
65 66 1 0 0 0 0
65 70 1 0 0 0 0
66 67 1 0 0 0 0
66 71 1 0 0 0 0
67 68 1 0 0 0 0
67 72 1 0 0 0 0
68 69 1 0 0 0 0
68 73 1 0 0 0 0
73 74 1 0 0 0 0
75 76 1 0 0 0 0
75 80 1 0 0 0 0
76 77 1 0 0 0 0
76 81 1 0 0 0 0
77 78 1 0 0 0 0
77 82 1 0 0 0 0
78 79 1 0 0 0 0
78 83 1 0 0 0 0
79 80 1 0 0 0 0
79 84 1 0 0 0 0
84 85 1 0 0 0 0
M END
3D SDF for NP0049063 (Trigoneoside XIIIa)
Mrv0541 02241217112D
85 94 0 0 0 0 999 V2000
-1.0586 0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0586 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3451 -0.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3698 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3698 0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3451 1.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0848 -0.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7984 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7984 0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0848 1.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5134 1.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5134 2.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7984 2.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0848 2.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2971 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7824 1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2971 2.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5675 1.8760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5675 2.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7824 2.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7736 -0.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3698 1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5986 2.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5280 3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3870 2.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7224 1.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5432 1.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0286 2.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8788 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6995 0.9356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7380 3.5080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4886 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4886 0.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2021 1.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9170 0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9170 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2021 -0.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2021 -1.2656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6306 -0.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6306 1.2092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2021 2.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9170 2.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3456 0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3456 -0.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0605 -0.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7741 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7741 0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0605 1.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0605 2.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4890 1.2092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4890 -0.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0605 -1.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7741 -1.6780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4886 -1.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4886 -2.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7736 -2.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0586 -2.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0586 -1.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7736 -1.2656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2021 -2.9154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7736 -3.7404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3451 -2.9154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3451 -1.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0350 0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5496 -0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8851 -1.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7060 -1.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1913 -0.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8558 0.0956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7302 -0.3994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4012 -1.9063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0414 -2.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0108 -0.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3462 -1.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2027 0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9176 1.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6326 0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6326 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9176 -0.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2027 -0.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9176 2.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3462 1.2092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3462 -0.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9176 -1.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6326 -1.6780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 21 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
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7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 23 1 0 0 0 0
