Showing metabocard for Adenosyl cobyrinate diamide (MMDBc0048053)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2022-04-29 21:47:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-09-01 02:14:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0048053 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Adenosyl cobyrinate diamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Adenosyl cobyrinic acid a,c diamide, also known as adenosylcob(iii)yrinate a,c-diamide, belongs to the class of organic compounds known as precorrins. These are intermediates formed by methylation at one or more of the four rings prior to the formation of the macrocyclic corrin ring. A cobalt corrinoid that is cob(III)yrinic acid a,c-diamide having a 5'-adenosyl group attached to the central cobalt atom. Adenosyl cobyrinic acid a,c diamide is a very strong basic compound (based on its pKa). Adenosyl cobyrinic acid a,c diamide exists in all living organisms, ranging from bacteria to humans. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x000055d2475ed9d0>
Mrv1652306071800012D
83 90 0 0 0 0 999 V2000
-0.7084 1.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7292 1.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6666 0.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0834 0.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6666 -0.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7292 -1.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7084 -1.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8333 0.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8542 0.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8542 -0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8333 -0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4584 -2.0379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4584 -2.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1729 -3.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1729 -4.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8873 -4.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 1.4620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4584 2.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1729 3.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1729 4.1079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4584 2.0454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 2.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4371 -2.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1514 -3.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0283 9.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8352 9.0077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0902 8.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5381 7.6099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7312 7.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4762 8.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6512 8.5661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3963 7.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0637 7.2966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0637 6.4716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3963 5.9866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6512 5.2020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1663 4.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4762 5.2020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9611 4.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7312 5.9866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5158 6.2416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4386 4.5204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8458 -0.0256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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40 8 1 0 0 0 0
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53 40 1 0 0 0 0
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21 51 1 6 0 0 0
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76 77 1 6 0 0 0
76 78 1 0 0 0 0
78 79 1 6 0 0 0
M CHG 1 61 1
M END
3D MOL for #<Metabolite:0x000055d2475ed9d0>HMDB0060429
RDKit 3D
adenosylcob(III)yrinic acid a,c-diamide
155162 0 0 0 0 0 0 0 0999 V2000
-2.4900 -1.7672 3.7243 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4848 5.5687 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7994 3.7544 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4042 4.4069 1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9849 5.4592 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9079 5.9468 0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4115 6.4128 -1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1567 1.7514 3.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6424 2.9609 1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4080 2.7049 3.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6385 4.5249 1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9177 5.0211 2.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1064 5.7153 4.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5881 -0.5035 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8320 1.0842 0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2852 1.0695 1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1889 0.8305 3.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7597 0.6116 4.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1219 -2.7239 2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9048 -2.5683 2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
10 12 2 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
23 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
