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Showing metabocard for Α-chaconine (HMDB0240575)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2019-10-11 17:31:55 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 03:18:19 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0240575 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Α-chaconine | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Α-chaconine, also known as conine, 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. Based on a literature review very few articles have been published on Α-chaconine. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0240575 (Α-chaconine)
Mrv1652310111919312D
84 92 0 0 1 0 999 V2000
3.1087 -1.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3933 1.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5211 -2.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2267 0.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0642 0.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5570 1.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3886 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0489 -1.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2399 -1.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9330 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6823 0.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2552 0.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8733 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4462 1.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4024 -1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5049 -0.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4621 -1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1961 -3.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6531 -0.8748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4035 0.8580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9766 -3.4072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0358 0.8231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5934 -0.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9468 -0.4165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9753 -0.5516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5198 0.0683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1663 -0.3900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7420 0.3649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8315 -0.4064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7405 -2.7608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0768 0.3813 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2412 -4.1886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5802 1.4430 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6967 -4.8085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3892 1.2814 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8877 -4.6469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6538 0.4999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0940 -2.3026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5496 -2.9224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8294 -1.5212 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6231 -3.8654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1093 -0.1199 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0204 -1.3596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3288 -0.0933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9017 0.3914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0066 -0.4165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3871 -3.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0502 -4.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3156 2.2244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9613 -5.5899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9337 1.9012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3432 -5.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4628 0.3383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9030 -2.4642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1676 -3.2456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3003 0.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7559 -0.5781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4760 -1.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8141 -3.7038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3739 -0.9013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9177 -1.6562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6638 1.2235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7856 -3.5688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7712 1.6046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2114 -1.1980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4309 -1.1714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7108 0.2298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3786 -0.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1976 -0.2549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5863 -1.1941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0051 -3.5422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2954 0.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5057 -4.9701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1247 2.0628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1523 -5.4283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8448 0.6615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0787 -4.4853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1982 1.1198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3586 -3.0840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2850 -2.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6385 -1.6827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4322 -4.0270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9184 -0.2815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5649 -0.7397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9 8 1 0 0 0 0
10 7 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
19 1 1 1 0 0 0
19 7 1 0 0 0 0
19 17 1 0 0 0 0
20 2 1 1 0 0 0
21 3 1 1 0 0 0
