Showing metabocard for Aplasmomycin C (MMDBc0021099)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-05-15 11:13:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-31 06:47:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0021099 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Aplasmomycin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (1R,2S,5S,6R,8S,9Z,12S,14S,17R,18S,22S,25S,26R,28S,29Z,32S,34S,37R)-12,32-bis(acetyloxy)-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boraoctacyclo[18.17.1.1¹,³⁴.1²,²⁰.1⁵,⁸.1¹⁴,¹⁸.1²⁵,²⁸.0¹⁸,²²]tritetraconta-9,29-dien-20-uide is an extremely weak basic (essentially neutral) compound (based on its pKa). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007fecfc5d0c50>
Mrv1652305152113132D
79 86 0 0 1 0 999 V2000
12.3409 4.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9742 -0.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4870 4.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9860 1.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4808 7.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8399 -1.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6280 5.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0120 5.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9969 -0.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5470 -0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4731 4.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9563 0.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0342 4.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1047 1.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1516 5.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5055 -0.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2122 5.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3199 -0.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3900 5.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1184 -0.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2834 2.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5535 2.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5327 4.4954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7978 -0.0724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1980 3.3813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4709 2.1021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0325 6.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0431 -1.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0600 2.0040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8883 3.4126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4210 3.0972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3054 2.1091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9598 5.2812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6727 -0.5008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2615 4.3358 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1472 0.2558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4319 3.2388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5802 1.2384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1277 3.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7492 1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4574 4.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0109 0.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7454 3.7060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3256 0.8795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4961 2.2814 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0
8.2086 6.7503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8300 -2.6779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6267 4.2839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5446 0.4666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5971 2.6585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2194 2.8978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4081 5.9738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4595 -1.2978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9122 3.6873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0019 1.6438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2583 4.0247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1344 0.3579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3079 2.4472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7027 2.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1396 3.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8874 1.5154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8679 5.5267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7245 0.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2624 4.5402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9281 1.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8694 3.7422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3589 0.6261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0208 3.4417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6565 2.