18 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
13 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
34 39 1 0
39 40 1 6
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
33 46 1 0
46 47 1 6
46 48 1 0
48 49 2 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
50 56 1 0
56 57 1 6
56 58 1 0
58 59 1 0
59 60 1 0
59 61 2 0
9 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
62 68 1 0
68 69 1 0
68 70 1 0
5 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 2 0
74 76 1 0
71 77 1 0
77 78 1 6
77 79 1 0
79 80 1 0
80 81 1 0
80 82 2 0
49 2 1 0
77 3 1 0
68 7 1 0
39 12 1 0
56 46 1 0
31 16 1 0
28 19 1 0
28 22 1 0
1 83 1 0
1 84 1 0
1 85 1 0
6 86 1 0
11 87 1 0
11 88 1 0
11 89 1 0
15 90 1 0
15 91 1 0
16 92 1 1
18 93 1 1
20 94 1 0
24 95 1 0
24 96 1 0
26 97 1 0
29 98 1 6
30 99 1 0
31100 1 6
32101 1 0
33102 1 6
34103 1 1
35104 1 0
35105 1 0
38106 1 0
40107 1 0
40108 1 0
40109 1 0
41110 1 0
41111 1 0
42112 1 0
42113 1 0
45114 1 0
47115 1 0
47116 1 0
47117 1 0
50118 1 1
51119 1 0
51120 1 0
52121 1 0
52122 1 0
55123 1 0
57124 1 0
57125 1 0
57126 1 0
58127 1 0
58128 1 0
60129 1 0
60130 1 0
62131 1 6
63132 1 0
63133 1 0
64134 1 0
64135 1 0
67136 1 0
69137 1 0
69138 1 0
69139 1 0
70140 1 0
70141 1 0
70142 1 0
71143 1 1
72144 1 0
72145 1 0
73146 1 0
73147 1 0
76148 1 0
78149 1 0
78150 1 0
78151 1 0
79152 1 0
79153 1 0
81154 1 0
81155 1 0
M CHG 1 14 1
M END
3D SDF for #<Metabolite:0x000055d2475ed9d0>
Mrv1652306071800012D
83 90 0 0 0 0 999 V2000
-0.7084 1.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7292 1.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6666 0.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0834 0.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6666 -0.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7292 -1.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7084 -1.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8333 0.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8542 0.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8542 -0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8333 -0.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4584 -2.0379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4584 -2.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1729 -3.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1729 -4.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8873 -4.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 1.4620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4584 2.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1729 3.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1729 4.1079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4584 2.0454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 2.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4371 -2.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1514 -3.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1511 -4.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8653 -4.5135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4364 -4.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0208 -1.4546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8458 1.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2583 2.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0833 2.1765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4379 2.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7236 3.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7239 4.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0097 4.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4375 2.0454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0208 1.4620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6458 0.7121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0833 -0.7401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2583 -0.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8458 -1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1520 -2.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4375 -2.0379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4708 0.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 -1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1729 2.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4333 2.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6458 -0.7046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4708 -0.7046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 1.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 1.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1250 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8458 2.8910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8874 2.8704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 Co 0 3 0 0 0 0 0 0 0 0 0 0
2.7733 9.9638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0283 9.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8352 9.0077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0902 8.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5381 7.6099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7312 7.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4762 8.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6512 8.5661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3963 7.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0637 7.2966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0637 6.4716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3963 5.9866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6512 5.2020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1663 4.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4762 5.2020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9611 4.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7312 5.9866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5158 6.2416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4386 4.5204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 0.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4584 -4.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8458 -0.0256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 23 1 0 0 0 0