13 14 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 25 1 0 0 0 0
19 31 1 0 0 0 0
20 24 1 0 0 0 0
21 32 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 64 1 0 0 0 0
32 33 1 0 0 0 0
32 37 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 41 1 0 0 0 0
35 36 1 0 0 0 0
35 40 1 0 0 0 0
36 37 1 0 0 0 0
36 39 1 0 0 0 0
37 38 1 0 0 0 0
38 54 1 0 0 0 0
40 43 1 0 0 0 0
41 42 1 0 0 0 0
43 44 1 0 0 0 0
43 48 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 52 1 0 0 0 0
46 47 1 0 0 0 0
46 51 1 0 0 0 0
47 48 1 0 0 0 0
47 50 1 0 0 0 0
48 49 1 0 0 0 0
50 75 1 0 0 0 0
52 53 1 0 0 0 0
54 55 1 0 0 0 0
54 59 1 0 0 0 0
55 56 1 0 0 0 0
55 60 1 0 0 0 0
56 57 1 0 0 0 0
56 61 1 0 0 0 0
57 58 1 0 0 0 0
57 62 1 0 0 0 0
58 59 1 0 0 0 0
58 63 1 0 0 0 0
64 65 1 0 0 0 0
64 69 1 0 0 0 0
65 66 1 0 0 0 0
65 70 1 0 0 0 0
66 67 1 0 0 0 0
66 71 1 0 0 0 0
67 68 1 0 0 0 0
67 72 1 0 0 0 0
68 69 1 0 0 0 0
68 73 1 0 0 0 0
73 74 1 0 0 0 0
75 76 1 0 0 0 0
75 80 1 0 0 0 0
76 77 1 0 0 0 0
76 81 1 0 0 0 0
77 78 1 0 0 0 0
77 82 1 0 0 0 0
78 79 1 0 0 0 0
78 83 1 0 0 0 0
79 80 1 0 0 0 0
79 84 1 0 0 0 0
84 85 1 0 0 0 0
M END
> <DATABASE_ID>
NP0049063
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C57H94O28/c1-21(20-75-50-42(69)40(67)36(63)30(16-58)78-50)8-13-57(74)22(2)34-29(85-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)77-54-49(84-51-43(70)39(66)35(62)23(3)76-51)45(72)47(33(19-61)81-54)82-53-46(73)48(38(65)32(18-60)80-53)83-52-44(71)41(68)37(64)31(17-59)79-52/h6,21-23,25-54,58-74H,7-20H2,1-5H3
> <INCHI_KEY>
GJVYYBVWPSQRTC-UHFFFAOYSA-N
> <FORMULA>
C57H94O28
> <MOLECULAR_WEIGHT>
1227.3395
> <EXACT_MASS>
1226.593162424
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_AVERAGE_POLARIZABILITY>
127.32120240865396
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-({3,5-dihydroxy-2-[(4-hydroxy-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}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-1.23
> <JCHEM_LOGP>
-4.041666379999999
> <ALOGPS_LOGS>
-2.65
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.885927743199924
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.460813414514735
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786119366911016
> <JCHEM_POLAR_SURFACE_AREA>
445.44000000000017
> <JCHEM_REFRACTIVITY>
284.2988
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.75e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-({3,5-dihydroxy-2-[(4-hydroxy-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}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0049063 (Trigoneoside XIIIa)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 C UNK 0 -1.976 1.487 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.976 -0.053 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.644 -0.822 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 0.690 -0.053 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 0.690 1.487 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.644 2.257 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 2.025 -0.822 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 3.357 -0.053 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 3.357 1.487 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 2.025 2.257 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 4.692 2.257 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.692 3.797 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 3.357 4.567 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 2.025 3.797 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 6.155 1.780 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 7.060 3.027 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 6.155 4.272 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 8.526 3.502 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 8.526 5.042 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 7.060 5.519 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 -3.311 -0.822 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 0.690 3.027 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 4.851 5.329 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 6.586 6.982 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 10.056 4.880 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 10.682 3.474 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 12.214 3.314 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 13.120 4.559 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 12.840 1.905 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 14.372 1.746 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 8.844 6.548 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -4.645 -0.053 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -4.645 1.487 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -5.977 2.257 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.312 1.487 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -7.312 -0.053 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.977 -0.822 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -5.977 -2.362 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 -8.644 -0.822 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 -8.644 2.257 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -5.977 3.797 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -7.312 4.567 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -9.978 1.487 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -9.978 -0.053 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -11.313 -0.822 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -12.645 -0.053 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -12.645 1.487 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -11.313 