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8440 1.7470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1823 3.8395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6262 2.8759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0693 1.3187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5115 4.5886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8859 0.2961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7823 3.6643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2850 1.0693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1088 2.7671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3096 1.6237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13 11 2 0 0 0 0
14 12 2 0 0 0 0
15 11 1 0 0 0 0
16 12 1 0 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
23 1 1 1 0 0 0
23 17 1 0 0 0 0
24 2 1 1 0 0 0
24 18 1 0 0 0 0
25 3 1 1 0 0 0
26 4 1 1 0 0 0
27 5 1 0 0 0 0
28 6 1 0 0 0 0
29 14 1 0 0 0 0
29 21 1 0 0 0 0
30 13 1 0 0 0 0
30 22 1 0 0 0 0
31 21 1 0 0 0 0
31 25 1 0 0 0 0
32 22 1 0 0 0 0
32 26 1 0 0 0 0
33 15 1 0 0 0 0
34 16 1 0 0 0 0
35 19 1 0 0 0 0
36 20 1 0 0 0 0
39 37 1 0 0 0 0
40 38 1 0 0 0 0
41 7 1 0 0 0 0
41 8 1 0 0 0 0
41 33 1 0 0 0 0
41 35 1 0 0 0 0
42 9 1 0 0 0 0
42 10 1 0 0 0 0
42 34 1 0 0 0 0
42 36 1 0 0 0 0
43 23 1 0 0 0 0
43 37 1 0 0 0 0
44 24 1 0 0 0 0
44 38 1 0 0 0 0
46 27 2 0 0 0 0
47 28 2 0 0 0 0
48 39 2 0 0 0 0
49 40 2 0 0 0 0
50 25 1 0 0 0 0
50 29 1 0 0 0 0
51 26 1 0 0 0 0
51 30 1 0 0 0 0
52 27 1 0 0 0 0
33 52 1 1 0 0 0
53 28 1 0 0 0 0
34 53 1 1 0 0 0
54 31 1 0 0 0 0
54 39 1 0 0 0 0
55 32 1 0 0 0 0
55 40 1 0 0 0 0
56 35 1 0 0 0 0
56 43 1 0 0 0 0
57 36 1 0 0 0 0
57 44 1 0 0 0 0
58 37 1 0 0 0 0
58 45 1 0 0 0 0
59 38 1 0 0 0 0
59 45 1 0 0 0 0
43 60 1 1 0 0 0
60 45 1 0 0 0 0
44 61 1 1 0 0 0
61 45 1 0 0 0 0
62 11 1 0 0 0 0
63 12 1 0 0 0 0
64 13 1 0 0 0 0
65 14 1 0 0 0 0
23 66 1 6 0 0 0
24 67 1 6 0 0 0
25 68 1 6 0 0 0
26 69 1 6 0 0 0
29 70 1 1 0 0 0
30 71 1 1 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 1 0 0 0
35 76 1 1 0 0 0
36 77 1 1 0 0 0
37 78 1 6 0 0 0
38 79 1 6 0 0 0
M CHG 1 45 -1
M END
3D SDF for #<Metabolite:0x00007fecfc5d0c50>
Mrv1652305152113132D
79 86 0 0 1 0 999 V2000
12.3409 4.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9742 -0.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4870 4.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9860 1.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4808 7.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8399 -1.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6280 5.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0120 5.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9969 -0.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5470 -0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4731 4.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9563 0.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0342 4.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1047 1.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1516 5.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5055 -0.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2122 5.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3199 -0.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3900 5.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1184 -0.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2834 2.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5535 2.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5327 4.4954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7978 -0.0724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1980 3.3813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4709 2.1021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0325 6.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0431 -1.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0600 2.0040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8883 3.4126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4210 3.0972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3054 2.1091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9598 5.2812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6727 -0.5008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2615 4.3358 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1472 0.2558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4319 3.2388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5802 1.2384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1277 3.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7492 1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4574 4.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0109 0.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7454 3.7060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3256 0.8795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4961 2.2814 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0
