Showing NP-Card for Zingiberen newsaponin (NP0140866)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-06-29 21:55:49 UTC | |||||||||||||||
| Updated at | 2022-06-29 21:55:49 UTC | |||||||||||||||
| NP-MRD ID | NP0140866 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | Zingiberen newsaponin | |||||||||||||||
| Description | Zingiberen newsaponin, also known as deltonin glucoside, 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. Thus, zingiberen newsaponin is considered to be a sterol. Zingiberen newsaponin is found in Balanites roxburghii, Dioscorea villosa and Dioscorea zingiberensis. Based on a literature review very few articles have been published on Zingiberen newsaponin. | |||||||||||||||
| Structure |  MOL for NP0140866 (Zingiberen newsaponin)
Mrv1652306292223552D
73 82 0 0 1 0 999 V2000
8.5863 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7723 0.2787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2494 -0.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4353 -0.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1441 0.5463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5574 -0.0337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8245 0.3451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9582 1.1592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7738 1.2835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2253 1.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6386 0.9580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0089 0.2207 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5556 -0.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7320 -0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3617 0.3166 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8150 1.0059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4447 1.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6211 1.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1678 1.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5381 0.3646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0848 -0.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2611 -0.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1091 0.4604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3442 1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9327 0.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3030 1.2456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1266 1.2936 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4969 2.0308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0436 2.7201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2200 2.6721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8497 1.9349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7667 3.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0569 3.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4139 3.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9606 4.1466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3308 4.8838 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8775 5.5731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0539 5.5252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6836 4.7880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1370 4.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1400 4.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5103 4.0028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6006 6.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2478 6.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0714 6.3583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4417 7.0956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2653 7.1435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7186 6.4542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3483 5.7170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5247 5.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8017 5.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6253 5.0756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5422 6.5021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6356 7.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9884 7.7848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1544 4.9318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3205 2.0787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5800 0.6043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4036 0.6522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8569 -0.0371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6805 0.0109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0508 0.7481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5974 1.4374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7738 1.3894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9677 2.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8744 0.7960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1338 -0.6784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4866 -0.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9084 -0.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4542 -0.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6817 -0.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6670 1.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4811 1.0506 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 1 0 0 0 0
7 6 1 6 0 0 0
7 8 1 0 0 0 0
8 9 1 6 0 0 0
5 9 1 6 0 0 0
8 10 1 0 0 0 0
11 10 1 6 0 0 0
11 12 1 0 0 0 0
7 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
15 14 1 6 0 0 0
15 16 1 0 0 0 0
11 16 1 0 0 0 0
16 17 1 1 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
15 20 1 0 0 0 0
20 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
19 24 1 0 0 0 0
23 25 1 6 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
26 31 1 0 0 0 0
30 32 1 1 0 0 0
32 33 1 0 0 0 0
29 34 1 6 0 0 0
35 34 1 1 0 0 0
35 36 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
39 40 1 0 0 0 0
35 40 1 0 0 0 0
39 41 1 1 0 0 0
41 42 1 0 0 0 0
38 43 1 6 0 0 0
37 44 1 1 0 0 0
45 44 1 6 0 0 0
45 46 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
49 50 1 0 0 0 0
45 50 1 0 0 0 0
49 51 1 6 0 0 0
51 52 1 0 0 0 0
48 53 1 1 0 0 0
47 54 1 6 0 0 0
46 55 1 1 0 0 0
36 56 1 6 0 0 0
28 57 1 1 0 0 0
27 58 1 6 0 0 0
59 58 1 1 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
59 64 1 0 0 0 0
63 65 1 6 0 0 0
62 66 1 1 0 0 0
61 67 1 6 0 0 0
60 68 1 6 0 0 0
20 69 1 6 0 0 0
12 70 1 6 0 0 0
6 71 1 1 0 0 0
5 72 1 0 0 0 0
72 73 1 0 0 0 0
2 73 1 0 0 0 0
M END
3D SDF for NP0140866 (Zingiberen newsaponin)
Mrv1652306292223552D
73 82 0 0 1 0 999 V2000
