Showing metabocard for Adenosyl cobinamide phosphate (MMDBc0029918)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-17 23:46:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-31 17:37:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0029918 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Adenosyl cobinamide phosphate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Adenosyl cobinamide phosphate, a known intermediate of the de novo biosynthetic pathway, is involved in Porphyrin and chlorophyll metabolism.In Salmonella typhimurium LT2, under anaerobic conditions, CobU (EC 2.7.7.62 and EC 2.7.1.156), CobT (EC 2.4.2.21), CobC (EC 3.1.3.73) and CobS (EC 2.7.8.26) catalyse reactions in the nucleotide loop | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007fecd43e1c00>
Mrv1652305171802542D
90100 0 0 1 0 999 V2000
13.9632 -7.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4008 -7.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3382 -8.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7550 -9.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3382 -9.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4008 -10.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9632 -10.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8383 -8.3535 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
15.5258 -8.3535 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
15.5258 -10.0619 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
13.8383 -10.0619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.1300 -11.2493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1300 -12.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8445 -12.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8445 -13.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5589 -13.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7341 -7.7494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1300 -6.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8445 -5.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8445 -5.1035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1300 -7.1660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6716 -7.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6716 -11.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7341 -10.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.6508 -10.6660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8258 -7.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4133 -7.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5883 -7.0349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2337 -6.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9480 -5.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9477 -5.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.0258 -9.9160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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9.6628 -14.9624 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.9484 -15.3749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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37 38 1 0 0 0 0
52 11 1 6 0 0 0
29 52 1 0 0 0 0
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12 13 1 6 0 0 0
13 14 1 0 0 0 0
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15 16 2 0 0 0 0
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M CHG 4 8 1 9 1 10 1 67 -2
M END
3D MOL for #<Metabolite:0x00007fecd43e1c00>HMDB0012184
RDKit 3D
Adenosyl cobinamide phosphate
175185 0 0 0 0 0 0 0 0999 V2000
14.9152 2.4070 -2.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4824 2.0619 -2.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7096 2.4679 -1.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.8699 3.2970 -0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6945 3.9706 -1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6794 3.7746 -1.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5867 2.8030 -2.8012 N 0 0 0 0 0 4 0 0 0 0 0 0
7.5596 2.8701 -3.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2701 1.9557 -4.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2940 2.3278 -5.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9116 0.7570 -4.7842 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.2011 -0.3915 -7.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8854 0.0531 -7.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4226 1.8057 -7.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0389 2.3589 -7.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2215 4.3849 -6.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9852 5.0479 -5.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1071 -0.4248 -1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3117 0.9865 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5836 -0.0040 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5674 -2.6022 2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5924 0.0704 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6365 -3.4445 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2135 -1.8680 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1623 -6.1774 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2548 -3.0263 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6245 -4.6649 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2134 -2.0494 -1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0242 -1.7350 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8368 4.6965 -4.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8028 3.0572 -3.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9865 3.4033 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6547 5.8669 -2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6007 5.5126 -4.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2880 4.1427 -4.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7577 3.7963 -4.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5557 3.6890 -0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8650 5.2720 -0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3983 5.1744 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6086 6.1518 -3.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0904 6.7585 -2.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5185 6.6210 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8390 4.6170 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9730 3.0842 2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8792 1.9747 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1912 4.8865 2.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0710 3.6309 1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1359 1.8936 4.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1854 1.5100 3.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6384 1.6988 1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7557 0.7701 0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4481 1.1592 0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0650 4.8427 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2203 3.5721 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4683 4.0223 3.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8991 3.0316 1.8599 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