8.2086 6.7503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8300 -2.6779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6267 4.2839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5446 0.4666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5971 2.6585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2194 2.8978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4081 5.9738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4595 -1.2978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9122 3.6873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0019 1.6438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2583 4.0247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1344 0.3579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3079 2.4472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7027 2.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1396 3.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8874 1.5154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8679 5.5267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7245 0.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2624 4.5402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9281 1.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8694 3.7422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3589 0.6261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0208 3.4417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6565 2.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8440 1.7470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1823 3.8395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6262 2.8759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0693 1.3187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5115 4.5886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8859 0.2961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7823 3.6643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2850 1.0693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1088 2.7671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3096 1.6237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13 11 2 0 0 0 0
14 12 2 0 0 0 0
15 11 1 0 0 0 0
16 12 1 0 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
23 1 1 1 0 0 0
23 17 1 0 0 0 0
24 2 1 1 0 0 0
24 18 1 0 0 0 0
25 3 1 1 0 0 0
26 4 1 1 0 0 0
27 5 1 0 0 0 0
28 6 1 0 0 0 0
29 14 1 0 0 0 0
29 21 1 0 0 0 0
30 13 1 0 0 0 0
30 22 1 0 0 0 0
31 21 1 0 0 0 0
31 25 1 0 0 0 0
32 22 1 0 0 0 0
32 26 1 0 0 0 0
33 15 1 0 0 0 0
34 16 1 0 0 0 0
35 19 1 0 0 0 0
36 20 1 0 0 0 0
39 37 1 0 0 0 0
40 38 1 0 0 0 0
41 7 1 0 0 0 0
41 8 1 0 0 0 0
41 33 1 0 0 0 0
41 35 1 0 0 0 0
42 9 1 0 0 0 0
42 10 1 0 0 0 0
42 34 1 0 0 0 0
42 36 1 0 0 0 0
43 23 1 0 0 0 0
43 37 1 0 0 0 0
44 24 1 0 0 0 0
44 38 1 0 0 0 0
46 27 2 0 0 0 0
47 28 2 0 0 0 0
48 39 2 0 0 0 0
49 40 2 0 0 0 0
50 25 1 0 0 0 0
50 29 1 0 0 0 0
51 26 1 0 0 0 0
51 30 1 0 0 0 0
52 27 1 0 0 0 0
33 52 1 1 0 0 0
53 28 1 0 0 0 0
34 53 1 1 0 0 0
54 31 1 0 0 0 0
54 39 1 0 0 0 0
55 32 1 0 0 0 0
55 40 1 0 0 0 0
56 35 1 0 0 0 0
56 43 1 0 0 0 0
57 36 1 0 0 0 0
57 44 1 0 0 0 0
58 37 1 0 0 0 0
58 45 1 0 0 0 0
59 38 1 0 0 0 0
59 45 1 0 0 0 0
43 60 1 1 0 0 0
60 45 1 0 0 0 0
44 61 1 1 0 0 0
61 45 1 0 0 0 0
62 11 1 0 0 0 0
63 12 1 0 0 0 0
64 13 1 0 0 0 0
65 14 1 0 0 0 0
23 66 1 6 0 0 0
24 67 1 6 0 0 0
25 68 1 6 0 0 0
26 69 1 6 0 0 0
29 70 1 1 0 0 0
30 71 1 1 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 1 0 0 0
35 76 1 1 0 0 0
36 77 1 1 0 0 0
37 78 1 6 0 0 0
38 79 1 6 0 0 0
M CHG 1 45 -1
M END
> <DATABASE_ID>
MMDBc0021099
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C1=C([H])\[C@]2([H])C[C@]([H])(OC(=O)[C@@]3([H])O[B-]45O[C@]([H])(C(=O)O[C@@]6([H])C[C@]([H])(O[C@]6([H])C)\C([H])=C([H])/C[C@]([H])(OC(C)=O)C(C)(C)[C@]6([H])CC[C@@]([H])(C)[C@@]3(O4)O6)[C@]3(O5)O[C@@]([H])(CC[C@@]3([H])C)C(C)(C)[C@]([H])(C1)OC(C)=O)[C@@]([H])(C)O2
> <INCHI_IDENTIFIER>
InChI=1S/C44H64BO16/c1-23-17-19-35-41(7,8)33(52-27(5)46)15-11-13-30-22-32(26(4)51-30)55-40(49)38-44-24(2)18-20-36(57-44)42(9,10)34(53-28(6)47)16-12-14-29-21-31(25(3)50-29)54-39(48)37-43(23,56-35)60-45(58-37,59-38)61-44/h11-14,23-26,29-38H,15-22H2,1-10H3/q-1/b13-11-,14-12-/t23-,24-,25-,26-,29-,30-,31+,32+,33+,34+,35+,36+,37-,38-,43-,44+,45?/m1/s1
> <INCHI_KEY>
ALZCWBWMDGBRCS-QGBRPIARSA-N
> <FORMULA>
C44H64BO16
> <MOLECULAR_WEIGHT>
859.79
> <EXACT_MASS>
859.42929
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
125
> <JCHEM_AVERAGE_POLARIZABILITY>
88.71178939076522
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2S,5S,6R,8S,9E,12S,14S,17R,18R,22S,25S,26R,28S,29E,32S,34S,37R)-12,32-bis(acetyloxy)-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boraoctacyclo[18.17.1.1^{1,34}.1^{2,20}.1^{5,8}.1^{14,18}.1^{25,28}.0^{18,22}]tritetraconta-9,29-dien-20-uide