8.5863 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7723 0.2787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2494 -0.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4353 -0.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1441 0.5463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5574 -0.0337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8245 0.3451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9582 1.1592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7738 1.2835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2253 1.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6386 0.9580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0089 0.2207 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5556 -0.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7320 -0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3617 0.3166 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8150 1.0059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4447 1.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6211 1.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1678 1.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5381 0.3646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0848 -0.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2611 -0.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1091 0.4604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3442 1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9327 0.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3030 1.2456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1266 1.2936 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4969 2.0308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0436 2.7201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2200 2.6721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8497 1.9349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7667 3.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0569 3.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4139 3.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9606 4.1466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3308 4.8838 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8775 5.5731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0539 5.5252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6836 4.7880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1370 4.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1400 4.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5103 4.0028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6006 6.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2478 6.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0714 6.3583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4417 7.0956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2653 7.1435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7186 6.4542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3483 5.7170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5247 5.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8017 5.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6253 5.0756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5422 6.5021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6356 7.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9884 7.7848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1544 4.9318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3205 2.0787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5800 0.6043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4036 0.6522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8569 -0.0371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6805 0.0109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0508 0.7481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5974 1.4374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7738 1.3894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9677 2.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8744 0.7960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1338 -0.6784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4866 -0.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9084 -0.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4542 -0.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6817 -0.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6670 1.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4811 1.0506 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 1 0 0 0 0
7 6 1 6 0 0 0
7 8 1 0 0 0 0
8 9 1 6 0 0 0
5 9 1 6 0 0 0
8 10 1 0 0 0 0
11 10 1 6 0 0 0
11 12 1 0 0 0 0
7 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
15 14 1 6 0 0 0
15 16 1 0 0 0 0
11 16 1 0 0 0 0
16 17 1 1 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
15 20 1 0 0 0 0
20 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
19 24 1 0 0 0 0
23 25 1 6 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
26 31 1 0 0 0 0
30 32 1 1 0 0 0
32 33 1 0 0 0 0
29 34 1 6 0 0 0
35 34 1 1 0 0 0
35 36 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
39 40 1 0 0 0 0
35 40 1 0 0 0 0
39 41 1 1 0 0 0
41 42 1 0 0 0 0
38 43 1 6 0 0 0
37 44 1 1 0 0 0
45 44 1 6 0 0 0
45 46 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
49 50 1 0 0 0 0
45 50 1 0 0 0 0
49 51 1 6 0 0 0
51 52 1 0 0 0 0
48 53 1 1 0 0 0
47 54 1 6 0 0 0
46 55 1 1 0 0 0
36 56 1 6 0 0 0
28 57 1 1 0 0 0
27 58 1 6 0 0 0
59 58 1 1 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
59 64 1 0 0 0 0
63 65 1 6 0 0 0
62 66 1 1 0 0 0
61 67 1 6 0 0 0
60 68 1 6 0 0 0
20 69 1 6 0 0 0
12 70 1 6 0 0 0
6 71 1 1 0 0 0
5 72 1 0 0 0 0
72 73 1 0 0 0 0
2 73 1 0 0 0 0
M END
> <DATABASE_ID>
NP0140866
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1
> <INCHI_IDENTIFIER>
InChI=1S/C51H82O22/c1-20-8-13-51(64-19-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-48-44(72-45-38(60)36(58)33(55)22(3)65-45)40(62)42(31(18-54)69-48)70-47-41(63)43(35(57)30(17-53)68-47)71-46-39(61)37(59)34(56)29(16-52)67-46/h6,20-22,24-48,52-63H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40+,41-,42-,43+,44-,45+,46+,47+,48-,49+,50+,51-/m1/s1
> <INCHI_KEY>
XJOTXMLDNWCDRH-HAUZKCKMSA-N
> <FORMULA>
C51H82O22
> <MOLECULAR_WEIGHT>
1047.195
> <EXACT_MASS>
1046.52977428
$$$$