17 19 2 0
15 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
31 34 1 0
14 35 1 0
35 36 1 0
35 37 1 0
37 38 2 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
42 44 2 0
39 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
48 49 1 0
48 50 2 0
37 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 2 0
58 59 1 0
59 60 2 0
60 61 1 0
60 62 1 0
62 63 2 0
63 64 1 0
64 65 2 0
55 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
9 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
73 75 2 0
70 76 1 0
76 77 1 0
76 78 1 0
5 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
82 84 2 0
79 85 1 0
85 86 1 0
85 87 1 0
87 88 1 0
88 89 1 0
88 90 2 0
38 2 1 0
68 53 1 0
85 3 1 0
51 4 1 0
65 56 1 0
76 7 1 0
51 8 1 0
65 59 1 0
20 12 1 0
45 35 1 0
51 13 1 0
1 91 1 0
1 92 1 0
1 93 1 0
6 94 1 0
11 95 1 0
11 96 1 0
11 97 1 0
14 98 1 0
15 99 1 0
16100 1 0
16101 1 0
18102 1 0
18103 1 0
21104 1 0
21105 1 0
21106 1 0
22107 1 0
22108 1 0
23109 1 0
23110 1 0
26111 1 0
27112 1 0
27113 1 0
28114 1 0
29115 1 0
29116 1 0
29117 1 0
33118 1 0
34119 1 0
36120 1 0
36121 1 0
36122 1 0
39123 1 0
40124 1 0
40125 1 0
41126 1 0
41127 1 0
43128 1 0
43129 1 0
46130 1 0
46131 1 0
46132 1 0
47133 1 0
47134 1 0
49135 1 0
49136 1 0
52137 1 0
52138 1 0
53139 1 0
55140 1 0
57141 1 0
61142 1 0
61143 1 0
63144 1 0
66145 1 0
67146 1 0
68147 1 0
69148 1 0
70149 1 0
71150 1 0
71151 1 0
72152 1 0
72153 1 0
74154 1 0
74155 1 0
77156 1 0
77157 1 0
77158 1 0
78159 1 0
78160 1 0
78161 1 0
79162 1 0
80163 1 0
80164 1 0
81165 1 0
81166 1 0
83167 1 0
83168 1 0
86169 1 0
86170 1 0
86171 1 0
87172 1 0
87173 1 0
89174 1 0
89175 1 0
M CHG 4 4 1 8 1 37 1 51 -2
M END
3D SDF for #<Metabolite:0x00007fecd43e1c00>
Mrv1652305171802542D
90100 0 0 1 0 999 V2000
13.9632 -7.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4008 -7.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3382 -8.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7550 -9.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3382 -9.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4008 -10.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9632 -10.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8383 -8.3535 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
15.5258 -8.3535 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
15.5258 -10.0619 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
13.8383 -10.0619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.1300 -11.2493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1300 -12.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8445 -12.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8445 -13.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5589 -13.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7341 -7.7494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1300 -6.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8445 -5.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8445 -5.1035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1300 -7.1660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6716 -7.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6716 -11.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7341 -10.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2345 -12.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5202 -12.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5205 -13.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2352 -13.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6508 -10.6660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8258 -7.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4133 -7.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5883 -7.0349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2337 -6.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9480 -5.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9477 -5.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6619 -4.6904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2341 -7.1660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6508 -7.7494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0258 -8.4993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5883 -9.9515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4133 -9.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8258 -10.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5196 -11.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2341 -11.2493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2008 -8.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6716 -6.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6716 -12.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1466 -11.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5591 -10.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8445 -6.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2383 -7.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0258 -9.9160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.5591 -7.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2091 -7.7494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9716 -8.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7966 -8.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8258 -6.3204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2330 -4.6910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.5590 -6.3410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.2091 -9.1784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.1300 -13.7243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8258 -9.2370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8062 -13.7249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8062 -14.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0918 -15.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0918 -14.9624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6954 -9.2114 0.0000 Co 0 6 0 0 0 0 0 0 0 0 0 0