22 4 1 1 0 0 0
23 8 2 0 0 0 0
23 15 1 0 0 0 0
24 11 1 0 0 0 0
24 15 1 0 0 0 0
25 9 1 0 0 0 0
26 12 1 0 0 0 0
26 25 1 0 0 0 0
27 16 1 0 0 0 0
27 25 1 0 0 0 0
28 10 1 0 0 0 0
28 20 1 0 0 0 0
29 16 1 0 0 0 0
30 18 1 1 0 0 0
31 20 1 0 0 0 0
31 29 1 0 0 0 0
32 21 1 0 0 0 0
33 22 1 0 0 0 0
34 32 1 0 0 0 0
35 33 1 0 0 0 0
36 34 1 0 0 0 0
37 35 1 0 0 0 0
39 30 1 0 0 0 0
39 38 1 0 0 0 0
40 38 1 0 0 0 0
41 36 1 0 0 0 0
42 37 1 0 0 0 0
43 40 1 0 0 0 0
44 5 1 6 0 0 0
44 13 1 0 0 0 0
44 23 1 0 0 0 0
44 26 1 0 0 0 0
45 6 1 6 0 0 0
45 14 1 0 0 0 0
45 27 1 0 0 0 0
45 31 1 0 0 0 0
46 17 1 0 0 0 0
46 28 1 0 0 0 0
46 29 1 0 0 0 0
47 18 1 0 0 0 0
32 48 1 6 0 0 0
33 49 1 6 0 0 0
34 50 1 1 0 0 0
35 51 1 6 0 0 0
36 52 1 1 0 0 0
37 53 1 1 0 0 0
38 54 1 1 0 0 0
55 21 1 0 0 0 0
55 41 1 0 0 0 0
56 22 1 0 0 0 0
56 42 1 0 0 0 0
24 57 1 6 0 0 0
43 57 1 1 0 0 0
58 30 1 0 0 0 0
58 43 1 0 0 0 0
39 59 1 1 0 0 0
41 59 1 1 0 0 0
40 60 1 6 0 0 0
42 60 1 6 0 0 0
19 61 1 6 0 0 0
20 62 1 6 0 0 0
21 63 1 6 0 0 0
22 64 1 6 0 0 0
24 65 1 1 0 0 0
25 66 1 6 0 0 0
26 67 1 1 0 0 0
27 68 1 1 0 0 0
28 69 1 1 0 0 0
29 70 1 1 0 0 0
30 71 1 6 0 0 0
31 72 1 1 0 0 0
32 73 1 1 0 0 0
33 74 1 1 0 0 0
34 75 1 6 0 0 0
35 76 1 6 0 0 0
36 77 1 6 0 0 0
37 78 1 6 0 0 0
38 79 1 6 0 0 0
39 80 1 1 0 0 0
40 81 1 1 0 0 0
41 82 1 1 0 0 0
42 83 1 1 0 0 0
43 84 1 6 0 0 0
M END
3D MOL for HMDB0240575 (Α-chaconine)HMDB0240575
RDKit 3D
Α-chaconine
133141 0 0 0 0 0 0 0 0999 V2000
12.1585 -0.4561 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2087 0.0091 1.2210 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0668 1.5117 1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3317 2.0493 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4628 0.9639 -0.4757 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3015 1.4725 -1.2943 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7401 1.4860 -2.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2755 0.4182 -1.1198 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8121 -0.5104 -0.0187 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6153 -0.7745 0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4980 -0.4979 -0.0009 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1417 -0.3243 0.4956 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6532 -1.2488 1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2733 -1.7546 1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4007 -1.2468 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0701 -1.8504 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7066 -1.5650 -0.8293 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6204 -0.5515 -0.5879 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9495 -0.9392 -0.9020 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3356 -0.1529 -1.9297 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4137 0.6546 -1.8263 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1216 1.8526 -2.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1528 2.7742 -2.7536 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7688 1.1828 -0.4737 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0935 0.9130 -0.1245 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8247 2.0602 0.1779 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1649 2.0139 1.4904 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4104 2.3862 1.8639 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4137 3.8782 2.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5321 2.0280 0.9520 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4599 1.1647 1.5330 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0846 1.4014 -0.3435 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1245 1.4128 -1.2696 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9058 2.2235 -0.8208 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2642 3.5475 -1.0505 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9228 0.6430 0.6553 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6776 1.2567 0.6238 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9142 -1.4990 0.3737 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0366 -2.4777 1.3256 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2018 -3.7017 0.6360 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3213 -3.5383 -0.1771 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3827 -4.5683 -1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.5301 -2.3803 1.5965 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4879 -2.5754 2.5902 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1899 -2.2909 2.2800 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1342 -3.3906 3.1710 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2838 -1.1419 -1.9274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8850 0.1700 -1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8936 -0.0834 -0.3329 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8376 1.1180 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2553 -0.4189 -0.7678 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8780 0.2892 -1.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9386 1.3021 -1.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9623 0.8515 -0.5820 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1983 1.8515 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8651 0.2216 0.6358 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8968 -0.7056 1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4053 0.3095 -0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7366 -1.3482 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1237 -0.8307 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6505 -0.2877 2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5047 1.7557 2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0796 1.9392 1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0779 2.3951 -0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7010 2.8780 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0035 0.2233 -1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0055 2.4950 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2726 0.5517 -2.