Showing metabocard for Adenosyl cobinamide (HMDB0006903)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2008-08-15 14:47:48 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:49:34 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0006903 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Adenosyl cobinamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Adenosyl cobinamide is an intermediate in vitamin B12 cofactor biosynthesis and adenosylcobalamin synthesis. It is a substrate for the enzyme Cob(I)yrinic acid a,c-diamide adenosyltransferase which is found in the mitochondria. The enzyme is responsible for the following 2 step reaction: ATP + cob(I)yrinic acid a,c-diamide = triphosphate + adenosylcob(III)yrinic acid a,c-diamide and then ATP + cobinamide = triphosphate + adenosylcobinamide. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0006903 (Adenosyl cobinamide)
Mrv1652305171817362D
87 97 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 3 0 0 0 0 0 0 0 0 0 0
0.8542 0.8579 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
0.8542 -0.8505 0.0000 N 0 3 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
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2.1729 3.2829 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
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M CHG 4 8 1 9 1 10 1 69 -2
M END
3D MOL for HMDB0006903 (Adenosyl cobinamide)HMDB0006903
RDKit 3D
Adenosyl cobinamide
170180 0 0 0 0 0 0 0 0999 V2000
-4.2830 1.0657 -11.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8149 1.1584 -9.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3539 3.5467 -7.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0978 -0.5998 -2.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3230 -1.9241 2.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1710 1.7078 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1403 3.3666 -1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5973 3.5376 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6562 1.8126 -0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9060 2.1239 2.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9395 1.0816 1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1288 4.8301 -3.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6678 4.9852 -2.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5462 5.5113 -4.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4753 2.3363 -4.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7154 3.3826 -3.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4824 4.0914 -4.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4345 4.8973 -8.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4908 6.4400 -9.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4966 5.5278 -8.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0719 6.9845 -7.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8911 6.2854 -6.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4508 8.9089 -6.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4479 7.2360 -6.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5134 5.1200 -10.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7914 3.8748 -9.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4060 3.4784 -11.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0924 3.6924 -10.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9082 3.5549 -11.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6940 6.9480 -12.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0067 5.4479 -12.9508 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
14 31 1 0
31 32 1 0
31 33 1 0
33 34 2 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 2 0
35 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
44 45 1 0
44 46 2 0
33 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 2 0
56 57 1 0
56 58 1 0
58 59 2 0
59 60 1 0
60 61 2 0
51 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
9 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
69 71 2 0
66 72 1 0
72 73 1 0
72 74 1 0
5 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
78 80 2 0
75 81 1 0
81 82 1 0
81 83 1 0