17.4449 0.7524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.6999 -0.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5068 -0.2037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.7618 -0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2097 -1.6015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.4028 -1.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1478 -0.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3228 -0.6453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.0679 -1.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7353 -1.9148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.7353 -2.7398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.0679 -3.2248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3228 -4.0094 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.8379 -4.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1478 -4.0094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.6327 -4.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4028 -3.2248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1874 -2.9698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3773 -14.5499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6628 -15.7874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9484 -14.5714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6628 -14.9624 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.9484 -15.3749 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
44 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
37 1 1 0 0 0 0
39 8 1 0 0 0 0
38 39 1 0 0 0 0
37 38 1 0 0 0 0
52 11 1 6 0 0 0
29 52 1 0 0 0 0
29 44 1 0 0 0 0
52 39 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 61 1 0 0 0 0
17 53 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 59 1 0 0 0 0
44 25 1 6 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 63 1 0 0 0 0
27 28 2 0 0 0 0
29 42 1 1 0 0 0
38 30 1 1 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 57 1 0 0 0 0
37 33 1 6 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 58 1 0 0 0 0
41 42 1 0 0 0 0
62 41 1 0 0 0 0
41 40 2 0 0 0 0
53 55 1 0 0 0 0
56 54 2 0 0 0 0
55 56 1 0 0 0 0
56 60 1 0 0 0 0
11 67 1 0 0 0 0
63 64 1 0 0 0 0
64 66 1 0 0 0 0
66 65 1 0 0 0 0
66 86 1 1 0 0 0
44 43 1 1 0 0 0
39 45 1 6 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
21 50 1 6 0 0 0
38 51 1 6 0 0 0
67 81 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 74 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 77 1 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
78 77 1 1 0 0 0
78 79 1 0 0 0 0
78 84 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 1 0 0 0
80 82 1 0 0 0 0
82 83 1 6 0 0 0
82 84 1 0 0 0 0
84 85 1 6 0 0 0
86 89 1 0 0 0 0
89 87 2 0 0 0 0
89 88 1 0 0 0 0
89 90 1 0 0 0 0
8 67 1 0 0 0 0
9 67 1 0 0 0 0
10 67 1 0 0 0 0
M CHG 4 8 1 9 1 10 1 67 -2
M END
> <DATABASE_ID>
MMDBc0029918
> <DATABASE_NAME>
MIME
> <SMILES>
C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346C[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43H,10-18,20-22H2,1-9H3,(H16,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1
> <INCHI_KEY>
MQCMBMUJJHSGIF-QMUWONGRSA-M
> <FORMULA>
C58H85CoN16O14P
> <MOLECULAR_WEIGHT>
1320.3013
> <EXACT_MASS>
1319.550078214
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
175
> <JCHEM_AVERAGE_POLARIZABILITY>
131.82151896573185
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,4S,5S,9S,10S,15S,19R,20R,21R)-1-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}-5,10,15-tris(2-carbamoylethyl)-4,9,20-tris(carbamoylmethyl)-3,4,7,9,14,14,17,19-octamethyl-19-(2-{[(2R)-2-(phosphonooxy)propyl]carbamoyl}ethyl)-2lambda5,22,23lambda5,24lambda5-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaene-2,23,24-tris(ylium)-1,1-diuide
> <ALOGPS_LOGP>
-0.04
> <JCHEM_LOGP>
-13.557087124790842
> <ALOGPS_LOGS>
-5.16
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
6.543522389323162
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5135028502135377
> <JCHEM_PKA_STRONGEST_BASIC>
3.9219785824274696
> <JCHEM_POLAR_SURFACE_AREA>
485.98
> <JCHEM_REFRACTIVITY>
330.1985000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.01e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5S,9S,10S,15S,19R,20R,21R)-1-{[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}-5,10,15-tris(2-carbamoylethyl)-4,9,20-tris(carbamoylmethyl)-3,4,7,9,14,14,17,19-octamethyl-19-(2-{[(2R)-2-(phosphonooxy)propyl]carbamoyl}ethyl)-2lambda5,22,23lambda5,24lambda5-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaene-2,23,24-tris(ylium)-1,1-diuide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for #<Metabolite:0x00007fecd43e1c00>HMDB0012184
RDKit 3D
Adenosyl cobinamide phosphate
175185 0 0 0 0 0 0 0 0999 V2000
14.9152 2.4070 -2.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4824 2.0619 -2.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7096 2.4679 -1.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4189 2.4986 -1.6860 N 0 0 0 0 0 4 0 0 0 0 0 0
10.8699 3.2970 -0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6945 3.9706 -1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6794 3.7746 -1.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5867 2.8030 -2.8012 N 0 0 0 0 0 4 0 0 0 0 0 0
7.5596 2.8701 -3.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2701 1.9557 -4.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2940 2.3278 -5.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9116 0.7570 -4.7842 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1661 0.6883 -4.4363 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9678 0.1067 -5.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0377 -1.1229 -5.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2799 -1.7890 -7.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2959 -2.8648 -7.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1576 -4.0101 -6.5442 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2742 -2.7823 -8.0166 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5723 -0.5553 -5.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6140 -0.5690 -6.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9164 -1.4489 -4.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7061 -0.9267 -3.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3976 -0.8776 -4.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8010 0.2219 -4.1904 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8382 -2.0236 -4.5634 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6179 -2.0681 -5.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1531 -3.5258 -5.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0005 -3.5342 -6.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7788 -4.0793 -4.2813 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4773 -5.6479 -4.1787 P 0 0 0 0 0 5 0 0 0 0 0 0