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3310 2.3940 -2.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7835 1.4570 -3.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1168 -0.1699 -2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1428 -1.4756 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6993 -0.1405 1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6654 -1.8321 1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5341 -1.2196 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9731 0.7223 0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6755 -0.7439 2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3747 -2.0976 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9719 -2.5997 1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.5408 4.3428 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0310 -1.9301 -1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2017 0.8184 -2.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3463 1.9978 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.2770 1.9848 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5703 -1.2192 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9712 -1.5028 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 76 1 0
10 77 1 0
11 78 1 6
12 79 1 1
13 80 1 0
13 81 1 0
14 82 1 0
16 83 1 0
16 84 1 0
17 85 1 6
19 86 1 6
21 87 1 6
22 88 1 0
22 89 1 0
23 90 1 0
24 91 1 6
26 92 1 1
28 93 1 1
29 94 1 0
29 95 1 0
29 96 1 0
30 97 1 6
31 98 1 0
32 99 1 1
33100 1 0
34101 1 6
35102 1 0
36103 1 1
37104 1 0
38105 1 1
40106 1 1
42107 1 6
43108 1 0
43109 1 0
43110 1 0
44111 1 1
45112 1 0
46113 1 6
47114 1 0
48115 1 1
49116 1 0
50117 1 0
50118 1 0
51119 1 0
51120 1 0
53121 1 0
53122 1 0
53123 1 0
54124 1 6
55125 1 0
55126 1 0
56127 1 0
56128 1 0
58129 1 0
58130 1 0
58131 1 0
60132 1 0
60133 1 0
M END
3D SDF for HMDB0240575 (Α-chaconine)
Mrv1652310111919312D
84 92 0 0 1 0 999 V2000
3.1087 -1.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3933 1.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5211 -2.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2267 0.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0642 0.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5570 1.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3886 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0489 -1.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2399 -1.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9330 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6823 0.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2552 0.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8733 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4462 1.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4024 -1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5049 -0.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4621 -1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1961 -3.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6531 -0.8748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4035 0.8580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9766 -3.4072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0358 0.8231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5934 -0.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9468 -0.4165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9753 -0.5516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5198 0.0683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1663 -0.3900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7420 0.3649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8315 -0.4064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7405 -2.7608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0768 0.3813 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2412 -4.1886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5802 1.4430 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6967 -4.8085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3892 1.2814 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8877 -4.6469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6538 0.4999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0940 -2.3026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5496 -2.9224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8294 -1.5212 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6231 -3.8654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1093 -0.1199 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0204 -1.3596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3288 -0.0933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9017 0.3914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0066 -0.4165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3871 -3.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0502 -4.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3156 2.2244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9613 -5.5899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9337 1.9012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3432 -5.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4628 0.3383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9030 -2.4642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1676 -3.2456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3003 0.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7559 -0.5781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4760 -1.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8141 -3.7038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3739 -0.9013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9177 -1.6562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6638 1.2235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7856 -3.5688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7712 1.6046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2114 -1.1980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4309 -1.1714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7108 0.2298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3786 -0.