PDB for NP0140866 (Zingiberen newsaponin)HEADER PROTEIN 29-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-JUN-22 0 HETATM 1 C UNK 0 16.028 0.271 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 14.508 0.520 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 13.532 -0.671 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 12.013 -0.421 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 11.469 1.020 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 10.374 -0.063 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 9.006 0.644 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 9.255 2.164 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 10.778 2.396 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 7.887 2.871 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 6.792 1.788 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 7.483 0.412 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 6.637 -0.875 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 5.100 -0.785 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 4.408 0.591 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 5.255 1.878 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 4.563 3.254 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 3.026 3.343 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 2.180 2.057 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 2.871 0.681 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 2.025 -0.606 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.487 -0.517 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.204 0.859 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.642 2.146 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.741 0.949 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -2.432 2.325 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.970 2.415 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.661 3.791 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.815 5.077 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.277 4.988 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.586 3.612 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -1.431 6.275 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 0.106 6.185 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 -4.506 6.454 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -3.660 7.740 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.351 9.117 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.505 10.403 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.967 10.314 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.276 8.938 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.122 7.651 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 0.261 8.848 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 0.952 7.472 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -1.121 11.600 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -4.196 11.779 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -5.733 11.869 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -6.424 13.245 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -7.962 13.335 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -8.808 12.048 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -8.117 10.672 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -6.579 10.582 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -8.963 9.385 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -10.500 9.474 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 -10.345 12.137 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -8.653 14.711 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -5.578 14.532 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 -5.888 9.206 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 -6.198 3.880 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -4.816 1.128 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 -6.353 1.217 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -7.200 -0.069 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -8.737 0.020 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -9.428 1.396 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -8.582 2.683 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 -7.045 2.594 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -9.273 4.059 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -10.966 1.486 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -9.583 -1.266 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 -6.508 -1.445 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 3.562 -0.696 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 8.315 -0.884 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 10.606 -1.585 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 12.445 2.211 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 13.965 1.961 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 73 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 9 72 CONECT 6 5 7 71 CONECT 7 6 8 12 CONECT 8 7 9 10 CONECT 9 8 5 CONECT 10 8 11 CONECT 11 10 12 16 CONECT 12 11 7 13 70 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 20 CONECT 16 15 11 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 24 CONECT 20 19 15 21 69 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 25 CONECT 24 23 19 CONECT 25 23 26 CONECT 26 25 27 31 CONECT 27 26 28 58 CONECT 28 27 29 57 CONECT 29 28 30 34 CONECT 30 29 31 32 CONECT 31 30 26 CONECT 32 30 33 CONECT 33 32 CONECT 34 29 35 CONECT 35 34 36 40 CONECT 36 35 37 56 CONECT 37 36 38 44 CONECT 38 37 39 43 CONECT 39 38 40 41 CONECT 40 39 35 CONECT 41 39 42 CONECT 42 41 CONECT 43 38 CONECT 44 37 45 CONECT 45 44 46 50 CONECT 46 45 47 55 CONECT 47 46 48 54 CONECT 48 47 49 53 CONECT 49 48 50 51 CONECT 50 49 45 CONECT 51 49 52 CONECT 52 51 CONECT 53 48 CONECT 54 47 CONECT 55 46 CONECT 56 36 CONECT 57 28 CONECT 58 27 59 CONECT 59 58 60 64 CONECT 60 59 61 68 CONECT 61 60 62 67 CONECT 62 61 63 66 CONECT 63 62 64 65 CONECT 64 63 59 CONECT 65 63 CONECT 66 62 CONECT 67 61 CONECT 68 60 CONECT 69 20 CONECT 70 12 CONECT 71 6 CONECT 72 5 73 CONECT 73 72 2 MASTER 0 0 0 0 0 0 0 0 73 0 164 0 END SMILES for NP0140866 (Zingiberen newsaponin)C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1 INCHI for NP0140866 (Zingiberen newsaponin)InChI=1S/C51H82O22/c1-20-8-13-51(64-19-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-48-44(72-45-38(60)36(58)33(55)22(3)65-45)40(62)42(31(18-54)69-48)70-47-41(63)43(35(57)30(17-53)68-47)71-46-39(61)37(59)34(56)29(16-52)67-46/h6,20-22,24-48,52-63H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40+,41-,42-,43+,44-,45+,46+,47+,48-,49+,50+,51-/m1/s1 3D Structure for NP0140866 (Zingiberen newsaponin) | |||||||||||||||
| Synonyms |
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| Chemical Formula | C51H82O22 | |||||||||||||||
| Average Mass | 1047.1950 Da | |||||||||||||||
| Monoisotopic Mass | 1046.52977 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1 | |||||||||||||||
| InChI Identifier | InChI=1S/C51H82O22/c1-20-8-13-51(64-19-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-48-44(72-45-38(60)36(58)33(55)22(3)65-45)40(62)42(31(18-54)69-48)70-47-41(63)43(35(57)30(17-53)68-47)71-46-39(61)37(59)34(56)29(16-52)67-46/h6,20-22,24-48,52-63H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40+,41-,42-,43+,44-,45+,46+,47+,48-,49+,50+,51-/m1/s1 | |||||||||||||||
| InChI Key | XJOTXMLDNWCDRH-HAUZKCKMSA-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 | Not Available | |||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||
| Chemspider ID | 57620902 | |||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||
| BiGG ID | Not Available | |||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||
| METLIN ID | Not Available | |||||||||||||||
| PubChem Compound | 102475150 | |||||||||||||||
| PDB ID | Not Available | |||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References | Not Available | |||||||||||||||