0.2019 -5.9919 -4.8156 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4157 -6.0203 -2.6375 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6652 -6.4722 -4.8243 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4977 0.0540 -4.9590 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7783 -1.3790 -4.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7767 0.8916 -3.8513 N 0 0 0 0 0 4 0 0 0 0 0 0
12.9815 1.3580 -3.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7406 1.0163 -4.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8618 -0.0776 -4.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1690 0.1110 -5.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8912 -1.1664 -5.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2514 -1.9496 -4.7478 N 0 0 0 0 0 0 0 0 0 0 0 0
17.1607 -1.5647 -6.9373 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5731 0.6653 -5.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9932 -0.3129 -7.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1605 2.0070 -6.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6441 3.1624 -5.9684 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3499 4.3023 -5.8468 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5159 3.1396 -5.4295 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0602 1.3034 -2.6757 Co 0 0 0 0 0 5 0 0 0 0 0 0
8.8477 0.2121 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7048 -0.6017 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9904 -0.8293 1.1646 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3326 -2.1083 1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8957 -2.0110 1.0110 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0916 -0.8658 0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6865 -1.0225 0.7711 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7420 -2.4077 0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6345 -3.2768 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3799 -2.8210 0.6254 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8320 -4.6190 0.8968 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0690 -5.1660 1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1797 -4.3859 1.1135 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0285 -3.0457 1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9746 -2.9002 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4242 -4.1991 0.3336 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1238 -2.0019 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3746 -2.3775 0.0327 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7415 4.0338 -3.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1921 3.8077 -2.9999 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3654 5.1084 -3.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9007 4.9224 -3.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2568 4.2182 -4.1296 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2193 5.4554 -2.2743 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5296 4.6804 -2.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7906 4.7011 -0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9679 6.1443 -2.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7340 3.5304 0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1676 3.0235 1.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9720 3.8147 2.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6963 3.4105 3.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3010 2.1563 3.9313 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8354 4.2226 4.5885 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0994 2.8873 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5050 1.5516 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2523 3.9563 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4571 4.3780 1.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3598 3.7555 2.2182 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8003 5.3224 1.9251 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5084 2.1475 -3.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0214 3.4909 -2.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4133 1.9207 -1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5981 4.7682 -0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3529 1.8054 -5.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6905 2.1219 -6.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0636 3.3904 -5.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9077 0.7487 -6.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2625 -1.9133 -5.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3831 -2.3016 -7.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4974 -1.0182 -7.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8142 -4.7206 -6.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3954 -4.1359 -5.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0506 -0.0204 -7.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4075 -1.5854 -6.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6371 -0.1617 -6.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6838 -1.6684 -3.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6457 -2.4195 -4.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5789 -1.6005 -2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9429 0.0535 -2.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3162 -2.8558 -4.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8293 -1.5349 -4.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7974 -1.5539 -6.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0070 -4.0689 -5.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8015 -4.5511 -6.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2706 -2.9415 -7.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0920 -3.1203 -6.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2937 -5.7648 -2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4581 -6.2054 -4.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8317 -2.1366 -5.