83 84 1 0
84 85 1 0
84 86 2 0
34 2 1 0
64 49 1 0
81 3 1 0
47 4 1 0
61 52 1 0
72 7 1 0
47 8 1 0
61 55 1 0
20 12 1 0
41 31 1 0
47 13 1 0
1 87 1 0
1 88 1 0
1 89 1 0
6 90 1 0
11 91 1 0
11 92 1 0
11 93 1 0
14 94 1 0
15 95 1 0
16 96 1 0
16 97 1 0
18 98 1 0
18 99 1 0
21100 1 0
21101 1 0
21102 1 0
22103 1 0
22104 1 0
23105 1 0
23106 1 0
26107 1 0
27108 1 0
27109 1 0
28110 1 0
29111 1 0
29112 1 0
29113 1 0
30114 1 0
32115 1 0
32116 1 0
32117 1 0
35118 1 0
36119 1 0
36120 1 0
37121 1 0
37122 1 0
39123 1 0
39124 1 0
42125 1 0
42126 1 0
42127 1 0
43128 1 0
43129 1 0
45130 1 0
45131 1 0
48132 1 0
48133 1 0
49134 1 0
51135 1 0
53136 1 0
57137 1 0
57138 1 0
59139 1 0
62140 1 0
63141 1 0
64142 1 0
65143 1 0
66144 1 0
67145 1 0
67146 1 0
68147 1 0
68148 1 0
70149 1 0
70150 1 0
73151 1 0
73152 1 0
73153 1 0
74154 1 0
74155 1 0
74156 1 0
75157 1 0
76158 1 0
76159 1 0
77160 1 0
77161 1 0
79162 1 0
79163 1 0
82164 1 0
82165 1 0
82166 1 0
83167 1 0
83168 1 0
85169 1 0
85170 1 0
M CHG 4 4 1 8 1 33 1 47 -2
M END
3D SDF for HMDB0006903 (Adenosyl cobinamide)
Mrv1652305171817362D
87 97 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 3 0 0 0 0 0 0 0 0 0 0
0.8542 0.8579 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
0.8542 -0.8505 0.0000 N 0 3 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
-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
-1.4386 4.5204 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
4.5375 0.0330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4584 -4.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8458 -0.0256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8654 -4.5135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8654 -5.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5798 -6.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5798 -5.7510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2943 -5.3385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 Co 0 6 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
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
11 52 1 0 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 62 1 0 0 0 0
17 54 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
44 25 1 6 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 64 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 58 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 59 1 0 0 0 0
41 42 1 0 0 0 0
63 41 1 0 0 0 0
41 40 2 0 0 0 0
52 53 1 1 0 0 0
54 56 1 0 0 0 0
57 55 2 0 0 0 0
56 57 1 0 0 0 0
57 61 1 0 0 0 0
11 69 1 0 0 0 0
64 65 1 0 0 0 0
65 67 1 0 0 0 0
67 66 1 0 0 0 0
67 68 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
69 83 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 76 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
75 79 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
78 79 1 0 0 0 0
80 79 1 1 0 0 0
80 81 1 0 0 0 0
80 86 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 1 0 0 0
82 84 1 0 0 0 0
84 85 1 6 0 0 0
84 86 1 0 0 0 0
86 87 1 6 0 0 0
8 69 1 0 0 0 0
9 69 1 0 0 0 0
10 69 1 0 0 0 0
M CHG 4 8 1 9 1 10 1 69 -2
M END
> <DATABASE_ID>
HMDB0006903
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co--]57(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC5=C1N=CN=C5N)N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O
> <INCHI_IDENTIFIER>
InChI=1S/C48H73N11O8.C10H12N5O3.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)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;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);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>
KQXSPGAEBZWHMC-QMUWONGRSA-M
> <FORMULA>
C58H84CoN16O11
> <MOLECULAR_WEIGHT>
1240.3214
> <EXACT_MASS>
1239.583747804
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
170
> <JCHEM_AVERAGE_POLARIZABILITY>
127.45400840295335
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <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)-19-(2-{[(2R)-2-hydroxypropyl]carbamoyl}ethyl)-3,4,7,9,14,14,17,19-octamethyl-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>
-0.28
> <JCHEM_LOGP>
-14.389522574415233
> <ALOGPS_LOGS>
-5.33
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