> <ALOGPS_LOGP>
4.95
> <JCHEM_LOGP>
4.714399999999999
> <ALOGPS_LOGS>
-5.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_BASIC>
-3.440231143692435
> <JCHEM_POLAR_SURFACE_AREA>
179.03999999999996
> <JCHEM_REFRACTIVITY>
208.9878
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.36e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,6R,8S,9E,12S,14S,17R,18R,22S,25S,26R,28S,29E,32S,34S,37R)-12,32-bis(acetyloxy)-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boraoctacyclo[18.17.1.1^{1,34}.1^{2,20}.1^{5,8}.1^{14,18}.1^{25,28}.0^{18,22}]tritetraconta-9,29-dien-20-uide
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x00007fecfc5d0c50>HEADER PROTEIN 15-MAY-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 15-MAY-21 0 HETATM 1 C UNK 0 23.036 8.082 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 16.752 -0.224 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 27.042 7.754 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 11.174 2.678 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 17.698 13.815 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 25.835 -3.112 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 17.972 10.104 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 18.689 9.737 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 22.394 -1.448 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 21.554 -1.182 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 13.950 9.270 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 26.052 0.654 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 13.131 7.931 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 26.329 2.184 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 15.216 10.185 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 25.210 -0.667 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 20.930 9.891 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 19.264 -1.497 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 19.395 9.676 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 20.754 -1.073 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 24.796 4.271 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 14.100 5.427 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 21.528 8.391 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 18.289 -0.135 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 26.503 6.312 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 12.079 3.924 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 16.861 12.522 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 24.347 -3.511 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 26.245 3.741 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 12.858 6.370 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 25.053 5.781 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 13.637 3.937 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 16.725 9.858 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 23.656 -0.935 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 19.155 8.094 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 20.808 0.478 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 21.340 6.046 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 17.883 2.312 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 22.638 6.770 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 16.332 2.363 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 17.654 8.597 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 22.420 0.092 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 20.058 6.918 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 19.275 1.642 0.000 0.00 0.00 C+0 HETATM 45 B UNK 0 19.593 4.259 0.000 0.00 0.00 B-1 HETATM 46 O UNK 0 15.323 12.600 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 23.949 -4.999 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 23.570 7.997 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 15.950 0.871 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 27.248 4.963 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 11.610 5.409 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 17.562 11.151 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 23.258 -2.423 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 24.103 6.883 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 14.937 3.068 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 21.016 7.513 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 18.917 0.668 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 21.108 4.568 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 18.112 3.823 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 18.927 5.728 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 20.323 2.829 0.000 0.00 0.00 O+0 HETATM 62 H UNK 0 12.820 10.317 0.000 0.00 0.00 H+0 HETATM 63 H UNK 0 27.486 0.092 