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9837 -1.6549 -3.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6865 -1.4465 -3.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2474 1.9227 -5.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4794 -1.0649 -4.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1454 -0.1255 -3.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9401 0.5587 -6.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8337 0.8029 -5.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7026 -2.7954 -4.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0527 -1.6743 -3.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2092 -1.3177 -6.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2011 -0.3915 -7.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8854 0.0531 -7.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4226 1.8057 -7.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0389 2.3589 -7.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2215 4.3849 -6.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9852 5.0479 -5.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1071 -0.4248 -1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3117 0.9865 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5836 -0.0040 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5674 -2.6022 2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5924 0.0704 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6365 -3.4445 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2135 -1.8680 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1623 -6.1774 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2548 -3.0263 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6245 -4.6649 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2134 -2.0494 -1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0242 -1.7350 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8368 4.6965 -4.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8028 3.0572 -3.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9865 3.4033 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6547 5.8669 -2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6007 5.5126 -4.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2880 4.1427 -4.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7577 3.7963 -4.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5557 3.6890 -0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8650 5.2720 -0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3983 5.1744 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6086 6.1518 -3.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0904 6.7585 -2.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5185 6.6210 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8390 4.6170 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9730 3.0842 2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8792 1.9747 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1912 4.8865 2.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0710 3.6309 1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1359 1.8936 4.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1854 1.5100 3.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6384 1.6988 1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7557 0.7701 0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4481 1.1592 0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0650 4.8427 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2203 3.5721 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4683 4.0223 3.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8991 3.0316 1.8599 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
17 19 2 0
15 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
31 34 1 0
14 35 1 0
35 36 1 0
35 37 1 0
37 38 2 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
42 44 2 0
39 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
48 49 1 0
48 50 2 0
37 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 2 0
58 59 1 0
59 60 2 0
60 61 1 0
60 62 1 0
62 63 2 0
63 64 1 0
64 65 2 0
55 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
9 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
73 75 2 0
70 76 1 0
76 77 1 0
76 78 1 0
5 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
82 84 2 0
79 85 1 0
85 86 1 0
85 87 1 0
87 88 1 0
88 89 1 0
88 90 2 0
38 2 1 0
68 53 1 0
85 3 1 0
51 4 1 0
65 56 1 0
76 7 1 0
51 8 1 0
65 59 1 0
20 12 1 0
45 35 1 0
51 13 1 0
1 91 1 0
1 92 1 0
1 93 1 0
6 94 1 0
11 95 1 0
11 96 1 0
11 97 1 0
14 98 1 0
15 99 1 0
16100 1 0
16101 1 0
18102 1 0
18103 1 0
21104 1 0
21105 1 0
21106 1 0
22107 1 0
22108 1 0
23109 1 0
23110 1 0
26111 1 0
27112 1 0
27113 1 0
28114 1 0
29115 1 0
29116 1 0
29117 1 0
33118 1 0
34119 1 0
36120 1 0
36121 1 0
36122 1 0
39123 1 0
40124 1 0
40125 1 0
41126 1 0
41127 1 0
43128 1 0
43129 1 0
46130 1 0
46131 1 0
46132 1 0
47133 1 0
47134 1 0
49135 1 0
49136 1 0
52137 1 0
52138 1 0
53139 1 0
55140 1 0
57141 1 0
61142 1 0
61143 1 0
63144 1 0
66145 1 0
67146 1 0
68147 1 0
69148 1 0
70149 1 0
71150 1 0
71151 1 0
72152 1 0
72153 1 0
74154 1 0
74155 1 0
77156 1 0
77157 1 0
77158 1 0
78159 1 0
78160 1 0
78161 1 0
79162 1 0
80163 1 0
80164 1 0
81165 1 0
81166 1 0
83167 1 0
83168 1 0
86169 1 0
86170 1 0
86171 1 0
87172 1 0
87173 1 0
89174 1 0
89175 1 0
M CHG 4 4 1 8 1 37 1 51 -2
M END
PDB for #<Metabolite:0x00007fecd43e1c00>HEADER PROTEIN 17-MAY-18 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 17-MAY-18 0 HETATM 1 C UNK 0 26.065 -14.077 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 28.748 -14.077 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 30.498 -15.865 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 31.276 -17.188 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 30.498 -18.510 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 28.748 -20.299 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 26.065 -20.299 0.000 0.00 0.00 C+0 HETATM 8 N UNK 0 25.831 -15.593 0.000 0.00 0.00 N+1 HETATM 9 N UNK 0 28.981 -15.593 0.000 0.00 0.00 N+1 HETATM 10 N UNK 0 28.981 -18.782 0.000 0.00 0.00 N+1 HETATM 11 N UNK 0 25.831 -18.782 0.000 0.00 0.00 N+0 HETATM 12 C UNK 0 30.109 -20.999 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 30.109 -22.539 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 31.443 -23.309 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 31.443 -24.849 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 32.777 -25.619 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 