7 23 2 0 0 0 0
12 6 1 0 0 0 0
10 6 2 0 0 0 0
11 7 1 0 0 0 0
45 7 1 0 0 0 0
5 10 1 0 0 0 0
24 12 1 0 0 0 0
5 24 1 0 0 0 0
4 5 2 0 0 0 0
3 4 1 0 0 0 0
9 3 2 0 0 0 0
17 3 1 0 0 0 0
2 9 1 0 0 0 0
21 17 1 0 0 0 0
21 2 1 0 0 0 0
22 2 2 0 0 0 0
1 22 1 0 0 0 0
8 1 2 0 0 0 0
38 1 1 0 0 0 0
40 8 1 0 0 0 0
39 40 1 0 0 0 0
38 39 1 0 0 0 0
11 53 1 0 0 0 0
30 53 1 0 0 0 0
30 45 1 0 0 0 0
53 40 1 0 0 0 0
12 13 1 6 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 82 1 0 0 0 0
17 55 1 6 0 0 0
21 18 1 1 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 60 1 0 0 0 0
45 25 1 6 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
30 43 1 1 0 0 0
39 31 1 1 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 59 1 0 0 0 0
38 34 1 6 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 80 1 0 0 0 0
42 43 1 0 0 0 0
83 42 1 0 0 0 0
42 41 2 0 0 0 0
53 54 1 1 0 0 0
55 57 1 0 0 0 0
58 56 2 0 0 0 0
57 58 1 0 0 0 0
58 81 1 0 0 0 0
11 61 1 0 0 0 0
45 44 1 1 0 0 0
40 46 1 6 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
21 51 1 6 0 0 0
39 52 1 6 0 0 0
61 75 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 68 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 71 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
72 71 1 1 0 0 0
72 73 1 0 0 0 0
72 78 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 1 0 0 0
74 76 1 0 0 0 0
76 77 1 6 0 0 0
76 78 1 0 0 0 0
78 79 1 6 0 0 0
M CHG 1 61 1
M END
> <DATABASE_ID>
MMDBc0048053
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)/[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)\C(C)(C)[C@@H]1CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C45H62N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1
> <INCHI_KEY>
OCNLJCZKGHKJGF-NQYRMHKHSA-M
> <FORMULA>
C55H73CoN11O15
> <MOLECULAR_WEIGHT>
1187.166
> <EXACT_MASS>
1186.461960915
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
155
> <JCHEM_AVERAGE_POLARIZABILITY>
118.71640345565362
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(1R,2R,3S,4S,6Z,8S,9S,11Z,14S,18R,19R)-3,8-bis(carbamoylmethyl)-4,9,14,18-tetrakis(2-carboxyethyl)-19-(carboxymethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium
> <ALOGPS_LOGP>
0.57
> <JCHEM_LOGP>
-9.718613481485205
> <ALOGPS_LOGS>
-4.70
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.7079009940080287
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3028201980075433
> <JCHEM_PKA_STRONGEST_BASIC>
8.731980699372777
> <JCHEM_POLAR_SURFACE_AREA>
432.3100000000001
> <JCHEM_REFRACTIVITY>
288.9778000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.42e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(1R,2R,3S,4S,6Z,8S,9S,11Z,14S,18R,19R)-3,8-bis(carbamoylmethyl)-4,9,14,18-tetrakis(2-carboxyethyl)-19-(carboxymethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for #<Metabolite:0x000055d2475ed9d0>HMDB0060429
RDKit 3D
adenosylcob(III)yrinic acid a,c-diamide
155162 0 0 0 0 0 0 0 0999 V2000
-2.4900 -1.7672 3.7243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5124 -1.3401 2.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2454 -0.2660 1.9983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6146 0.6256 1.0154 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1155 1.8265 1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9645 2.8583 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8112 3.1447 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9487 2.0472 -0.6529 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1595 2.4297 -1.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9758 1.6792 -2.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1595 2.4619 -2.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9678 0.3546 -2.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7771 -0.4616 -1.0730 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0653 -0.6824 0.8002 Co 0 0 0 0 0 2 0 0 0 0 0 0
2.6077 -1.3404 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4365 -0.4840 2.0137 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6889 -1.0183 2.2371 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4072 -0.0177 2.8479 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8186 -0.1019 2.4961 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4021 -0.8049 1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7316 -0.5727 1.5874 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9864 0.2760 2.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1198 0.8730 3.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3690 0.5737 2.5235 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0007 1.7103 4.1538 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8103 1.9882 4.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7176 1.4203 4.1981 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7760 0.5708 3.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9000 1.3059 2.3451 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3654 1.9881 3.4349 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7439 0.8668 1.4501 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6669 1.7406 1.5811 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1839 -1.6946 -1.5905 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0203 -1.5359 -3.0785 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3020 -2.7825 -3.8191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0521 -2.8553 -5.