0.000 0.00 0.00 H+0 HETATM 64 H UNK 0 11.690 8.475 0.000 0.00 0.00 H+0 HETATM 65 H UNK 0 27.866 2.088 0.000 0.00 0.00 H+0 HETATM 66 H UNK 0 22.156 6.985 0.000 0.00 0.00 H+0 HETATM 67 H UNK 0 17.470 1.169 0.000 0.00 0.00 H+0 HETATM 68 H UNK 0 28.039 6.425 0.000 0.00 0.00 H+0 HETATM 69 H UNK 0 10.559 4.171 0.000 0.00 0.00 H+0 HETATM 70 H UNK 0 27.709 3.261 0.000 0.00 0.00 H+0 HETATM 71 H UNK 0 11.540 7.167 0.000 0.00 0.00 H+0 HETATM 72 H UNK 0 23.569 5.368 0.000 0.00 0.00 H+0 HETATM 73 H UNK 0 13.196 2.461 0.000 0.00 0.00 H+0 HETATM 74 H UNK 0 15.888 8.565 0.000 0.00 0.00 H+0 HETATM 75 H UNK 0 24.054 0.553 0.000 0.00 0.00 H+0 HETATM 76 H UNK 0 18.260 6.840 0.000 0.00 0.00 H+0 HETATM 77 H UNK 0 21.065 1.996 0.000 0.00 0.00 H+0 HETATM 78 H UNK 0 22.603 5.165 0.000 0.00 0.00 H+0 HETATM 79 H UNK 0 19.245 3.031 0.000 0.00 0.00 H+0 CONECT 1 23 CONECT 2 24 CONECT 3 25 CONECT 4 26 CONECT 5 27 CONECT 6 28 CONECT 7 41 CONECT 8 41 CONECT 9 42 CONECT 10 42 CONECT 11 13 15 62 CONECT 12 14 16 63 CONECT 13 11 30 64 CONECT 14 12 29 65 CONECT 15 11 33 CONECT 16 12 34 CONECT 17 19 23 CONECT 18 20 24 CONECT 19 17 35 CONECT 20 18 36 CONECT 21 29 31 CONECT 22 30 32 CONECT 23 1 17 43 66 CONECT 24 2 18 44 67 CONECT 25 3 31 50 68 CONECT 26 4 32 51 69 CONECT 27 5 46 52 CONECT 28 6 47 53 CONECT 29 14 21 50 70 CONECT 30 13 22 51 71 CONECT 31 21 25 54 72 CONECT 32 22 26 55 73 CONECT 33 15 41 52 74 CONECT 34 16 42 53 75 CONECT 35 19 41 56 76 CONECT 36 20 42 57 77 CONECT 37 39 43 58 78 CONECT 38 40 44 59 79 CONECT 39 37 48 54 CONECT 40 38 49 55 CONECT 41 7 8 33 35 CONECT 42 9 10 34 36 CONECT 43 23 37 56 60 CONECT 44 24 38 57 61 CONECT 45 58 59 60 61 CONECT 46 27 CONECT 47 28 CONECT 48 39 CONECT 49 40 CONECT 50 25 29 CONECT 51 26 30 CONECT 52 27 33 CONECT 53 28 34 CONECT 54 31 39 CONECT 55 32 40 CONECT 56 35 43 CONECT 57 36 44 CONECT 58 37 45 CONECT 59 38 45 CONECT 60 43 45 CONECT 61 44 45 CONECT 62 11 CONECT 63 12 CONECT 64 13 CONECT 65 14 CONECT 66 23 CONECT 67 24 CONECT 68 25 CONECT 69 26 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 MASTER 0 0 0 0 0 0 0 0 79 0 172 0 END SMILES for #<Metabolite:0x00007fecfc5d0c50>[H]\C1=C([H])\[C@]2([H])C[C@]([H])(OC(=O)[C@@]3([H])O[B-]45O[C@]([H])(C(=O)O[C@@]6([H])C[C@]([H])(O[C@]6([H])C)\C([H])=C([H])/C[C@]([H])(OC(C)=O)C(C)(C)[C@]6([H])CC[C@@]([H])(C)[C@@]3(O4)O6)[C@]3(O5)O[C@@]([H])(CC[C@@]3([H])C)C(C)(C)[C@]([H])(C1)OC(C)=O)[C@@]([H])(C)O2 INCHI for #<Metabolite:0x00007fecfc5d0c50>InChI=1S/C44H64BO16/c1-23-17-19-35-41(7,8)33(52-27(5)46)15-11-13-30-22-32(26(4)51-30)55-40(49)38-44-24(2)18-20-36(57-44)42(9,10)34(53-28(6)47)16-12-14-29-21-31(25(3)50-29)54-39(48)37-43(23,56-35)60-45(58-37,59-38)61-44/h11-14,23-26,29-38H,15-22H2,1-10H3/q-1/b13-11-,14-12-/t23-,24-,25-,26-,29-,30-,31+,32+,33+,34+,35+,36+,37-,38-,43-,44+,45?/m1/s1 3D Structure for #<Metabolite:0x00007fecfc5d0c50> | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C44H64BO16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 859.79 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 859.42929 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2S,5S,6R,8S,9E,12S,14S,17R,18R,22S,25S,26R,28S,29E,32S,34S,37R)-12,32-bis(acetyloxy)-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boraoctacyclo[18.17.1.1^{1,34}.1^{2,20}.1^{5,8}.1^{14,18}.1^{25,28}.0^{18,22}]tritetraconta-9,29-dien-20-uide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2S,5S,6R,8S,9E,12S,14S,17R,18R,22S,25S,26R,28S,29E,32S,34S,37R)-12,32-bis(acetyloxy)-6,13,13,17,26,33,33,37-octamethyl-3,23-dioxo-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boraoctacyclo[18.17.1.1^{1,34}.1^{2,20}.1^{5,8}.1^{14,18}.1^{25,28}.0^{18,22}]tritetraconta-9,29-dien-20-uide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]\C1=C([H])\[C@]2([H])C[C@]([H])(OC(=O)[C@@]3([H])O[B-]45O[C@]([H])(C(=O)O[C@@]6([H])C[C@]([H])(O[C@]6([H])C)\C([H])=C([H])/C[C@]([H])(OC(C)=O)C(C)(C)[C@]6([H])CC[C@@]([H])(C)[C@@]3(O4)O6)[C@]3(O5)O[C@@]([H])(CC[C@@]3([H])C)C(C)(C)[C@]([H])(C1)OC(C)=O)[C@@]([H])(C)O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C44H64BO16/c1-23-17-19-35-41(7,8)33(52-27(5)46)15-11-13-30-22-32(26(4)51-30)55-40(49)38-44-24(2)18-20-36(57-44)42(9,10)34(53-28(6)47)16-12-14-29-21-31(25(3)50-29)54-39(48)37-43(23,56-35)60-45(58-37,59-38)61-44/h11-14,23-26,29-38H,15-22H2,1-10H3/q-1/b13-11-,14-12-/t23-,24-,25-,26-,29-,30-,31+,32+,33+,34+,35+,36+,37-,38-,43-,44+,45?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ALZCWBWMDGBRCS-QGBRPIARSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Expected Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Human Pathways | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Health Effects and Bioactivity | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Exposure Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Host Biospecimen and Location | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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