31.237 -14.466 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 30.109 -11.837 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 31.443 -11.067 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 31.443 -9.527 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 30.109 -13.377 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 27.387 -13.299 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 27.387 -21.077 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 31.237 -19.910 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 24.704 -22.539 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 23.371 -23.309 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 23.372 -24.849 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 24.706 -25.619 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 23.615 -19.910 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 22.075 -14.466 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 21.305 -13.132 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 19.765 -13.132 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 24.703 -11.837 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 26.036 -11.066 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 26.036 -9.526 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 27.369 -8.755 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 24.704 -13.377 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 23.615 -14.466 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 24.315 -15.865 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 19.765 -18.576 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 21.305 -18.576 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 22.075 -19.910 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 23.370 -21.769 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 24.704 -20.999 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 22.775 -15.865 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 27.387 -11.759 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 27.387 -22.617 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 32.007 -21.244 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 32.777 -19.910 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 31.443 -12.607 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 22.845 -13.132 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 24.315 -18.510 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 32.777 -14.466 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 35.857 -14.466 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 33.547 -15.799 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 35.087 -15.799 0.000 0.00 0.00 C+0 HETATM 57 N UNK 0 22.075 -11.798 0.000 0.00 0.00 N+0 HETATM 58 N UNK 0 24.702 -8.757 0.000 0.00 0.00 N+0 HETATM 59 N UNK 0 32.777 -11.837 0.000 0.00 0.00 N+0 HETATM 60 N UNK 0 35.857 -17.133 0.000 0.00 0.00 N+0 HETATM 61 N UNK 0 30.109 -25.619 0.000 0.00 0.00 N+0 HETATM 62 N UNK 0 22.075 -17.242 0.000 0.00 0.00 N+0 HETATM 63 N UNK 0 22.038 -25.620 0.000 0.00 0.00 N+0 HETATM 64 C UNK 0 22.038 -27.160 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 20.705 -29.470 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 20.705 -27.930 0.000 0.00 0.00 C+0 HETATM 67 Co UNK 0 27.431 -17.195 0.000 0.00 0.00 Co-2 HETATM 68 N UNK 0 32.564 1.404 0.000 0.00 0.00 N+0 HETATM 69 C UNK 0 33.040 -0.060 0.000 0.00 0.00 C+0 HETATM 70 N UNK 0 34.546 -0.380 0.000 0.00 0.00 N+0 HETATM 71 C UNK 0 35.022 -1.845 0.000 0.00 0.00 C+0 HETATM 72 N UNK 0 33.991 -2.989 0.000 0.00 0.00 N+0 HETATM 73 C UNK 0 32.485 -2.669 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 32.009 -1.205 0.000 0.00 0.00 C+0 HETATM 75 N UNK 0 30.469 -1.205 0.000 0.00 0.00 N+0 HETATM 76 C UNK 0 29.993 -2.669 0.000 0.00 0.00 C+0 HETATM 77 N UNK 0 31.239 -3.574 0.000 0.00 0.00 N+0 HETATM 78 C UNK 0 31.239 -5.114 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 29.993 -6.020 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 30.469 -7.484 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 29.564 -8.730 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 32.009 -7.484 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 32.914 -8.730 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 32.485 -6.020 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 33.950 -5.544 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 19.371 -27.160 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 18.037 -29.470 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 16.704 -27.200 0.000 0.00 0.00 O+0 HETATM 89 P UNK 0 18.037 -27.930 0.000 0.00 0.00 P+0 HETATM 90 O UNK 0 16.704 -28.700 0.000 0.00 0.00 O+0 CONECT 1 22 8 37 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 44 CONECT 8 1 39 67 CONECT 9 3 2 67 CONECT 10 6 5 67 CONECT 11 7 52 67 CONECT 12 6 24 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 61 CONECT 16 15 CONECT 17 3 21 53 CONECT 18 21 19 CONECT 19 18 20 59 CONECT 20 19 CONECT 21 17 2 18 50 CONECT 22 2 1 46 CONECT 23 6 7 47 CONECT 24 12 5 48 49 CONECT 25 44 26 CONECT 26 25 27 CONECT 27 26 63 28 CONECT 28 27 CONECT 29 52 44 42 CONECT 30 38 31 CONECT 31 30 32 57 CONECT 32 31 CONECT 33 37 34 CONECT 34 33 35 CONECT 35 34 36 58 CONECT 36 35 CONECT 37 1 38 33 CONECT 38 39 37 30 51 CONECT 39 8 38 52 45 CONECT 40 41 CONECT 41 42 62 40 CONECT 42 29 41 CONECT 43 44 CONECT 44 7 29 25 43 CONECT 45 39 CONECT 46 22 CONECT 47 23 CONECT 48 24 CONECT 49 24 CONECT 50 21 CONECT 51 38 CONECT 52 11 29 39 CONECT 53 17 55 CONECT 54 56 CONECT 55 53 56 CONECT 56 54 55 60 CONECT 57 31 CONECT 58 35 CONECT 59 19 CONECT 60 56 CONECT 61 15 CONECT 62 41 CONECT 63 27 64 CONECT 64 63 66 CONECT 65 66 CONECT 66 64 65 86 CONECT 67 11 81 8 9 CONECT 67 10 CONECT 68 69 CONECT 69 68 70 74 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 73 CONECT 73 72 74 77 CONECT 74 69 73 75 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 73 76 78 CONECT 78 77 79 84 CONECT 79 78 80 CONECT 80 79 81 82 CONECT 81 67 80 CONECT 82 80 83 84 CONECT 83 82 CONECT 84 78 82 85 CONECT 85 84 CONECT 86 66 89 CONECT 87 89 CONECT 88 89 CONECT 89 86 87 88 90 CONECT 90 89 MASTER 0 0 0 0 0 0 0 0 90 0 200 0 END 3D PDB for #<Metabolite:0x00007fecd43e1c00>COMPND HMDB0012184 HETATM 1 C1 UNL 1 14.915 2.407 -2.598 1.00 0.00 C HETATM 2 C2 UNL 1 13.482 2.062 -2.638 1.00 0.00 C HETATM 3 C3 UNL 1 12.710 2.468 -1.578 1.00 0.00 C HETATM 4 N1 UNL 1 11.419 2.499 -1.686 1.00 0.00 N1+ HETATM 5 C4 UNL 1 10.870 3.297 -0.859 1.00 0.00 C HETATM 6 C5 UNL 1 9.694 3.971 -1.069 1.00 0.00 C HETATM 7 C6 UNL 1 8.679 3.775 -1.947 1.00 0.00 C HETATM 8 N2 UNL 1 8.587 2.803 -2.801 1.00 0.00 N1+ HETATM 9 C7 UNL 1 7.560 2.870 -3.584 1.00 0.00 C HETATM 10 C8 UNL 1 7.270 1.956 -4.632 1.00 0.00 C HETATM 11 C9 UNL 1 6.294 2.328 -5.668 1.00 0.00 C HETATM 12 C10 UNL 1 7.912 0.757 -4.784 1.00 0.00 C HETATM 13 N3 UNL 1 9.166 0.688 -4.436 1.00 0.00 N HETATM 14 C11 UNL 1 9.968 0.107 -5.442 1.00 0.00 C HETATM 15 C12 UNL 1 9.038 -1.123 -5.755 1.00 0.00 C HETATM 16 C13 UNL 1 9.280 -1.789 -7.166 1.00 0.00 C HETATM 17 C14 UNL 1 10.296 -2.865 -7.242 1.00 0.00 C HETATM 18 N4 UNL 1 10.158 -4.010 -6.544 1.00 0.00 N HETATM 19 O1 UNL 1 11.274 -2.782 -8.017 1.00 0.00 O HETATM 20 C15 UNL 1 7.572 -0.555 -5.399 1.00 0.00 C HETATM 21 C16 UNL 1 6.614 -0.569 -6.641 1.00 0.00 C HETATM 22 C17 UNL 1 6.916 -1.449 -4.253 1.00 0.00 C HETATM 23 C18 UNL 1 5.706 -0.927 -3.406 1.00 0.00 C HETATM 24 C19 UNL 1 4.398 -0.878 -4.089 1.00 0.00 C HETATM 25 O2 UNL 1 3.801 0.222 -4.190 1.00 0.00 O HETATM 26 N5 UNL 1 3.838 -2.024 -4.563 1.00 0.00 N HETATM 27 C20 UNL 1 2.618 -2.068 -5.303 1.00 0.00 C HETATM 28 C21 UNL 1 2.153 -3.526 -5.568 1.00 0.00 C HETATM 29 C22 UNL 1 1.000 -3.534 -6.610 1.00 0.00 C HETATM 30 O3 UNL 1 1.779 -4.079 -4.281 1.00 0.00 O HETATM 31 P1 UNL 1 1.477 -5.648 -4.179 1.00 0.00 P HETATM 32 O4 UNL 1 0.202 -5.992 -4.816 1.00 0.00 O HETATM 33 O5 UNL 1 1.416 -6.020 -2.638 1.00 0.00 O HETATM 34 O6 UNL 1 2.665 -6.472 -4.824 1.00 0.00 O HETATM 35 C23 UNL 1 11.498 0.054 -4.959 1.00 0.00 C HETATM 36 C24 UNL 1 11.778 -1.379 -4.371 1.00 0.00 C HETATM 37 N6 UNL 1 11.777 0.892 -3.851 1.00 0.00 N1+ HETATM 38 C25 UNL 1 12.982 1.358 -3.757 1.00 0.00 C HETATM 39 C26 UNL 1 13.741 1.016 -4.969 1.00 0.00 C HETATM 40 C27 UNL 1 14.862 -0.078 -4.745 1.00 0.00 C HETATM 41 C28 UNL 1 16.169 0.111 -5.573 1.00 0.00 C HETATM 42 C29 UNL 1 16.891 -1.166 -5.782 1.00 0.00 C HETATM 43 N7 UNL 1 17.251 -1.950 -4.748 1.00 0.00 N HETATM 44 O7 UNL 1 17.161 -1.565 -6.937 1.00 0.00 O HETATM 45 C30 UNL 1 12.573 0.665 -5.971 1.00 0.00 C HETATM 46 C31 UNL 1 12.993 -0.313 -7.124 1.00 0.00 C HETATM 47 C32 UNL 1 12.161 2.007 -6.747 1.00 0.00 C HETATM 48 C33 UNL 1 11.644 3.162 -5.968 1.00 0.00 C HETATM 49 N8 UNL 1 12.350 4.302 -5.847 1.00 0.00 N HETATM 50 O8 UNL 1 10.516 3.140 -5.429 1.00 0.00 O HETATM 51 CO1 UNL 1 10.060 1.303 -2.676 1.00 0.00 CO2- HETATM 52 C34 UNL 1 8.848 0.212 -1.060 1.00 0.00 C HETATM 53 C35 UNL 1 9.705 -0.602 -0.060 1.00 0.00 C HETATM 54 O9 UNL 1 8.990 -0.829 1.165 1.00 0.00 O HETATM 55 C36 UNL 1 8.333 -2.108 1.112 1.00 0.00 C HETATM 56 N9 UNL 1 6.896 -2.011 1.011 1.00 0.00 N HETATM 57 C37 UNL 1 6.092 -0.866 0.898 1.00 0.00 C HETATM 58 N10 UNL 1 4.686 -1.022 0.771 1.00 0.00 N HETATM 59 C38 UNL 1 4.742 -2.408 0.848 1.00 0.00 C HETATM 60 C39 UNL 1 3.635 -3.277 0.787 1.00 0.00 C HETATM 61 N11 UNL 1 2.380 -2.821 0.625 1.00 0.00 N HETATM 62 N12 UNL 1 3.832 -4.619 0.897 1.00 0.00 N HETATM 63 C40 UNL 1 5.069 -5.166 1.060 1.00 0.00 C HETATM 64 N13 UNL 1 6.180 -4.386 1.113 1.00 0.00 N HETATM 65 C41 UNL 1 6.029 -3.046 1.008 1.00 0.00 C HETATM 66 C42 UNL 1 8.975 -2.900 -0.058 1.00 0.00 C HETATM 67 O10 UNL 1 9.424 -4.199 0.334 1.00 0.00 O HETATM 68 C43 UNL 1 10.124 -2.002 -0.544 1.00 0.00 C HETATM 69 O11 UNL 1 11.375 -2.377 0.033 1.00 0.00 O HETATM 70 C44 UNL 1 6.742 4.034 -3.217 1.00 0.00 C HETATM 71 C45 UNL 1 5.192 3.808 -3.000 1.00 0.00 C HETATM 72 C46 UNL 1 4.365 5.108 -3.237 1.00 0.00 C HETATM 73 C47 UNL 1 2.901 4.922 -3.180 1.00 0.00 C HETATM 74 N14 UNL 1 2.257 4.218 -4.130 1.00 0.00 N HETATM 75 O12 UNL 1 2.219 5.455 -2.274 1.00 0.00 O HETATM 76 C48 UNL 1 7.530 4.680 -2.017 1.00 0.00 C HETATM 77 C49 UNL 1 6.791 4.701 -0.626 1.00 0.00 C HETATM 78 C50 UNL 1 7.968 6.144 -2.384 1.00 0.00 C HETATM 79 C51 UNL 1 11.734 3.530 0.279 1.00 0.00 C HETATM 80 C52 UNL 1 11.168 3.023 1.651 1.00 0.00 C HETATM 81 C53 UNL 1 9.972 3.815 2.249 1.00 0.00 C HETATM 82 C54 UNL 1 9.696 3.410 3.646 1.00 0.00 C HETATM 83 N15 UNL 1 9.301 2.156 3.931 1.00 0.00 N HETATM 84 O13 UNL 1 9.835 4.223 4.588 1.00 0.00 O HETATM 85 C55 UNL 1 13.099 2.887 -0.197 1.00 0.00 C HETATM 86 C56 UNL 1 13.505 1.552 0.539 1.00 0.00 C HETATM 87 C57 UNL 1 14.252 3.956 0.024 1.00 0.00 C HETATM 88 C58 UNL 1 14.457 4.378 1.432 1.00 0.00 C HETATM 89 N16 UNL 1 15.360 3.756 2.218 1.00 0.00 N HETATM 90 O14 UNL 1 13.800 5.322 1.925 1.00 0.00 O HETATM 91 H1 UNL 1 15.508 2.147 -3.465 1.00 0.00 H HETATM 92 H2 UNL 1 15.021 3.491 -2.539 1.00 0.00 H HETATM 93 H3 UNL 1 15.413 1.921 -1.763 1.00 0.00 H HETATM 94 H4 UNL 1 9.598 4.768 -0.487 1.00 0.00 H HETATM 95 H5 UNL 1 5.353 1.805 -5.529 1.00 0.00 H HETATM 96 H6 UNL 1 6.691 2.122 -6.663 1.00 0.00 H HETATM 97 H7 UNL 1 6.064 3.390 -5.705 1.00 0.00 H HETATM 98 H8 UNL 1 9.908 0.749 -6.320 1.00 0.00 H HETATM 99 H9 UNL 1 9.262 -1.913 -5.041 1.00 0.00 H HETATM 100 H10 UNL 1 8.383 -2.302 -7.498 1.00 0.00 H HETATM 101 H11 UNL 1 9.497 -1.018 -7.910 1.00 0.00 H HETATM 102 H12 UNL 1 10.814 -4.721 -6.636 1.00 0.00 H HETATM 103 H13 UNL 1 9.395 -4.136 -5.958 1.00 0.00 H HETATM 104 H14 UNL 1 7.051 -0.020 -7.477 1.00 0.00 H HETATM 105 H15 UNL 1 6.407 -1.585 -6.973 1.00 0.00 H HETATM 106 H16 UNL 1 5.637 -0.162 -6.422 1.00 0.00 H HETATM 107 H17 UNL 1 7.684 -1.668 -3.503 1.00 0.00 H HETATM 108 H18 UNL 1 6.646 -2.420 -4.677 1.00 0.00 H HETATM 109 H19 UNL 1 5.579 -1.601 -2.552 1.00 0.00 H HETATM 110 H20 UNL 1 5.943 0.053 -2.984 1.00 0.00 H HETATM 111 H21 UNL 1 4.316 -2.856 -4.417 1.00 0.00 H HETATM 112 H22 UNL 1 1.829 -1.535 -4.762 1.00 0.00 H HETATM 113 H23 UNL 1 2.797 -1.554 -6.252 1.00 0.00 H HETATM 114 H24 UNL 1 3.007 -4.069 -5.983 1.00 0.00 H HETATM 115 H25 UNL 1 0.801 -4.551 -6.952 1.00 0.00 H HETATM 116 H26 UNL 1 1.271 -2.942 -7.487 1.00 0.00 H HETATM 117 H27 UNL 1 0.092 -3.120 -6.166 1.00 0.00 H HETATM 118 H28 UNL 1 2.294 -5.765 -2.285 1.00 0.00 H HETATM 119 H29 UNL 1 3.458 -6.205 -4.317 1.00 0.00 H HETATM 120 H30 UNL 1 11.832 -2.137 -5.147 1.00 0.00 H HETATM 121 H31 UNL 1 10.984 -1.655 -3.686 1.00 0.00 H HETATM 122 H32 UNL 1 12.687 -1.446 -3.776 1.00 0.00 H HETATM 123 H33 UNL 1 14.247 1.923 -5.309 1.00 0.00 H HETATM 124 H34 UNL 1 14.479 -1.065 -4.971 1.00 0.00 H HETATM 125 H35 UNL 1 15.145 -0.126 -3.691 1.00 0.00 H HETATM 126 H36 UNL 1 15.940 0.559 -6.541 1.00 0.00 H HETATM 127 H37 UNL 1 16.834 0.803 -5.053 1.00 0.00 H HETATM 128 H38 UNL 1 17.703 -2.795 -4.909 1.00 0.00 H HETATM 129 H39 UNL 1 17.053 -1.674 -3.840 1.00 0.00 H HETATM 130 H40 UNL 1 13.209 -1.318 -6.775 1.00 0.00 H HETATM 131 H41 UNL 1 12.201 -0.392 -7.868 1.00 