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1976 -0.2549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5863 -1.1941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0051 -3.5422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2954 0.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5057 -4.9701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1247 2.0628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1523 -5.4283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8448 0.6615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0787 -4.4853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1982 1.1198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3586 -3.0840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2850 -2.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6385 -1.6827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4322 -4.0270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9184 -0.2815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5649 -0.7397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9 8 1 0 0 0 0
10 7 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
19 1 1 1 0 0 0
19 7 1 0 0 0 0
19 17 1 0 0 0 0
20 2 1 1 0 0 0
21 3 1 1 0 0 0
22 4 1 1 0 0 0
23 8 2 0 0 0 0
23 15 1 0 0 0 0
24 11 1 0 0 0 0
24 15 1 0 0 0 0
25 9 1 0 0 0 0
26 12 1 0 0 0 0
26 25 1 0 0 0 0
27 16 1 0 0 0 0
27 25 1 0 0 0 0
28 10 1 0 0 0 0
28 20 1 0 0 0 0
29 16 1 0 0 0 0
30 18 1 1 0 0 0
31 20 1 0 0 0 0
31 29 1 0 0 0 0
32 21 1 0 0 0 0
33 22 1 0 0 0 0
34 32 1 0 0 0 0
35 33 1 0 0 0 0
36 34 1 0 0 0 0
37 35 1 0 0 0 0
39 30 1 0 0 0 0
39 38 1 0 0 0 0
40 38 1 0 0 0 0
41 36 1 0 0 0 0
42 37 1 0 0 0 0
43 40 1 0 0 0 0
44 5 1 6 0 0 0
44 13 1 0 0 0 0
44 23 1 0 0 0 0
44 26 1 0 0 0 0
45 6 1 6 0 0 0
45 14 1 0 0 0 0
45 27 1 0 0 0 0
45 31 1 0 0 0 0
46 17 1 0 0 0 0
46 28 1 0 0 0 0
46 29 1 0 0 0 0
47 18 1 0 0 0 0
32 48 1 6 0 0 0
33 49 1 6 0 0 0
34 50 1 1 0 0 0
35 51 1 6 0 0 0
36 52 1 1 0 0 0
37 53 1 1 0 0 0
38 54 1 1 0 0 0
55 21 1 0 0 0 0
55 41 1 0 0 0 0
56 22 1 0 0 0 0
56 42 1 0 0 0 0
24 57 1 6 0 0 0
43 57 1 1 0 0 0
58 30 1 0 0 0 0
58 43 1 0 0 0 0
39 59 1 1 0 0 0
41 59 1 1 0 0 0
40 60 1 6 0 0 0
42 60 1 6 0 0 0
19 61 1 6 0 0 0
20 62 1 6 0 0 0
21 63 1 6 0 0 0
22 64 1 6 0 0 0
24 65 1 1 0 0 0
25 66 1 6 0 0 0
26 67 1 1 0 0 0
27 68 1 1 0 0 0
28 69 1 1 0 0 0
29 70 1 1 0 0 0
30 71 1 6 0 0 0
31 72 1 1 0 0 0
32 73 1 1 0 0 0
33 74 1 1 0 0 0
34 75 1 6 0 0 0
35 76 1 6 0 0 0
36 77 1 6 0 0 0
37 78 1 6 0 0 0
38 79 1 6 0 0 0
39 80 1 1 0 0 0
40 81 1 1 0 0 0
41 82 1 1 0 0 0
42 83 1 1 0 0 0
43 84 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0240575
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@@]1(C)[C@@]2([H])CC[C@]([H])(C)CN2[C@@]2([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@]([H])(CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]12[H])O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O[C@]1([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3/t19-,20+,21-,22-,24-,25+,26-,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-,45-/m0/s1
> <INCHI_KEY>
TYNQWWGVEGFKRU-AJDPQWBVSA-N
> <FORMULA>
C45H73NO14
> <MOLECULAR_WEIGHT>
852.0594
> <EXACT_MASS>
851.503106049
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
133
> <JCHEM_AVERAGE_POLARIZABILITY>
95.30141908249021
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-{[(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
1.87
> <JCHEM_LOGP>
0.6103215601378127
> <ALOGPS_LOGS>
-3.47
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
12.563149400649408
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.218002600948315
> <JCHEM_PKA_STRONGEST_BASIC>
11.784001120236216
> <JCHEM_POLAR_SURFACE_AREA>
220.45999999999995
> <JCHEM_REFRACTIVITY>
215.00990000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.90e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-{[(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0240575 (Α-chaconine)HMDB0240575
RDKit 3D
Α-chaconine
133141 0 0 0 0 0 0 0 0999 V2000
12.1585 -0.4561 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2087 0.0091 1.2210 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0668 1.5117 1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3317 2.0493 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4628 0.9639 -0.4757 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3015 1.4725 -1.2943 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7401 1.4860 -2.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2755 0.4182 -1.1198 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8121 -0.5104 -0.0187 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6153 -0.7745 0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4980 -0.4979 -0.0009 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1417 -0.3243 0.4956 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6532 -1.2488 1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2733 -1.7546 1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4007 -1.2468 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0701 -1.8504 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7066 -1.5650 -0.8293 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6204 -0.5515 -0.5879 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9495 -0.9392 -0.9020 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3356 -0.1529 -1.9297 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4137 0.6546 -1.8263 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1216 1.8526 -2.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1528 2.7742 -2.7536 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7688 1.1828 -0.4737 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0935 0.9130 -0.1245 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8247 2.0602 0.1779 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1649 2.0139 1.4904 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4104 2.3862 1.8639 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4137 3.8782 2.