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9445 -2.3450 -5.8681 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9287 -3.5246 -6.1446 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1729 -0.5318 -3.3758 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4880 -1.2102 -3.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8513 -0.0459 -4.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4366 1.1385 -5.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8802 1.1239 -5.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5551 2.2098 -5.5913 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5440 -0.0683 -5.9653 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9938 -2.1664 -0.8166 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2800 -1.8954 -1.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0935 -1.3977 0.3748 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7291 -2.0317 1.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4904 -3.5172 1.0743 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6559 -4.2903 1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6820 -5.7594 1.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0156 -6.2873 1.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9261 -5.5348 2.3527 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1829 -7.6407 1.9677 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0037 -3.6018 -0.3319 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9839 -4.4019 -1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3087 -4.2543 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -5.6386 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6106 -5.9470 1.5000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0221 -6.6531 -0.5733 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5655 3.8255 -2.0760 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4657 3.6837 -3.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9221 4.9574 -3.8559 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8101 4.6854 -5.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0761 3.5152 -5.3986 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3075 5.7850 -5.7183 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0740 4.3855 -0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0467 4.5530 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9019 5.5871 -0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8697 1.8050 2.4325 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8324 2.8616 2.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1687 4.2144 2.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1535 4.2673 3.8535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0123 3.7472 3.7700 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4663 4.9208 5.0366 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4883 0.3913 2.3193 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3992 0.5011 1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2608 0.1688 3.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8230 -1.1554 3.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9588 -2.2357 2.9179 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2497 -1.3385 4.9830 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2720 -0.9214 4.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3376 -2.3634 4.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6011 -2.4234 3.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8301 3.4687 -0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5282 2.9903 -1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0119 1.8697 -2.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8739 3.3060 -3.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2462 -1.4515 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6218 -2.3755 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8321 -0.3528 2.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3556 -0.1209 3.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8678 -1.4473 0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6211 0.9903 1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0232 -0.0612 3.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7186 2.6623 5.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6556 1.8902 1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2435 1.4031 4.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1380 0.8449 0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0088 2.6306 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9781 -2.5014 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9015 -0.9862 -3.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1780 -3.6942 -3.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3955 -3.0788 -3.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5529 -4.2450 -5.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3338 -0.4573 -3.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8062 -1.8227 -4.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6240 -1.8666 -2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2855 -0.0290 -4.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1179 -0.8671 -5.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9956 1.0513 -6.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0102 2.1231 -5.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0904 -0.7057 -6.