0.00 H HETATM 132 H42 UNL 1 13.885 0.053 -7.636 1.00 0.00 H HETATM 133 H43 UNL 1 11.423 1.806 -7.527 1.00 0.00 H HETATM 134 H44 UNL 1 13.039 2.359 -7.298 1.00 0.00 H HETATM 135 H45 UNL 1 13.222 4.385 -6.265 1.00 0.00 H HETATM 136 H46 UNL 1 11.985 5.048 -5.343 1.00 0.00 H HETATM 137 H47 UNL 1 8.107 -0.425 -1.538 1.00 0.00 H HETATM 138 H48 UNL 1 8.312 0.987 -0.512 1.00 0.00 H HETATM 139 H49 UNL 1 10.584 -0.004 0.169 1.00 0.00 H HETATM 140 H50 UNL 1 8.567 -2.602 2.059 1.00 0.00 H HETATM 141 H51 UNL 1 6.592 0.070 0.919 1.00 0.00 H HETATM 142 H52 UNL 1 1.637 -3.445 0.591 1.00 0.00 H HETATM 143 H53 UNL 1 2.213 -1.868 0.547 1.00 0.00 H HETATM 144 H54 UNL 1 5.162 -6.177 1.142 1.00 0.00 H HETATM 145 H55 UNL 1 8.255 -3.026 -0.873 1.00 0.00 H HETATM 146 H56 UNL 1 8.624 -4.665 0.654 1.00 0.00 H HETATM 147 H57 UNL 1 10.213 -2.049 -1.627 1.00 0.00 H HETATM 148 H58 UNL 1 12.024 -1.735 -0.327 1.00 0.00 H HETATM 149 H59 UNL 1 6.837 4.697 -4.080 1.00 0.00 H HETATM 150 H60 UNL 1 4.803 3.057 -3.679 1.00 0.00 H HETATM 151 H61 UNL 1 4.987 3.403 -2.011 1.00 0.00 H HETATM 152 H62 UNL 1 4.655 5.867 -2.510 1.00 0.00 H HETATM 153 H63 UNL 1 4.601 5.513 -4.224 1.00 0.00 H HETATM 154 H64 UNL 1 1.288 4.143 -4.109 1.00 0.00 H HETATM 155 H65 UNL 1 2.758 3.796 -4.845 1.00 0.00 H HETATM 156 H66 UNL 1 6.556 3.689 -0.286 1.00 0.00 H HETATM 157 H67 UNL 1 5.865 5.272 -0.674 1.00 0.00 H HETATM 158 H68 UNL 1 7.398 5.174 0.147 1.00 0.00 H HETATM 159 H69 UNL 1 8.609 6.152 -3.271 1.00 0.00 H HETATM 160 H70 UNL 1 7.090 6.758 -2.598 1.00 0.00 H HETATM 161 H71 UNL 1 8.518 6.621 -1.571 1.00 0.00 H HETATM 162 H72 UNL 1 11.839 4.617 0.363 1.00 0.00 H HETATM 163 H73 UNL 1 11.973 3.084 2.386 1.00 0.00 H HETATM 164 H74 UNL 1 10.879 1.975 1.554 1.00 0.00 H HETATM 165 H75 UNL 1 10.191 4.886 2.212 1.00 0.00 H HETATM 166 H76 UNL 1 9.071 3.631 1.662 1.00 0.00 H HETATM 167 H77 UNL 1 9.136 1.894 4.850 1.00 0.00 H HETATM 168 H78 UNL 1 9.185 1.510 3.217 1.00 0.00 H HETATM 169 H79 UNL 1 13.638 1.699 1.610 1.00 0.00 H HETATM 170 H80 UNL 1 12.756 0.770 0.409 1.00 0.00 H HETATM 171 H81 UNL 1 14.448 1.159 0.160 1.00 0.00 H HETATM 172 H82 UNL 1 14.065 4.843 -0.588 1.00 0.00 H HETATM 173 H83 UNL 1 15.220 3.572 -0.280 1.00 0.00 H HETATM 174 H84 UNL 1 15.468 4.022 3.144 1.00 0.00 H HETATM 175 H85 UNL 1 15.899 3.032 1.860 1.00 0.00 H CONECT 1 2 91 92 93 CONECT 2 3 3 38 CONECT 3 4 85 CONECT 4 5 5 51 CONECT 5 6 79 CONECT 6 7 7 94 CONECT 7 8 76 CONECT 8 9 9 51 CONECT 9 10 70 CONECT 10 11 12 12 CONECT 11 95 96 97 CONECT 12 13 20 CONECT 13 14 51 CONECT 14 15 35 98 CONECT 15 16 20 99 CONECT 16 17 100 101 CONECT 17 18 19 19 CONECT 18 102 103 CONECT 20 21 22 CONECT 21 104 105 106 CONECT 22 23 107 108 CONECT 23 24 109 110 CONECT 24 25 25 26 CONECT 26 27 111 CONECT 27 28 112 113 CONECT 28 29 30 114 CONECT 29 115 116 117 CONECT 30 31 CONECT 31 32 32 33 34 CONECT 33 118 CONECT 34 119 CONECT 35 36 37 45 CONECT 36 120 121 122 CONECT 37 38 38 51 CONECT 38 39 CONECT 39 40 45 123 CONECT 40 41 124 125 CONECT 41 42 126 127 CONECT 42 43 44 44 CONECT 43 128 129 CONECT 45 46 47 CONECT 46 130 131 132 CONECT 47 48 133 134 CONECT 48 49 50 50 CONECT 49 135 136 CONECT 51 52 CONECT 52 53 137 138 CONECT 53 54 68 139 CONECT 54 55 CONECT 55 56 66 140 CONECT 56 57 65 CONECT 57 58 58 141 CONECT 58 59 CONECT 59 60 60 65 CONECT 60 61 62 CONECT 61 142 143 CONECT 62 63 63 CONECT 63 64 144 CONECT 64 65 65 CONECT 66 67 68 145 CONECT 67 146 CONECT 68 69 147 CONECT 69 148 CONECT 70 71 76 149 CONECT 71 72 150 151 CONECT 72 73 152 153 CONECT 73 74 75 75 CONECT 74 154 155 CONECT 76 77 78 CONECT 77 156 157 158 CONECT 78 159 160 161 CONECT 79 80 85 162 CONECT 80 81 163 164 CONECT 81 82 165 166 CONECT 82 83 84 84 CONECT 83 167 168 CONECT 85 86 87 CONECT 86 169 170 171 CONECT 87 88 172 173 CONECT 88 89 90 90 CONECT 89 174 175 END SMILES for #<Metabolite:0x00007fecd43e1c00>C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346C[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP(O)(O)=O INCHI for #<Metabolite:0x00007fecd43e1c00>InChI=1S/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43H,10-18,20-22H2,1-9H3,(H16,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1 3D Structure for #<Metabolite:0x00007fecd43e1c00> | 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| Synonyms |
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| Molecular Formula | C58H85CoN16O14P | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1320.3013 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1319.550078214 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R,4S,5S,9S,10S,15S,19R,20R,21R)-1-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}-5,10,15-tris(2-carbamoylethyl)-4,9,20-tris(carbamoylmethyl)-3,4,7,9,14,14,17,19-octamethyl-19-(2-{[(2R)-2-(phosphonooxy)propyl]carbamoyl}ethyl)-2lambda5,22,23lambda5,24lambda5-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaene-2,23,24-tris(ylium)-1,1-diuide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R,4S,5S,9S,10S,15S,19R,20R,21R)-1-{[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}-5,10,15-tris(2-carbamoylethyl)-4,9,20-tris(carbamoylmethyl)-3,4,7,9,14,14,17,19-octamethyl-19-(2-{[(2R)-2-(phosphonooxy)propyl]carbamoyl}ethyl)-2lambda5,22,23lambda5,24lambda5-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaene-2,23,24-tris(ylium)-1,1-diuide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346C[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP(O)(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43H,10-18,20-22H2,1-9H3,(H16,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MQCMBMUJJHSGIF-QMUWONGRSA-M | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organoheterocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Tetrapyrroles and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Metallotetrapyrroles | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Metallotetrapyrroles | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| Functional Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations |
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| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Human Pathways | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reactions
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| 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 | HMDB0012184 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemspider ID | 21864728 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 2481 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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