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5321 2.0280 0.9520 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4599 1.1647 1.5330 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0846 1.4014 -0.3435 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1245 1.4128 -1.2696 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9058 2.2235 -0.8208 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2642 3.5475 -1.0505 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9228 0.6430 0.6553 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6776 1.2567 0.6238 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7206 -0.8265 0.3746 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9142 -1.4990 0.3737 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0366 -2.4777 1.3256 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2018 -3.7017 0.6360 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3213 -3.5383 -0.1771 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3827 -4.5683 -1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5418 -3.6348 0.7306 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7151 -3.7176 -0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5301 -2.3803 1.5965 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4879 -2.5754 2.5902 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1899 -2.2909 2.2800 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1342 -3.3906 3.1710 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2838 -1.1419 -1.9274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8850 0.1700 -1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8936 -0.0834 -0.3329 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8376 1.1180 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2553 -0.4189 -0.7678 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8780 0.2892 -1.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9386 1.3021 -1.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9623 0.8515 -0.5820 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1983 1.8515 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8651 0.2216 0.6358 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8968 -0.7056 1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4053 0.3095 -0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7366 -1.3482 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1237 -0.8307 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6505 -0.2877 2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5047 1.7557 2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0796 1.9392 1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0779 2.3951 -0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7010 2.8780 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0035 0.2233 -1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0055 2.4950 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2726 0.5517 -2.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3310 2.3940 -2.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7835 1.4570 -3.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1168 -0.1699 -2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1428 -1.4756 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6993 -0.1405 1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6654 -1.8321 1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5341 -1.2196 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9731 0.7223 0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6755 -0.7439 2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3747 -2.0976 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9719 -2.5997 1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5109 -1.4569 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0740 -2.9561 0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2354 -2.4515 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8639 -1.9849 -1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3481 0.2192 -2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0077 1.4941 -3.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1315 2.3129 -2.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8185 2.4937 -3.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6534 2.3010 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1298 2.9440 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6275 1.9045 2.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5408 4.3428 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3709 4.3490 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2996 4.0930 3.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1036 2.9503 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0586 0.2966 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7033 0.3858 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0009 0.5834 -1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5236 1.8127 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5412 3.6308 -1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4169 0.7915 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2958 1.3754 1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0798 -1.2387 1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1182 -2.5817 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3668 -2.5252 -0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4188 -4.5727 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6953 -5.5661 -0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1532 -4.2177 -1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3920 -4.5194 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0445 -4.6463 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7483 -1.5008 0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3591 -2.9124 2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0481 -1.3814 2.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2438 -3.8083 3.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2520 -0.9133 -2.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0310 -1.9301 -1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0331 0.7080 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2017 0.8184 -2.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3463 1.9978 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1050 0.8441 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7448 1.4017 0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2740 -1.5282 -0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1877 0.8318 -2.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4109 -0.4295 -2.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3519 1.6948 -2.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3791 2.1672 -1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8372 2.8414 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6968 1.6123 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2770 1.9848 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5703 -1.2192 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9712 -1.5028 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