14.008635728974603
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.488425431090196
> <JCHEM_PKA_STRONGEST_BASIC>
3.9213239952354977
> <JCHEM_POLAR_SURFACE_AREA>
439.45
> <JCHEM_REFRACTIVITY>
319.3256000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.44e-03 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)-19-(2-{[(2R)-2-hydroxypropyl]carbamoyl}ethyl)-3,4,7,9,14,14,17,19-octamethyl-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 HMDB0006903 (Adenosyl cobinamide)HMDB0006903
RDKit 3D
Adenosyl cobinamide
170180 0 0 0 0 0 0 0 0999 V2000
-4.2830 1.0657 -11.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8149 1.1584 -9.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8894 2.3849 -9.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8270 2.4808 -8.0451 N 0 0 0 0 0 4 0 0 0 0 0 0
-4.3539 3.5467 -7.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9415 3.6918 -6.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8602 2.9572 -5.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1134 1.9127 -5.0516 N 0 0 0 0 0 4 0 0 0 0 0 0
-4.2534 1.3366 -3.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5872 0.1503 -3.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0978 -0.5998 -2.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5250 -0.3833 -4.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4971 -0.2486 -5.4721 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2495 -1.4723 -6.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0487 -1.9517 -5.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7778 -3.5079 -5.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1506 -4.0110 -6.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4170 -3.5647 -6.3835 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1799 -4.9272 -7.0934 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3615 -1.2426 -3.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5398 -2.2814 -2.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1578 -0.2686 -3.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3490 0.8522 -2.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3846 0.4062 -0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3936 0.6575 -0.2723 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6961 -0.2253 -0.4476 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8052 -0.6691 0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1954 -1.3099 1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3230 -1.9241 2.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2188 -0.3272 0.9897 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2248 -1.2529 -7.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7280 -1.0891 -8.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8062 -0.0316 -8.1307 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.3436 -0.0121 -9.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3704 -1.3772 -9.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3695 -1.6230 -11.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9131 -2.5594 -12.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8340 -3.1569 -13.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8889 -2.3943 -13.5803 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7719 -4.3972 -13.1646 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1483 -2.2425 -8.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5093 -3.6564 -8.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5880 -2.5919 -7.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4796 -1.4867 -7.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6073 -1.1832 -8.1815 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.3062 -2.3868 2.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5073 4.6022 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9205 4.8681 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9279 4.0707 -2.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0182 2.3614 -5.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9802 3.2010 -5.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7192 1.5766 -7.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5891 2.5521 -9.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0067 5.4479 -12.9508 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