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1508 -2.3935 -1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4880 -0.7906 -1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2894 -2.0872 -2.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6645 -3.7242 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6385 -3.9081 1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7933 -4.0324 2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3992 -6.2535 0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9743 -6.2131 2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3945 -8.2843 2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1358 -3.9596 -2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9273 -4.4667 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5670 -5.3832 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7877 -4.3905 -1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0166 -3.7130 0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1526 -5.2705 2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2963 -6.8339 1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3270 4.3945 -2.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3124 2.9675 -3.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8731 3.1500 -4.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0202 5.4608 -4.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4633 5.6542 -3.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2695 6.7202 -5.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4848 5.5687 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7994 3.7544 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4042 4.4069 1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9849 5.4592 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9079 5.9468 0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4115 6.4128 -1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1567 1.7514 3.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6424 2.9609 1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4080 2.7049 3.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6385 4.5249 1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9177 5.0211 2.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1064 5.7153 4.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5881 -0.5035 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8320 1.0842 0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2852 1.0695 1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1889 0.8305 3.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7597 0.6116 4.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1219 -2.7239 2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9048 -2.5683 2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
10 12 2 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
23 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
18 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
13 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
34 39 1 0
39 40 1 6
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
33 46 1 0
46 47 1 6
46 48 1 0
48 49 2 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
50 56 1 0
56 57 1 6
56 58 1 0
58 59 1 0
59 60 1 0
59 61 2 0
9 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
62 68 1 0
68 69 1 0
68 70 1 0
5 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 2 0
74 76 1 0
71 77 1 0
77 78 1 6
77 79 1 0
79 80 1 0
80 81 1 0
80 82 2 0
49 2 1 0
77 3 1 0
68 7 1 0
39 12 1 0
56 46 1 0
31 16 1 0
28 19 1 0
28 22 1 0
1 83 1 0
1 84 1 0
1 85 1 0
6 86 1 0
11 87 1 0
11 88 1 0
11 89 1 0
15 90 1 0
15 91 1 0
16 92 1 1
18 93 1 1
20 94 1 0
24 95 1 0
24 96 1 0
26 97 1 0
29 98 1 6
30 99 1 0
31100 1 6
32101 1 0
33102 1 6
34103 1 1
35104 1 0
35105 1 0
38106 1 0
40107 1 0
40108 1 0
40109 1 0
41110 1 0
41111 1 0
42112 1 0
42113 1 0
45114 1 0
47115 1 0
47116 1 0
47117 1 0
50118 1 1
51119 1 0
51120 1 0
52121 1 0
52122 1 0
55123 1 0
57124 1 0
57125 1 0
57126 1 0
58127 1 0
58128 1 0
60129 1 0
60130 1 0
62131 1 6
63132 1 0
63133 1 0
64134 1 0
64135 1 0
67136 1 0
69137 1 0
69138 1 0
69139 1 0
70140 1 0
70141 1 0
70142 1 0
71143 1 1
72144 1 0
72145 1 0
73146 1 0
73147 1 0
76148 1 0
78149 1 0
78150 1 0
78151 1 0
79152 1 0
79153 1 0
81154 1 0
81155 1 0
M CHG 1 14 1
M END
PDB for #<Metabolite:0x000055d2475ed9d0>HEADER PROTEIN 07-JUN-18 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 07-JUN-18 0 HETATM 1 C UNK 0 -1.322 3.118 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 1.361 3.118 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 3.111 1.329 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 3.889 0.007 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 3.111 -1.315 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 1.361 -3.104 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.322 -3.104 0.000 0.00 0.00 C+0 HETATM 8 N UNK 0 -1.555 1.601 0.000 0.00 0.00 N+0 HETATM 9 N UNK 0 1.595 1.601 0.000 0.00 0.00 N+0 HETATM 10 N UNK 0 1.595 -1.588 0.000 0.00 0.00 N+0 HETATM 11 N UNK 0 -1.555 -1.588 0.000 0.00 0.00 N+0 HETATM 12 C UNK 0 2.722 -3.804 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 2.722 -5.344 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 4.056 -6.114 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 4.056 -7.654 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 5.390 -8.424 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 3.850 2.729 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 2.722 5.358 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 4.056 6.128 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 4.056 7.668 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 2.722 3.818 