2.257 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -11.313 3.797 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 -13.979 2.257 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 -13.979 -0.822 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -11.313 -2.362 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -12.645 -3.132 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -4.645 -3.132 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.645 -4.672 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.311 -5.442 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -1.976 -4.672 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -1.976 -3.132 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -3.311 -2.362 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 -5.977 -5.442 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -3.311 -6.982 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -0.644 -5.442 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -0.644 -2.362 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 14.999 0.340 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 14.093 -0.907 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 14.719 -2.314 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 16.251 -2.475 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 17.157 -1.228 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 16.531 0.178 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 12.563 -0.746 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 13.816 -3.558 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 16.877 -3.882 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 18.687 -1.390 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 19.313 -2.796 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 -15.312 1.487 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -16.646 2.257 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -17.981 1.487 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -17.981 -0.053 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -16.646 -0.822 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 -15.312 -0.053 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 -16.646 3.797 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 -19.313 2.257 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -19.313 -0.822 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 -16.646 -2.362 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 -17.981 -3.132 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 21 CONECT 3 2 4 CONECT 4 3 5 7 CONECT 5 4 6 10 22 CONECT 6 1 5 CONECT 7 4 8 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 5 9 14 CONECT 11 9 12 15 CONECT 12 11 13 17 23 CONECT 13 12 14 CONECT 14 10 13 CONECT 15 11 16 CONECT 16 15 17 18 CONECT 17 12 16 20 CONECT 18 16 19 CONECT 19 18 20 25 31 CONECT 20 17 19 24 CONECT 21 2 32 CONECT 22 5 CONECT 23 12 CONECT 24 20 CONECT 25 19 26 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 CONECT 30 29 64 CONECT 31 19 CONECT 32 21 33 37 CONECT 33 32 34 CONECT 34 33 35 41 CONECT 35 34 36 40 CONECT 36 35 37 39 CONECT 37 32 36 38 CONECT 38 37 54 CONECT 39 36 CONECT 40 35 43 CONECT 41 34 42 CONECT 42 41 CONECT 43 40 44 48 CONECT 44 43 45 CONECT 45 44 46 52 CONECT 46 45 47 51 CONECT 47 46 48 50 CONECT 48 43 47 49 CONECT 49 48 CONECT 50 47 75 CONECT 51 46 CONECT 52 45 53 CONECT 53 52 CONECT 54 38 55 59 CONECT 55 54 56 60 CONECT 56 55 57 61 CONECT 57 56 58 62 CONECT 58 57 59 63 CONECT 59 54 58 CONECT 60 55 CONECT 61 56 CONECT 62 57 CONECT 63 58 CONECT 64 30 65 69 CONECT 65 64 66 70 CONECT 66 65 67 71 CONECT 67 66 68 72 CONECT 68 67 69 73 CONECT 69 64 68 CONECT 70 65 CONECT 71 66 CONECT 72 67 CONECT 73 68 74 CONECT 74 73 CONECT 75 50 76 80 CONECT 76 75 77 81 CONECT 77 76 78 82 CONECT 78 77 79 83 CONECT 79 78 80 84 CONECT 80 75 79 CONECT 81 76 CONECT 82 77 CONECT 83 78 CONECT 84 79 85 CONECT 85 84 MASTER 0 0 0 0 0 0 0 0 85 0 188 0 END SMILES for NP0049063 (Trigoneoside XIIIa)CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O INCHI for NP0049063 (Trigoneoside XIIIa)InChI=1S/C57H94O28/c1-21(20-75-50-42(69)40(67)36(63)30(16-58)78-50)8-13-57(74)22(2)34-29(85-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)77-54-49(84-51-43(70)39(66)35(62)23(3)76-51)45(72)47(33(19-61)81-54)82-53-46(73)48(38(65)32(18-60)80-53)83-52-44(71)41(68)37(64)31(17-59)79-52/h6,21-23,25-54,58-74H,7-20H2,1-5H3 3D Structure for NP0049063 (Trigoneoside XIIIa) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C57H94O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1227.3395 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1226.59316 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-({3,5-dihydroxy-2-[(4-hydroxy-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}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-({3,5-dihydroxy-2-[(4-hydroxy-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}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 290348-13-9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H94O28/c1-21(20-75-50-42(69)40(67)36(63)30(16-58)78-50)8-13-57(74)22(2)34-29(85-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)77-54-49(84-51-43(70)39(66)35(62)23(3)76-51)45(72)47(33(19-61)81-54)82-53-46(73)48(38(65)32(18-60)80-53)83-52-44(71)41(68)37(64)31(17-59)79-52/h6,21-23,25-54,58-74H,7-20H2,1-5H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GJVYYBVWPSQRTC-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0038313 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB017645 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00033445 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 85194599 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