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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
14 31 1 0
31 32 1 0
31 33 1 0
33 34 2 0
34 35 1 0
35 36 1 0
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38 39 1 0
38 40 2 0
35 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
44 45 1 0
44 46 2 0
33 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 2 0
56 57 1 0
56 58 1 0
58 59 2 0
59 60 1 0
60 61 2 0
51 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
9 66 1 0
66 67 1 0
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69 70 1 0
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66 72 1 0
72 73 1 0
72 74 1 0
5 75 1 0
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75 81 1 0
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81 83 1 0
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34 2 1 0
64 49 1 0
81 3 1 0
47 4 1 0
61 52 1 0
72 7 1 0
47 8 1 0
61 55 1 0
20 12 1 0
41 31 1 0
47 13 1 0
1 87 1 0
1 88 1 0
1 89 1 0
6 90 1 0
11 91 1 0
11 92 1 0
11 93 1 0
14 94 1 0
15 95 1 0
16 96 1 0
16 97 1 0
18 98 1 0
18 99 1 0
21100 1 0
21101 1 0
21102 1 0
22103 1 0
22104 1 0
23105 1 0
23106 1 0
26107 1 0
27108 1 0
27109 1 0
28110 1 0
29111 1 0
29112 1 0
29113 1 0
30114 1 0
32115 1 0
32116 1 0
32117 1 0
35118 1 0
36119 1 0
36120 1 0
37121 1 0
37122 1 0
39123 1 0
39124 1 0
42125 1 0
42126 1 0
42127 1 0
43128 1 0
43129 1 0
45130 1 0
45131 1 0
48132 1 0
48133 1 0
49134 1 0
51135 1 0
53136 1 0
57137 1 0
57138 1 0
59139 1 0
62140 1 0
63141 1 0
64142 1 0
65143 1 0
66144 1 0
67145 1 0
67146 1 0
68147 1 0
68148 1 0
70149 1 0
70150 1 0
73151 1 0
73152 1 0
73153 1 0
74154 1 0
74155 1 0
74156 1 0
75157 1 0
76158 1 0
76159 1 0
77160 1 0
77161 1 0
79162 1 0
79163 1 0
82164 1 0
82165 1 0
82166 1 0
83167 1 0
83168 1 0
85169 1 0
85170 1 0
M CHG 4 4 1 8 1 33 1 47 -2
M END
PDB for HMDB0006903 (Adenosyl cobinamide)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 -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+1 HETATM 9 N UNK 0 1.595 1.601 0.000 0.00 0.00 N+1 HETATM 10 N UNK 0 1.595 -1.588 0.000 0.00 0.00 N+1 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 -2.681 -8.424 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -3.772 -2.715 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.312 2.729 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.082 4.063 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -7.622 4.063 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.684 5.358 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.351 6.129 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.351 7.669 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.018 8.439 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -2.683 3.818 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.772 2.729 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.072 1.329 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -7.622 -1.382 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -6.082 -1.382 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.312 -2.715 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -4.017 -4.574 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.683 -3.804 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.612 1.329 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 0.000 5.436 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 0.000 -5.422 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 4.620 -4.049 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 5.390 -2.715 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 4.056 4.588 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.542 4.063 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -3.072 -1.315 0.000 0.00 0.00 C+0 HETATM 53 H UNK 0 -4.612 -1.315 0.000 0.00 0.00 H+0 HETATM 54 C UNK 0 5.390 2.729 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 8.470 2.729 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 6.160 1.395 