21 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
24 36 1 0
36 37 1 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
17 50 1 0
50 51 1 0
51 52 1 0
52 53 1 1
52 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 1
9 59 1 0
59 60 1 0
60 2 1 0
59 5 1 0
57 8 1 0
57 11 1 0
54 12 1 0
52 15 1 0
38 19 1 0
48 40 1 0
34 26 1 0
1 61 1 0
1 62 1 0
1 63 1 0
2 64 1 1
3 65 1 0
3 66 1 0
4 67 1 0
4 68 1 0
5 69 1 6
6 70 1 1
7 71 1 0
7 72 1 0
7 73 1 0
8 74 1 6
9 75 1 6
10 76 1 0
10 77 1 0
11 78 1 6
12 79 1 1
13 80 1 0
13 81 1 0
14 82 1 0
16 83 1 0
16 84 1 0
17 85 1 6
19 86 1 6
21 87 1 6
22 88 1 0
22 89 1 0
23 90 1 0
24 91 1 6
26 92 1 1
28 93 1 1
29 94 1 0
29 95 1 0
29 96 1 0
30 97 1 6
31 98 1 0
32 99 1 1
33100 1 0
34101 1 6
35102 1 0
36103 1 1
37104 1 0
38105 1 1
40106 1 1
42107 1 6
43108 1 0
43109 1 0
43110 1 0
44111 1 1
45112 1 0
46113 1 6
47114 1 0
48115 1 1
49116 1 0
50117 1 0
50118 1 0
51119 1 0
51120 1 0
53121 1 0
53122 1 0
53123 1 0
54124 1 6
55125 1 0
55126 1 0
56127 1 0
56128 1 0
58129 1 0
58130 1 0
58131 1 0
60132 1 0
60133 1 0
M END
PDB for HMDB0240575 (Α-chaconine)HEADER PROTEIN 11-OCT-19 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 11-OCT-19 0 HETATM 1 C UNK 0 5.803 -2.790 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 10.068 3.141 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 28.973 -5.203 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 20.957 1.838 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 16.920 1.284 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 12.240 2.130 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 6.325 -0.174 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 16.891 -2.790 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 15.381 -2.488 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 7.342 0.983 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 19.940 0.681 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 15.410 1.586 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 18.430 0.983 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 13.900 1.888 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 19.418 -1.935 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 12.142 -1.648 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 8.329 -1.935 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 20.899 -6.311 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 6.819 -1.633 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 10.086 1.602 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 27.956 -6.360 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 22.467 1.537 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 17.908 -1.633 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 20.434 -0.778 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 14.887 -1.030 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 15.904 0.127 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 13.377 -0.728 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 8.852 0.681 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 10.886 -0.759 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 21.916 -5.154 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 11.343 0.712 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 28.450 -7.819 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 23.483 2.694 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 27.434 -8.976 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 24.993 2.392 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 25.924 -8.674 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 25.487 0.933 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 24.442 -4.298 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 23.426 -5.455 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 23.948 -2.839 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 25.430 -7.215 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 24.471 -0.224 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 22.438 -2.538 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 17.414 -0.174 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 12.883 0.731 0.000 0.00 0.00 C+0 HETATM 46 N UNK 0 9.346 -0.778 0.000 0.00 0.00 N+0 HETATM 47 O UNK 0 19.389 -6.009 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 29.960 -8.120 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 22.989 4.152 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 27.928 -10.434 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 26.010 3.549 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 24.907 -9.831 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 26.997 0.632 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 25.952 -4.600 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 26.446 -6.058 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 22.961 0.078 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 21.944 -1.079 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 21.422 -3.695 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 23.920 -6.914 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 24.965 -1.682 0.000 0.00 0.00 O+0 HETATM 61 H UNK 0 7.313 -3.092 0.000 0.00 0.00 H+0 HETATM 62 H UNK 0 8.706 2.284 0.000 0.00 0.00 H+0 HETATM 63 H UNK 0 29.467 -6.662 0.000 0.00 0.00 H+0 HETATM 64 H UNK 0 21.973 2.995 0.000 0.00 0.00 H+0 HETATM 65 H UNK 0 20.928 -2.236 0.000 0.00 0.00 H+0 HETATM 66 H UNK 0 13.871 -2.187 