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.000 3.896 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 0.000 -3.882 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 3.850 -2.715 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.683 -5.344 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.016 -6.115 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.015 -7.655 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -5.349 -8.425 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 -2.681 -8.424 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -3.772 -2.715 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.312 2.729 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -6.082 4.063 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -7.622 4.063 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -2.684 5.358 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.351 6.129 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.351 7.669 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.018 8.439 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -2.683 3.818 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.772 2.729 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.072 1.329 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -7.622 -1.382 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -6.082 -1.382 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.312 -2.715 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.017 -4.574 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.683 -3.804 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.612 1.329 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 0.000 5.436 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 0.000 -5.422 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 4.620 -4.049 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 5.390 -2.715 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 4.056 4.588 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.542 4.063 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -3.072 -1.315 0.000 0.00 0.00 C+0 HETATM 54 H UNK 0 -4.612 -1.315 0.000 0.00 0.00 H+0 HETATM 55 C UNK 0 5.390 2.729 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 8.470 2.729 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 6.160 1.395 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 7.700 1.395 0.000 0.00 0.00 C+0 HETATM 59 N UNK 0 -5.312 5.397 0.000 0.00 0.00 N+0 HETATM 60 N UNK 0 5.390 5.358 0.000 0.00 0.00 N+0 HETATM 61 Co UNK 0 0.000 0.000 0.000 0.00 0.00 Co+1 HETATM 62 N UNK 0 5.177 18.599 0.000 0.00 0.00 N+0 HETATM 63 C UNK 0 5.653 17.135 0.000 0.00 0.00 C+0 HETATM 64 N UNK 0 7.159 16.814 0.000 0.00 0.00 N+0 HETATM 65 C UNK 0 7.635 15.350 0.000 0.00 0.00 C+0 HETATM 66 N UNK 0 6.604 14.205 0.000 0.00 0.00 N+0 HETATM 67 C UNK 0 5.098 14.525 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 4.622 15.990 0.000 0.00 0.00 C+0 HETATM 69 N UNK 0 3.082 15.990 0.000 0.00 0.00 N+0 HETATM 70 C UNK 0 2.606 14.525 0.000 0.00 0.00 C+0 HETATM 71 N UNK 0 3.852 13.620 0.000 0.00 0.00 N+0 HETATM 72 C UNK 0 3.852 12.080 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 2.606 11.175 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 3.082 9.710 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 2.177 8.465 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 4.622 9.710 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 5.527 8.465 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 5.098 11.175 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 6.563 11.651 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 -2.685 8.438 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 8.470 0.062 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 2.722 -8.424 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -5.312 -0.048 0.000 0.00 0.00 O+0 CONECT 1 22 8 38 CONECT 2 9 21 22 CONECT 3 4 9 17 CONECT 4 5 3 CONECT 5 10 24 4 CONECT 6 23 12 10 CONECT 7 23 11 45 CONECT 8 1 40 CONECT 9 3 2 CONECT 10 6 5 CONECT 11 7 53 61 CONECT 12 6 24 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 82 CONECT 16 15 CONECT 17 3 21 55 CONECT 18 21 19 CONECT 19 18 20 60 CONECT 20 19 CONECT 21 17 2 18 51 CONECT 22 2 1 47 CONECT 23 6 7 48 CONECT 24 12 5 49 50 CONECT 25 45 26 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 CONECT 30 53 45 43 CONECT 31 39 32 CONECT 32 31 33 59 CONECT 33 32 CONECT 34 38 35 CONECT 35 34 36 CONECT 36 35 37 80 CONECT 37 36 CONECT 38 1 39 34 CONECT 39 40 38 31 52 CONECT 40 8 39 53 46 CONECT 41 42 CONECT 42 43 83 41 CONECT 43 30 42 CONECT 44 45 CONECT 45 7 30 25 44 CONECT 46 40 CONECT 47 22 CONECT 48 23 CONECT 49 24 CONECT 50 24 CONECT 51 21 CONECT 52 39 CONECT 53 11 30 40 54 CONECT 54 53 CONECT 55 17 57 CONECT 56 58 CONECT 57 55 58 CONECT 58 56 57 81 CONECT 59 32 CONECT 60 19 CONECT 61 11 75 CONECT 62 63 CONECT 63 62 64 68 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 71 CONECT 68 63 67 69 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 67 70 72 CONECT 72 71 73 78 CONECT 73 72 74 CONECT 74 73 75 76 CONECT 75 61 74 CONECT 76 74 77 78 CONECT 77 76 CONECT 78 72 76 79 CONECT 79 78 CONECT 80 36 CONECT 81 58 CONECT 82 15 CONECT 83 42 MASTER 0 0 0 0 0 0 0 0 83 0 180 0 END 3D PDB for #<Metabolite:0x000055d2475ed9d0>COMPND HMDB0001083 HETATM 1 C1 UNL 1 -4.695 -1.070 1.170 1.00 0.00 C HETATM 2 C2 UNL 1 -3.313 -0.674 1.373 1.00 0.00 C HETATM 3 C3 UNL 1 -3.062 0.596 1.673 1.00 0.00 C HETATM 4 N1 UNL 1 -1.940 1.191 0.959 1.00 0.00 N HETATM 5 C4 UNL 1 -2.263 2.413 0.721 1.00 0.00 C HETATM 6 C5 UNL 1 -1.450 3.182 -0.200 1.00 0.00 C HETATM 7 C6 UNL 1 -0.953 2.718 -1.293 1.00 0.00 C HETATM 8 N2 UNL 1 -0.843 