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 7.700 1.395 0.000 0.00 0.00 C+0 HETATM 58 N UNK 0 -5.312 5.397 0.000 0.00 0.00 N+0 HETATM 59 N UNK 0 -2.685 8.438 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 N UNK 0 8.470 0.062 0.000 0.00 0.00 N+0 HETATM 62 N UNK 0 2.722 -8.424 0.000 0.00 0.00 N+0 HETATM 63 N UNK 0 -5.312 -0.048 0.000 0.00 0.00 N+0 HETATM 64 N UNK 0 -5.349 -8.425 0.000 0.00 0.00 N+0 HETATM 65 C UNK 0 -5.349 -9.965 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -6.682 -12.275 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -6.682 -10.735 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 -8.016 -9.965 0.000 0.00 0.00 O+0 HETATM 69 Co UNK 0 0.000 0.000 0.000 0.00 0.00 Co-2 HETATM 70 N UNK 0 5.177 18.599 0.000 0.00 0.00 N+0 HETATM 71 C UNK 0 5.653 17.135 0.000 0.00 0.00 C+0 HETATM 72 N UNK 0 7.159 16.814 0.000 0.00 0.00 N+0 HETATM 73 C UNK 0 7.635 15.350 0.000 0.00 0.00 C+0 HETATM 74 N UNK 0 6.604 14.205 0.000 0.00 0.00 N+0 HETATM 75 C UNK 0 5.098 14.525 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 4.622 15.990 0.000 0.00 0.00 C+0 HETATM 77 N UNK 0 3.082 15.990 0.000 0.00 0.00 N+0 HETATM 78 C UNK 0 2.606 14.525 0.000 0.00 0.00 C+0 HETATM 79 N UNK 0 3.852 13.620 0.000 0.00 0.00 N+0 HETATM 80 C UNK 0 3.852 12.080 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 2.606 11.175 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 3.082 9.710 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 2.177 8.465 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 4.622 9.710 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 5.527 8.465 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 5.098 11.175 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 6.563 11.651 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 69 CONECT 9 3 2 69 CONECT 10 6 5 69 CONECT 11 7 52 69 CONECT 12 6 24 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 62 CONECT 16 15 CONECT 17 3 21 54 CONECT 18 21 19 CONECT 19 18 20 60 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 64 28 CONECT 28 27 CONECT 29 52 44 42 CONECT 30 38 31 CONECT 31 30 32 58 CONECT 32 31 CONECT 33 37 34 CONECT 34 33 35 CONECT 35 34 36 59 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 63 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 53 CONECT 53 52 CONECT 54 17 56 CONECT 55 57 CONECT 56 54 57 CONECT 57 55 56 61 CONECT 58 31 CONECT 59 35 CONECT 60 19 CONECT 61 57 CONECT 62 15 CONECT 63 41 CONECT 64 27 65 CONECT 65 64 67 CONECT 66 67 CONECT 67 65 66 68 CONECT 68 67 CONECT 69 11 83 8 9 CONECT 69 10 CONECT 70 71 CONECT 71 70 72 76 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 79 CONECT 76 71 75 77 CONECT 77 76 78 CONECT 78 77 79 CONECT 79 75 78 80 CONECT 80 79 81 86 CONECT 81 80 82 CONECT 82 81 83 84 CONECT 83 69 82 CONECT 84 82 85 86 CONECT 85 84 CONECT 86 80 84 87 CONECT 87 86 MASTER 0 0 0 0 0 0 0 0 87 0 194 0 END 3D PDB for HMDB0006903 (Adenosyl cobinamide)COMPND HMDB0006903 HETATM 1 C1 UNL 1 -4.283 1.066 -11.343 1.00 0.00 C HETATM 2 C2 UNL 1 -3.815 1.158 -9.948 1.00 0.00 C HETATM 3 C3 UNL 1 -3.889 2.385 -9.336 1.00 0.00 C HETATM 4 N1 UNL 1 -3.827 2.481 -8.045 1.00 0.00 N1+ HETATM 5 C4 UNL 1 -4.354 3.547 -7.589 1.00 0.00 C HETATM 6 C5 UNL 1 -4.941 3.692 -6.358 1.00 0.00 C HETATM 7 C6 UNL 1 -4.860 2.957 -5.223 1.00 0.00 C HETATM 8 N2 UNL 1 -4.113 1.913 -5.052 1.00 0.00 N1+ HETATM 9 C7 UNL 1 -4.253 1.337 -3.903 1.00 0.00 C HETATM 10 C8 UNL 1 -3.587 0.150 -3.500 1.00 0.00 C HETATM 11 C9 UNL 1 -4.098 -0.600 -2.344 1.00 0.00 C HETATM 12 C10 UNL 1 -2.525 -0.383 -4.176 1.00 0.00 C HETATM 13 N3 UNL 1 -2.497 -0.249 -5.472 1.00 0.00 N HETATM 14 C11 UNL 1 -2.249 -1.472 -6.128 1.00 0.00 C HETATM 15 C12 UNL 1 -1.049 -1.952 -5.237 1.00 0.00 C HETATM 16 C13 UNL 1 -0.778 -3.508 -5.270 1.00 0.00 C HETATM 17 C14 UNL 1 0.151 -4.011 -6.309 1.00 0.00 C HETATM 18 N4 UNL 1 1.417 -3.565 -6.383 1.00 0.00 N HETATM 19 O1 UNL 1 -0.180 -4.927 -7.093 1.00 0.00 O HETATM 20 C15 UNL 1 -1.361 -1.243 -3.825 1.00 0.00 C HETATM 21 C16 UNL 1 -1.540 -2.281 -2.660 1.00 0.00 C HETATM 22 C17 UNL 1 -0.158 -0.269 -3.449 1.00 0.00 C HETATM 23 C18 UNL 1 -0.349 0.852 -2.378 1.00 0.00 C HETATM 