0.000 0.00 0.00 H+0 HETATM 67 H UNK 0 14.393 0.429 0.000 0.00 0.00 H+0 HETATM 68 H UNK 0 11.907 -0.270 0.000 0.00 0.00 H+0 HETATM 69 H UNK 0 7.835 -0.476 0.000 0.00 0.00 H+0 HETATM 70 H UNK 0 10.428 -2.229 0.000 0.00 0.00 H+0 HETATM 71 H UNK 0 22.410 -6.612 0.000 0.00 0.00 H+0 HETATM 72 H UNK 0 9.885 0.218 0.000 0.00 0.00 H+0 HETATM 73 H UNK 0 28.944 -9.277 0.000 0.00 0.00 H+0 HETATM 74 H UNK 0 24.499 3.851 0.000 0.00 0.00 H+0 HETATM 75 H UNK 0 26.418 -10.133 0.000 0.00 0.00 H+0 HETATM 76 H UNK 0 23.977 1.235 0.000 0.00 0.00 H+0 HETATM 77 H UNK 0 24.414 -8.373 0.000 0.00 0.00 H+0 HETATM 78 H UNK 0 26.503 2.090 0.000 0.00 0.00 H+0 HETATM 79 H UNK 0 24.936 -5.757 0.000 0.00 0.00 H+0 HETATM 80 H UNK 0 22.932 -3.997 0.000 0.00 0.00 H+0 HETATM 81 H UNK 0 25.458 -3.141 0.000 0.00 0.00 H+0 HETATM 82 H UNK 0 26.940 -7.517 0.000 0.00 0.00 H+0 HETATM 83 H UNK 0 25.981 -0.525 0.000 0.00 0.00 H+0 HETATM 84 H UNK 0 23.454 -1.381 0.000 0.00 0.00 H+0 CONECT 1 19 CONECT 2 20 CONECT 3 21 CONECT 4 22 CONECT 5 44 CONECT 6 45 CONECT 7 10 19 CONECT 8 9 23 CONECT 9 8 25 CONECT 10 7 28 CONECT 11 13 24 CONECT 12 14 26 CONECT 13 11 44 CONECT 14 12 45 CONECT 15 23 24 CONECT 16 27 29 CONECT 17 19 46 CONECT 18 30 47 CONECT 19 1 7 17 61 CONECT 20 2 28 31 62 CONECT 21 3 32 55 63 CONECT 22 4 33 56 64 CONECT 23 8 15 44 CONECT 24 11 15 57 65 CONECT 25 9 26 27 66 CONECT 26 12 25 44 67 CONECT 27 16 25 45 68 CONECT 28 10 20 46 69 CONECT 29 16 31 46 70 CONECT 30 18 39 58 71 CONECT 31 20 29 45 72 CONECT 32 21 34 48 73 CONECT 33 22 35 49 74 CONECT 34 32 36 50 75 CONECT 35 33 37 51 76 CONECT 36 34 41 52 77 CONECT 37 35 42 53 78 CONECT 38 39 40 54 79 CONECT 39 30 38 59 80 CONECT 40 38 43 60 81 CONECT 41 36 55 59 82 CONECT 42 37 56 60 83 CONECT 43 40 57 58 84 CONECT 44 5 13 23 26 CONECT 45 6 14 27 31 CONECT 46 17 28 29 CONECT 47 18 CONECT 48 32 CONECT 49 33 CONECT 50 34 CONECT 51 35 CONECT 52 36 CONECT 53 37 CONECT 54 38 CONECT 55 21 41 CONECT 56 22 42 CONECT 57 24 43 CONECT 58 30 43 CONECT 59 39 41 CONECT 60 40 42 CONECT 61 19 CONECT 62 20 CONECT 63 21 CONECT 64 22 CONECT 65 24 CONECT 66 25 CONECT 67 26 CONECT 68 27 CONECT 69 28 CONECT 70 29 CONECT 71 30 CONECT 72 31 CONECT 73 32 CONECT 74 33 CONECT 75 34 CONECT 76 35 CONECT 77 36 CONECT 78 37 CONECT 79 38 CONECT 80 39 CONECT 81 40 CONECT 82 41 CONECT 83 42 CONECT 84 43 MASTER 0 0 0 0 0 0 0 0 84 0 184 0 END 3D PDB for HMDB0240575 (Α-chaconine)COMPND HMDB0240575 HETATM 1 C1 UNL 1 12.159 -0.456 0.159 1.00 0.00 C HETATM 2 C2 UNL 1 11.209 0.009 1.221 1.00 0.00 C HETATM 3 C3 UNL 1 11.067 1.512 1.275 1.00 0.00 C HETATM 4 C4 UNL 1 10.332 2.049 0.068 1.00 0.00 C HETATM 5 C5 UNL 1 9.463 0.964 -0.476 1.00 0.00 C HETATM 6 C6 UNL 1 8.301 1.472 -1.294 1.00 0.00 C HETATM 7 C7 UNL 1 8.740 1.486 -2.765 1.00 0.00 C HETATM 8 C8 UNL 1 7.275 0.418 -1.120 1.00 0.00 C HETATM 9 C9 UNL 1 7.812 -0.510 -0.019 1.00 0.00 C HETATM 10 C10 UNL 1 6.615 -0.774 0.911 1.00 0.00 C HETATM 11 C11 UNL 1 5.498 -0.498 -0.001 1.00 0.00 C HETATM 12 C12 UNL 1 4.142 -0.324 0.496 1.00 0.00 C HETATM 13 C13 UNL 1 3.653 -1.249 1.537 1.00 0.00 C HETATM 14 C14 UNL 1 2.273 -1.755 1.343 1.00 0.00 C HETATM 15 C15 UNL 1 1.401 -1.247 0.479 1.00 0.00 C HETATM 16 C16 UNL 1 0.070 -1.850 0.396 1.00 0.00 C HETATM 17 C17 UNL 1 -0.707 -1.565 -0.829 1.00 0.00 C HETATM 18 O1 UNL 1 -1.620 -0.552 -0.588 1.00 0.00 O HETATM 19 C18 UNL 1 -2.949 -0.939 -0.902 1.00 0.00 C HETATM 20 O2 UNL 1 -3.336 -0.153 -1.930 1.00 0.00 O HETATM 21 C19 UNL 1 -4.414 0.655 -1.826 1.00 0.00 C HETATM 22 C20 UNL 1 -4.122 1.853 -2.761 1.00 0.00 C HETATM 23 O3 UNL 1 -5.153 2.774 -2.754 1.00 0.00 O HETATM 24 C21 UNL 1 -4.769 1.183 -0.474 1.00 0.00 C HETATM 25 O4 UNL 1 -6.093 0.913 -0.125 1.00 0.00 O HETATM 26 C22 UNL 1 -6.825 2.060 0.178 1.00 0.00 C HETATM 27 O5 UNL 1 -7.165 2.014 1.490 1.00 0.00 O HETATM 28 C23 UNL 1 -8.410 2.386 1.864 1.00 0.00 C HETATM 29 C24 UNL 1 -8.414 3.878 2.132 1.00 0.00 C HETATM 30 C25 UNL 1 -9.532 2.028 0.952 1.00 0.00 C HETATM 31 O6 UNL 1 -10.460 1.165 1.533 1.00 0.00 O HETATM 32 C26 UNL 1 -9.085 1.401 -0.343 1.00 0.00 C HETATM 33 O7 UNL 1 -10.125 1.413 -1.270 1.00 0.00 O HETATM 34 C27 UNL 1 -7.906 2.224 -0.821 1.00 0.00 C HETATM 35 O8 UNL 1 -8.264 3.548 -1.050 1.00 0.00 O HETATM 36 C28 UNL 1 -3.923 0.643 0.655 1.00 0.00 C HETATM 37 O9 UNL 1 -2.678 1.257 0.624 1.00 0.00 O HETATM 38 C29 UNL 1 -3.721 -0.827 0.375 1.00 0.00 C HETATM 39 O10 UNL 1 -4.914 -1.499 0.374 1.00 0.00 O HETATM 40 C30 UNL 1 -5.037 -2.478 1.326 1.00 0.00 C HETATM 41 O11 UNL 1 -5.202 -3.702 0.636 1.00 0.00 O HETATM 42 C31 UNL 1 -6.321 -3.538 -0.177 1.00 0.00 C HETATM 43 C32 UNL 1 -6.383 -4.568 -1.281 1.00 0.00 C HETATM 44 C33 UNL 1 -7.542 -3.635 0.731 1.00 0.00 C HETATM 45 O12 UNL 1 -8.715 -3.718 -0.018 1.00 0.00 O HETATM 46 C34 UNL 1 -7.530 -2.380 1.596 1.00 0.00 C HETATM 47 O13 UNL 1 -8.488 -2.575 2.590 1.00 0.00 O HETATM 48 C35 UNL 1 -6.190 -2.291 2.280 1.00 0.00 C HETATM 49 O14 UNL 1 -6.134 -3.391 3.171 1.00 0.00 O HETATM 50 C36 UNL 1 0.284 -1.142 -1.927 1.00 0.00 C HETATM 51 C37 UNL 1 0.885 0.170 -1.411 1.00 0.00 C HETATM 52 C38 UNL 1 1.894 -0.083 -0.333 1.00 0.00 C HETATM 53 C39 UNL 1 1.838 1.118 0.610 1.00 0.00 C HETATM 54 C40 UNL 1 3.255 -0.419 -0.768 1.00 0.00 C HETATM 55 C41 UNL 1 3.878 0.289 -1.894 1.00 0.00 C HETATM 56 C42 UNL 1 4.939 1.302 -1.524 1.00 0.00 C HETATM 57 C43 UNL 1 5.962 0.851 -0.582 1.00 0.00 C HETATM 58 C44 UNL 1 6.198 1.852 0.522 1.00 0.00 C HETATM 59 N1 UNL 1 8.865 0.222 0.636 1.00 0.00 N HETATM 60 C45 UNL 1 9.897 -0.706 1.104 1.00 0.00 C HETATM 61 H1 UNL 1 12.405 0.310 -0.598 1.00 0.00 H HETATM 62 H2 UNL 1 11.737 -1.348 -0.390 1.00 0.00 H HETATM 63 H3 UNL 1 13.124 -0.831 0.583 1.00 0.00 H HETATM 64 H4 UNL 1 11.650 -0.288 2.214 1.00 0.00 H HETATM 65 H5 UNL 1 10.505 1.756 2.207 1.00 0.00 H HETATM 66 H6 UNL 1 12.080 1.939 1.265 1.00 0.00 H HETATM 67 H7 UNL 1 11.078 2.395 -0.706 1.00 0.00 H HETATM 68 H8 UNL 1 9.701 2.878 0.421 1.00 0.00 H HETATM 69 H9 UNL 1 10.003 0.223 -1.077 1.00 0.00 H HETATM 70 H10 UNL 1 8.005 2.495 -1.065 1.00 0.00 H HETATM 71 H11 UNL 1 9.273 0.552 -2.957 1.00 0.00 H HETATM 72 H12 UNL 1 9.331 2.394 -2.995 1.00 0.00 H HETATM 73 H13 UNL 1 7.784 1.457 -3.352 1.00 0.00 H HETATM 74 H14 UNL 1 7.117 -0.170 -2.058 1.00 0.00 H HETATM 75 H15 UNL 1 8.143 -1.476 -0.424 1.00 0.00 H HETATM 76 H16 UNL 1 6.699 -0.141 1.794 1.00 0.00 H HETATM 77 H17 UNL 1 6.665 -1.832 1.281 1.00 0.00 H HETATM 78 H18 UNL 1 5.534 -1.220 -0.842 1.00 0.00 H HETATM 79 H19 UNL 1 3.973 0.722 0.851 1.00 0.00 H HETATM 80 H20 UNL 1 3.676 -0.744 2.540 1.00 0.00 H HETATM 81 H21 UNL 1 4.375 -2.098 1.646 1.00 0.00 H HETATM 82 H22 UNL 1 1.972 -2.600 1.958 1.00 0.00 H HETATM 83 H23 UNL 1 -0.511 -1.457 1.282 1.00 0.00 H HETATM 84 H24 UNL 1 0.074 -2.956 0.557 1.00 0.00 H HETATM 85 H25 UNL 1 -1.235 -2.451 -1.192 1.00 0.00 H HETATM 86 H26 UNL 1 -2.864 -1.985 -1.268 1.00 0.00 H HETATM 87 H27 UNL 1 -5.348 0.219 -2.256 1.00 0.00 H HETATM 88 H28 UNL 1 -4.008 1.494 -3.809 1.00 0.00 H HETATM 89 H29 UNL 1 -3.132 2.313 -2.493 1.00 0.00 H HETATM 90 H30 UNL 1 -5.818 2.494 -3.422 1.00 0.00 H HETATM 91 H31 UNL 1 -4.653 2.301 -0.419 1.00 0.00 H HETATM 92 H32 UNL 1 -6.130 2.944 0.054 1.00 0.00 H HETATM 93 H33 UNL 1 -8.628 1.905 2.856 1.00 0.00 H HETATM 94 H34 UNL 1 -7.541 4.343 1.618 1.00 0.00 H HETATM 95 H35 UNL 1 -9.371 4.349 1.826 1.00 0.00 H HETATM 96 H36 UNL 1 -8.300 4.093 3.211 1.00 0.00 H HETATM 97 H37 UNL 1 -10.104 2.950 0.672 1.00 0.00 H HETATM 98 H38 UNL 1 -10.059 0.297 1.788 1.00 0.00 H HETATM 99 H39 UNL 1 -8.703 0.386 -0.146 1.00 0.00 H HETATM 100 H40 UNL 1 -10.001 0.583 -1.833 1.00 0.00 H HETATM 101 H41 UNL 1 -7.524 1.813 -1.799 1.00 0.00 H HETATM 102 H42 UNL 1 -8.541 3.631 -1.976 1.00 0.00 H HETATM 103 H43 UNL 1 -4.417 0.792 1.623 1.00 0.00 H HETATM 104 H44 UNL 1 -2.296 1.375 1.530 1.00 0.00 H HETATM 105 H45 UNL 1 -3.080 -1.239 1.195 1.00 0.00 H HETATM 106 H46 UNL 1 -4.118 -2.582 1.976 1.00 0.00 H HETATM 107 H47 UNL 1 -6.367 -2.525 -0.648 1.00 0.00 H HETATM 108 H48 UNL 1 -5.419 -4.573 -1.798 1.00 0.00 H HETATM 109 H49 UNL 1 -6.695 -5.566 -0.907 1.00 0.00 H HETATM 110 H50 UNL 1 -7.153 -4.218 -1.999 1.00 0.00 H HETATM 111 H51 UNL 1 -7.392 -4.519 1.380 1.00 0.00 H HETATM 112 H52 UNL 1 -9.045 -4.646 -0.066 1.00 0.00 H HETATM 113 H53 UNL 1 -7.748 -1.501 0.981 1.00 0.00 H HETATM 114 H54 UNL 1 -9.359 -2.912 2.216 1.00 0.00 H HETATM 115 H55 UNL 1 -6.048 -1.381 2.862 1.00 0.00 H HETATM 116 H56 UNL 1 -5.244 -3.808 3.185 1.00 0.00 H HETATM 117 H57 UNL 1 -0.252 -0.913 -2.864 1.00 0.00 H HETATM 118 H58 UNL 1 1.031 -1.930 -2.000 1.00 0.00 H HETATM 119 H59 UNL 1 0.033 0.708 -0.924 1.00 0.00 H HETATM 120 H60 UNL 1 1.202 0.818 -2.223 1.00 0.00 H HETATM 121 H61 UNL 1 2.346 1.998 0.214 1.00 0.00 H HETATM 122 H62 UNL 1 2.105 0.844 1.653 1.00 0.00 H HETATM 123 H63 UNL 1 0.745 1.402 0.675 1.00 0.00 H HETATM 124 H64 UNL 1 3.274 -1.528 -0.996 1.00 0.00 H HETATM 125 H65 UNL 1 3.188 0.832 -2.586 1.00 0.00 H HETATM 126 H66 UNL 1 4.411 -0.429 -2.591 1.00 0.00 H HETATM 127 H67 UNL 1 5.352 1.695 -2.479 1.00 0.00 H HETATM 128 H68 UNL 1 4.379 2.167 -1.071 1.00 0.00 H HETATM 129 H69 UNL 1 5.837 2.841 0.155 1.00 0.00 H HETATM 130 H70 UNL 1 5.697 1.612 1.461 1.00 0.00 H HETATM 131 H71 UNL 1 7.277 1.985 0.763 1.00 0.00 H HETATM 132 H72 UNL 1 9.570 -1.219 2.011 1.00 0.00 H HETATM 133 H73 UNL 1 9.971 -1.503 0.308 1.00 0.00 H CONECT 1 2 61 62 63 CONECT 2 3 60 64 CONECT 3 4 65 66 CONECT 4 5 67 68 CONECT 5 6 59 69 CONECT 6 7 8 70 CONECT 7 71 72 73 CONECT 8 9 57 74 CONECT 9 10 59 75 CONECT 10 11 76 77 CONECT 11 12 57 78 CONECT 12 13 54 79 CONECT 13 14 80 81 CONECT 14 15 15 82 CONECT 15 16 52 CONECT 16 17 83 84 CONECT 17 18 50 85 CONECT 18 19 CONECT 19 20 38 86 CONECT 20 21 CONECT 21 22 24 87 CONECT 22 23 88 89 CONECT 23 90 CONECT 24 25 36 91 CONECT 25 26 CONECT 26 27 34 92 CONECT 27 28 CONECT 28 29 30 93 CONECT 29 94 95 96 CONECT 30 31 32 97 CONECT 31 98 CONECT 32 33 34 99 CONECT 33 100 CONECT 34 35 101 CONECT 35 102 CONECT 36 37 38 103 CONECT 37 104 CONECT 38 39 105 CONECT 39 40 CONECT 40 41 48 106 CONECT 41 42 CONECT 42 43 44 107 CONECT 43 108 109 110 CONECT 44 45 46 111 CONECT 45 112 CONECT 46 47 48 113 CONECT 47 114 CONECT 48 49 115 CONECT 49 116 CONECT 50 51 117 118 CONECT 51 52 119 120 CONECT 52 53 54 CONECT 53 121 122 123 CONECT 54 55 124 CONECT 55 56 125 126 CONECT 56 57 127 128 CONECT 57 58 CONECT 58 129 130 131 CONECT 59 60 CONECT 60 132 133 END SMILES for HMDB0240575 (Α-chaconine)[H][C@@]1(C)[C@@]2([H])CC[C@]([H])(C)CN2[C@@]2([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@]([H])(CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]12[H])O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O[C@]1([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O INCHI for HMDB0240575 (Α-chaconine)InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3/t19-,20+,21-,22-,24-,25+,26-,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-,45-/m0/s1 3D Structure for HMDB0240575 (Α-chaconine) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C45H73NO14 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 852.0594 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 851.503106049 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-{[(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-{[(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@]1(C)[C@@]2([H])CC[C@]([H])(C)CN2[C@@]2([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@]([H])(CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]12[H])O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O[C@]1([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3/t19-,20+,21-,22-,24-,25+,26-,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-,45-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | TYNQWWGVEGFKRU-AJDPQWBVSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesUnderivatized | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations |
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| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB093773 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00002242 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 391274 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | C10796 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Chaconine | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 442971 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | rw1701551 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