1.311 -1.544 1.00 0.00 N HETATM 9 C7 UNL 1 -0.439 1.150 -2.767 1.00 0.00 C HETATM 10 C8 UNL 1 0.340 0.032 -3.290 1.00 0.00 C HETATM 11 C9 UNL 1 0.519 0.167 -4.777 1.00 0.00 C HETATM 12 C10 UNL 1 0.798 -0.906 -2.511 1.00 0.00 C HETATM 13 N3 UNL 1 1.183 -0.956 -1.228 1.00 0.00 N HETATM 14 CO1 UNL 1 2.663 0.226 -0.258 1.00 0.00 CO1+ HETATM 15 C11 UNL 1 1.556 0.895 0.970 1.00 0.00 C HETATM 16 C12 UNL 1 2.402 1.793 1.887 1.00 0.00 C HETATM 17 O1 UNL 1 3.396 1.015 2.467 1.00 0.00 O HETATM 18 C13 UNL 1 4.426 1.872 2.837 1.00 0.00 C HETATM 19 N4 UNL 1 5.687 1.162 2.890 1.00 0.00 N HETATM 20 C14 UNL 1 5.891 -0.165 3.062 1.00 0.00 C HETATM 21 N5 UNL 1 7.202 -0.438 3.045 1.00 0.00 N HETATM 22 C15 UNL 1 7.866 0.709 2.863 1.00 0.00 C HETATM 23 C16 UNL 1 9.232 0.936 2.777 1.00 0.00 C HETATM 24 N6 UNL 1 10.134 -0.148 2.880 1.00 0.00 N HETATM 25 N7 UNL 1 9.621 2.210 2.589 1.00 0.00 N HETATM 26 C17 UNL 1 8.701 3.215 2.490 1.00 0.00 C HETATM 27 N8 UNL 1 7.382 2.950 2.579 1.00 0.00 N HETATM 28 C18 UNL 1 6.915 1.698 2.768 1.00 0.00 C HETATM 29 C19 UNL 1 4.505 2.833 1.684 1.00 0.00 C HETATM 30 O2 UNL 1 4.768 4.130 2.140 1.00 0.00 O HETATM 31 C20 UNL 1 3.143 2.819 1.051 1.00 0.00 C HETATM 32 O3 UNL 1 2.504 4.036 1.199 1.00 0.00 O HETATM 33 C21 UNL 1 0.784 -2.120 -0.539 1.00 0.00 C HETATM 34 C22 UNL 1 1.154 -3.157 -1.703 1.00 0.00 C HETATM 35 C23 UNL 1 2.530 -3.672 -1.371 1.00 0.00 C HETATM 36 C24 UNL 1 3.165 -4.654 -2.225 1.00 0.00 C HETATM 37 O4 UNL 1 2.646 -5.152 -3.223 1.00 0.00 O HETATM 38 O5 UNL 1 4.464 -5.078 -1.907 1.00 0.00 O HETATM 39 C25 UNL 1 1.038 -2.405 -2.992 1.00 0.00 C HETATM 40 C26 UNL 1 2.443 -2.277 -3.613 1.00 0.00 C HETATM 41 C27 UNL 1 0.058 -2.866 -3.942 1.00 0.00 C HETATM 42 C28 UNL 1 -0.024 -4.174 -4.583 1.00 0.00 C HETATM 43 C29 UNL 1 -0.363 -5.404 -3.892 1.00 0.00 C HETATM 44 O6 UNL 1 -0.880 -5.572 -2.777 1.00 0.00 O HETATM 45 O7 UNL 1 -0.085 -6.659 -4.537 1.00 0.00 O HETATM 46 C30 UNL 1 -0.520 -2.351 0.061 1.00 0.00 C HETATM 47 C31 UNL 1 -1.645 -2.427 -0.975 1.00 0.00 C HETATM 48 N9 UNL 1 -1.035 -1.199 0.863 1.00 0.00 N HETATM 49 C32 UNL 1 -2.199 -1.624 1.268 1.00 0.00 C HETATM 50 C33 UNL 1 -2.149 -3.074 1.620 1.00 0.00 C HETATM 51 C34 UNL 1 -3.230 -3.926 1.198 1.00 0.00 C HETATM 52 C35 UNL 1 -3.255 -5.375 1.622 1.00 0.00 C HETATM 53 C36 UNL 1 -3.269 -5.529 3.096 1.00 0.00 C HETATM 54 O8 UNL 1 -2.258 -5.557 3.833 1.00 0.00 O HETATM 55 O9 UNL 1 -4.500 -5.658 3.777 1.00 0.00 O HETATM 56 C37 UNL 1 -0.710 -3.353 1.160 1.00 0.00 C HETATM 57 C38 UNL 1 -0.486 -4.785 0.781 1.00 0.00 C HETATM 58 C39 UNL 1 0.088 -3.058 2.417 1.00 0.00 C HETATM 59 C40 UNL 1 1.505 -3.070 2.463 1.00 0.00 C HETATM 60 N10 UNL 1 2.307 -1.956 2.789 1.00 0.00 N HETATM 61 O10 UNL 1 2.143 -4.143 2.205 1.00 0.00 O HETATM 62 C41 UNL 1 -0.931 2.396 -3.498 1.00 0.00 C HETATM 63 C42 UNL 1 -2.397 2.274 -3.653 1.00 0.00 C HETATM 64 C43 UNL 1 -3.031 3.424 -4.372 1.00 0.00 C HETATM 65 C44 UNL 1 -4.502 3.237 -4.534 1.00 0.00 C HETATM 66 O11 UNL 1 -5.147 4.144 -5.102 1.00 0.00 O HETATM 67 O12 UNL 1 -5.188 2.119 -4.094 1.00 0.00 O HETATM 68 C45 UNL 1 -0.400 3.382 -2.500 1.00 0.00 C HETATM 69 C46 UNL 1 -0.694 4.798 -2.678 1.00 0.00 C HETATM 70 C47 UNL 1 1.124 3.207 -2.474 1.00 0.00 C HETATM 71 C48 UNL 1 -3.477 2.825 1.506 1.00 0.00 C HETATM 72 C49 UNL 1 -4.667 2.923 0.636 1.00 0.00 C HETATM 73 C50 UNL 1 -4.536 3.926 -0.475 1.00 0.00 C HETATM 74 C51 UNL 1 -4.328 5.310 0.003 1.00 0.00 C HETATM 75 O13 UNL 1 -4.172 6.182 -0.915 1.00 0.00 O HETATM 76 O14 UNL 1 -4.293 5.721 1.309 1.00 0.00 O HETATM 77 C52 UNL 1 -3.526 1.682 2.504 1.00 0.00 C HETATM 78 C53 UNL 1 -4.728 1.565 3.298 1.00 0.00 C HETATM 79 C54 UNL 1 -2.341 1.999 3.444 1.00 0.00 C HETATM 80 C55 UNL 1 -2.688 3.115 4.346 1.00 0.00 C HETATM 81 N11 UNL 1 -1.779 3.611 5.318 1.00 0.00 N HETATM 82 O15 UNL 1 -3.808 3.688 4.303 1.00 0.00 O HETATM 83 H1 UNL 1 -5.416 -0.257 0.927 1.00 0.00 H HETATM 84 H2 UNL 1 -4.765 -1.720 0.273 1.00 0.00 H HETATM 85 H3 UNL 1 -5.156 -1.534 2.092 1.00 0.00 H HETATM 86 H4 UNL 1 -1.254 4.255 0.084 1.00 0.00 H HETATM 87 H5 UNL 1 0.885 1.250 -4.918 1.00 0.00 H HETATM 88 H6 UNL 1 1.264 -0.404 -5.258 1.00 0.00 H HETATM 89 H7 UNL 1 -0.459 0.186 -5.309 1.00 0.00 H HETATM 90 H8 UNL 1 0.761 1.557 0.617 1.00 0.00 H HETATM 91 H9 UNL 1 1.129 0.138 1.624 1.00 0.00 H HETATM 92 H10 UNL 1 1.757 2.222 2.659 1.00 0.00 H HETATM 93 H11 UNL 1 4.203 2.374 3.798 1.00 0.00 H HETATM 94 H12 UNL 1 5.109 -0.880 3.194 1.00 0.00 H HETATM 95 H13 UNL 1 10.906 -0.136 3.567 1.00 0.00 H HETATM 96 H14 UNL 1 10.028 -0.970 2.262 1.00 0.00 H HETATM 97 H15 UNL 1 9.098 4.209 2.338 1.00 0.00 H HETATM 98 H16 UNL 1 5.282 2.480 0.955 1.00 0.00 H HETATM 99 H17 UNL 1 4.654 4.165 3.140 1.00 0.00 H HETATM 100 H18 UNL 1 3.188 2.475 0.001 1.00 0.00 H HETATM 101 H19 UNL 1 2.726 4.676 0.479 1.00 0.00 H HETATM 102 H20 UNL 1 1.514 -2.439 0.228 1.00 0.00 H HETATM 103 H21 UNL 1 0.450 -3.938 -1.516 1.00 0.00 H HETATM 104 H22 UNL 1 2.389 -4.235 -0.385 1.00 0.00 H HETATM 105 H23 UNL 1 3.209 -2.856 -0.996 1.00 0.00 H HETATM 106 H24 UNL 1 4.632 -6.073 -1.810 1.00 0.00 H HETATM 107 H25 UNL 1 2.520 -2.805 -4.554 1.00 0.00 H HETATM 108 H26 UNL 1 2.707 -1.215 -3.856 1.00 0.00 H HETATM 109 H27 UNL 1 3.172 -2.495 -2.829 1.00 0.00 H HETATM 110 H28 UNL 1 -0.003 -2.092 -4.825 1.00 0.00 H HETATM 111 H29 UNL 1 -1.032 -2.695 -3.596 1.00 0.00 H HETATM 112 H30 UNL 1 0.835 -4.353 -5.319 1.00 0.00 H HETATM 113 H31 UNL 1 -0.877 -4.064 -5.364 1.00 0.00 H HETATM 114 H32 UNL 1 0.807 -6.672 -5.031 1.00 0.00 H HETATM 115 H33 UNL 1 -1.381 -1.564 -1.668 1.00 0.00 H HETATM 116 H34 UNL 1 -1.769 -3.375 -1.455 1.00 0.00 H HETATM 117 H35 UNL 1 -2.595 -2.079 -0.556 1.00 0.00 H HETATM 118 H36 UNL 1 -2.143 -3.157 2.778 1.00 0.00 H HETATM 119 H37 UNL 1 -4.255 -3.573 1.543 1.00 0.00 H HETATM 120 H38 UNL 1 -3.417 -4.000 0.076 1.00 0.00 H HETATM 121 H39 UNL 1 -2.600 -6.065 1.111 1.00 0.00 H HETATM 122 H40 UNL 1 -4.304 -5.793 1.288 1.00 0.00 H HETATM 123 H41 UNL 1 -4.638 -5.190 4.661 1.00 0.00 H HETATM 124 H42 UNL 1 -0.957 -5.165 -0.087 1.00 0.00 H HETATM 125 H43 UNL 1 -0.652 -5.378 1.724 1.00 0.00 H HETATM 126 H44 UNL 1 0.629 -4.896 0.609 1.00 0.00 H HETATM 127 H45 UNL 1 -0.265 -3.812 3.215 1.00 0.00 H HETATM 128 H46 UNL 1 -0.355 -2.101 2.902 1.00 0.00 H HETATM 129 H47 UNL 1 3.143 -1.779 2.180 1.00 0.00 H HETATM 130 H48 UNL 1 2.062 -1.357 3.595 1.00 0.00 H HETATM 131 H49 UNL 1 -0.466 2.570 -4.447 1.00 0.00 H HETATM 132 H50 UNL 1 -2.573 1.374 -4.322 1.00 0.00 H HETATM 133 H51 UNL 1 -2.933 1.999 -2.721 1.00 0.00 H HETATM 134 H52 UNL 1 -2.945 4.340 -3.718 1.00 0.00 H HETATM 135 H53 UNL 1 -2.518 3.685 -5.311 1.00 0.00 H HETATM 136 H54 UNL 1 -6.193 2.081 -4.143 1.00 0.00 H HETATM 137 H55 UNL 1 -0.717 5.064 -3.745 1.00 0.00 H HETATM 138 H56 UNL 1 -1.536 5.234 -2.107 1.00 0.00 H HETATM 139 H57 UNL 1 0.204 5.380 -2.283 1.00 0.00 H HETATM 140 H58 UNL 1 1.434 2.205 -2.813 1.00 0.00 H HETATM 141 H59 UNL 1 1.554 4.050 -3.042 1.00 0.00 H HETATM 142 H60 UNL 1 1.405 3.360 -1.394 1.00 0.00 H HETATM 143 H61 UNL 1 -3.298 3.795 2.012 1.00 0.00 H HETATM 144 H62 UNL 1 -4.914 1.944 0.122 1.00 0.00 H HETATM 145 H63 UNL 1 -5.603 3.179 1.175 1.00 0.00 H HETATM 146 H64 UNL 1 -5.453 3.954 -1.117 1.00 0.00 H HETATM 147 H65 UNL 1 -3.696 3.588 -1.134 1.00 0.00 H HETATM 148 H66 UNL 1 -5.049 5.657 1.965 1.00 0.00 H HETATM 149 H67 UNL 1 -5.295 0.613 3.115 1.00 0.00 H HETATM 150 H68 UNL 1 -4.475 1.472 4.393 1.00 0.00 H HETATM 151 H69 UNL 1 -5.439 2.442 3.283 1.00 0.00 H HETATM 152 H70 UNL 1 -1.469 2.273 2.789 1.00 0.00 H HETATM 153 H71 UNL 1 -2.038 1.099 3.997 1.00 0.00 H HETATM 154 H72 UNL 1 -1.593 3.107 6.209 1.00 0.00 H HETATM 155 H73 UNL 1 -1.242 4.512 5.203 1.00 0.00 H CONECT 1 2 83 84 85 CONECT 2 3 3 49 CONECT 3 4 77 CONECT 4 5 5 CONECT 5 6 71 CONECT 6 7 7 86 CONECT 7 8 68 CONECT 8 9 9 CONECT 9 10 62 CONECT 10 11 12 12 CONECT 11 87 88 89 CONECT 12 13 39 CONECT 13 14 33 CONECT 14 15 CONECT 15 16 90 91 CONECT 16 17 31 92 CONECT 17 18 CONECT 18 19 29 93 CONECT 19 20 28 CONECT 20 21 21 94 CONECT 21 22 CONECT 22 23 23 28 CONECT 23 24 25 CONECT 24 95 96 CONECT 25 26 26 CONECT 26 27 97 CONECT 27 28 28 CONECT 29 30 31 98 CONECT 30 99 CONECT 31 32 100 CONECT 32 101 CONECT 33 34 46 102 CONECT 34 35 39 103 CONECT 35 36 104 105 CONECT 36 37 37 38 CONECT 38 106 CONECT 39 40 41 CONECT 40 107 108 109 CONECT 41 42 110 111 CONECT 42 43 112 113 CONECT 43 44 44 45 CONECT 45 114 CONECT 46 47 48 56 CONECT 47 115 116 117 CONECT 48 49 49 CONECT 49 50 CONECT 50 51 56 118 CONECT 51 52 119 120 CONECT 52 53 121 122 CONECT 53 54 54 55 CONECT 55 123 CONECT 56 57 58 CONECT 57 124 125 126 CONECT 58 59 127 128 CONECT 59 60 61 61 CONECT 60 129 130 CONECT 62 63 68 131 CONECT 63 64 132 133 CONECT 64 65 134 135 CONECT 65 66 66 67 CONECT 67 136 CONECT 68 69 70 CONECT 69 137 138 139 CONECT 70 140 141 142 CONECT 71 72 77 143 CONECT 72 73 144 145 CONECT 73 74 146 147 CONECT 74 75 75 76 CONECT 76 148 CONECT 77 78 79 CONECT 78 149 150 151 CONECT 79 80 152 153 CONECT 80 81 82 82 CONECT 81 154 155 END SMILES for #<Metabolite:0x000055d2475ed9d0>[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)/[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)\C(C)(C)[C@@H]1CCC(O)=O INCHI for #<Metabolite:0x000055d2475ed9d0>InChI=1S/C45H62N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1 3D Structure for #<Metabolite:0x000055d2475ed9d0> | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Molecular Formula | C55H73CoN11O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1187.166 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1186.461960915 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(1R,2R,3S,4S,6Z,8S,9S,11Z,14S,18R,19R)-3,8-bis(carbamoylmethyl)-4,9,14,18-tetrakis(2-carboxyethyl)-19-(carboxymethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | {[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(1R,2R,3S,4S,6Z,8S,9S,11Z,14S,18R,19R)-3,8-bis(carbamoylmethyl)-4,9,14,18-tetrakis(2-carboxyethyl)-19-(carboxymethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)/[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)\C(C)(C)[C@@H]1CCC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C45H62N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OCNLJCZKGHKJGF-NQYRMHKHSA-M | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as precorrins. These are intermediates formed by methylation at one or more of the four rings prior to the formation of the macrocyclic corrin ring. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organoheterocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Tetrapyrroles and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Corrinoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Precorrins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| Functional Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Expected Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Pathways | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Health Effects and Bioactivity | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Microbial Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Exposure Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Host Biospecimen and Location | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0001083 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB022414 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 2482 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