24 C19 UNL 1 -0.385 0.406 -0.973 1.00 0.00 C HETATM 25 O2 UNL 1 -1.394 0.657 -0.272 1.00 0.00 O HETATM 26 N5 UNL 1 0.696 -0.225 -0.448 1.00 0.00 N HETATM 27 C20 UNL 1 0.805 -0.669 0.903 1.00 0.00 C HETATM 28 C21 UNL 1 2.195 -1.310 1.152 1.00 0.00 C HETATM 29 C22 UNL 1 2.323 -1.924 2.565 1.00 0.00 C HETATM 30 O3 UNL 1 3.219 -0.327 0.990 1.00 0.00 O HETATM 31 C23 UNL 1 -2.225 -1.253 -7.715 1.00 0.00 C HETATM 32 C24 UNL 1 -0.728 -1.089 -8.174 1.00 0.00 C HETATM 33 N6 UNL 1 -2.806 -0.032 -8.131 1.00 0.00 N1+ HETATM 34 C25 UNL 1 -3.344 -0.012 -9.309 1.00 0.00 C HETATM 35 C26 UNL 1 -3.370 -1.377 -9.861 1.00 0.00 C HETATM 36 C27 UNL 1 -2.369 -1.623 -11.061 1.00 0.00 C HETATM 37 C28 UNL 1 -2.913 -2.559 -12.185 1.00 0.00 C HETATM 38 C29 UNL 1 -1.834 -3.157 -13.003 1.00 0.00 C HETATM 39 N7 UNL 1 -0.889 -2.394 -13.580 1.00 0.00 N HETATM 40 O4 UNL 1 -1.772 -4.397 -13.165 1.00 0.00 O HETATM 41 C30 UNL 1 -3.148 -2.243 -8.561 1.00 0.00 C HETATM 42 C31 UNL 1 -2.509 -3.656 -8.815 1.00 0.00 C HETATM 43 C32 UNL 1 -4.588 -2.592 -7.950 1.00 0.00 C HETATM 44 C33 UNL 1 -5.480 -1.487 -7.514 1.00 0.00 C HETATM 45 N8 UNL 1 -6.607 -1.183 -8.181 1.00 0.00 N HETATM 46 O5 UNL 1 -5.245 -0.826 -6.479 1.00 0.00 O HETATM 47 CO1 UNL 1 -2.774 1.453 -6.609 1.00 0.00 CO2- HETATM 48 C34 UNL 1 -1.266 2.956 -5.750 1.00 0.00 C HETATM 49 C35 UNL 1 -0.285 3.529 -6.798 1.00 0.00 C HETATM 50 O6 UNL 1 0.371 4.760 -6.249 1.00 0.00 O HETATM 51 C36 UNL 1 1.708 4.654 -5.593 1.00 0.00 C HETATM 52 N9 UNL 1 1.693 4.756 -4.165 1.00 0.00 N HETATM 53 C37 UNL 1 0.634 5.003 -3.362 1.00 0.00 C HETATM 54 N10 UNL 1 0.982 4.994 -2.060 1.00 0.00 N HETATM 55 C38 UNL 1 2.298 4.747 -2.044 1.00 0.00 C HETATM 56 C39 UNL 1 3.218 4.611 -0.989 1.00 0.00 C HETATM 57 N11 UNL 1 2.848 4.704 0.300 1.00 0.00 N HETATM 58 N12 UNL 1 4.521 4.370 -1.306 1.00 0.00 N HETATM 59 C40 UNL 1 4.943 4.252 -2.598 1.00 0.00 C HETATM 60 N13 UNL 1 4.057 4.367 -3.624 1.00 0.00 N HETATM 61 C41 UNL 1 2.750 4.611 -3.352 1.00 0.00 C HETATM 62 C42 UNL 1 2.034 3.132 -6.104 1.00 0.00 C HETATM 63 O7 UNL 1 3.344 2.947 -6.695 1.00 0.00 O HETATM 64 C43 UNL 1 0.934 2.632 -7.135 1.00 0.00 C HETATM 65 O8 UNL 1 1.342 2.857 -8.485 1.00 0.00 O HETATM 66 C44 UNL 1 -5.209 2.101 -3.088 1.00 0.00 C HETATM 67 C45 UNL 1 -4.781 2.484 -1.615 1.00 0.00 C HETATM 68 C46 UNL 1 -6.008 2.694 -0.677 1.00 0.00 C HETATM 69 C47 UNL 1 -5.648 2.932 0.737 1.00 0.00 C HETATM 70 N14 UNL 1 -5.112 1.956 1.491 1.00 0.00 N HETATM 71 O9 UNL 1 -5.860 4.044 1.272 1.00 0.00 O HETATM 72 C48 UNL 1 -5.624 3.300 -4.021 1.00 0.00 C HETATM 73 C49 UNL 1 -5.213 4.741 -3.537 1.00 0.00 C HETATM 74 C50 UNL 1 -7.171 3.277 -4.284 1.00 0.00 C HETATM 75 C51 UNL 1 -4.391 4.568 -8.609 1.00 0.00 C HETATM 76 C52 UNL 1 -3.518 5.836 -8.307 1.00 0.00 C HETATM 77 C53 UNL 1 -4.009 6.773 -7.169 1.00 0.00 C HETATM 78 C54 UNL 1 -3.254 8.045 -7.130 1.00 0.00 C HETATM 79 N15 UNL 1 -1.929 8.064 -6.894 1.00 0.00 N HETATM 80 O10 UNL 1 -3.833 9.137 -7.324 1.00 0.00 O HETATM 81 C55 UNL 1 -4.014 3.758 -9.915 1.00 0.00 C HETATM 82 C56 UNL 1 -2.598 4.077 -10.530 1.00 0.00 C HETATM 83 C57 UNL 1 -5.124 4.063 -11.005 1.00 0.00 C HETATM 84 C58 UNL 1 -5.270 5.494 -11.380 1.00 0.00 C HETATM 85 N16 UNL 1 -4.595 6.011 -12.424 1.00 0.00 N HETATM 86 O11 UNL 1 -6.029 6.261 -10.745 1.00 0.00 O HETATM 87 H1 UNL 1 -4.311 0.076 -11.779 1.00 0.00 H HETATM 88 H2 UNL 1 -5.322 1.391 -11.390 1.00 0.00 H HETATM 89 H3 UNL 1 -3.666 1.659 -12.015 1.00 0.00 H HETATM 90 H4 UNL 1 -5.561 4.465 -6.312 1.00 0.00 H HETATM 91 H5 UNL 1 -3.460 -0.459 -1.478 1.00 0.00 H HETATM 92 H6 UNL 1 -4.183 -1.660 -2.582 1.00 0.00 H HETATM 93 H7 UNL 1 -5.105 -0.328 -2.040 1.00 0.00 H HETATM 94 H8 UNL 1 -3.070 -2.143 -5.882 1.00 0.00 H HETATM 95 H9 UNL 1 -0.134 -1.511 -5.626 1.00 0.00 H HETATM 96 H10 UNL 1 -0.279 -3.823 -4.357 1.00 0.00 H HETATM 97 H11 UNL 1 -1.728 -4.047 -5.319 1.00 0.00 H HETATM 98 H12 UNL 1 1.728 -2.880 -5.775 1.00 0.00 H HETATM 99 H13 UNL 1 2.022 -3.927 -7.047 1.00 0.00 H HETATM 100 H14 UNL 1 -2.308 -3.017 -2.907 1.00 0.00 H HETATM 101 H15 UNL 1 -0.610 -2.814 -2.461 1.00 0.00 H HETATM 102 H16 UNL 1 -1.787 -1.821 -1.714 1.00 0.00 H HETATM 103 H17 UNL 1 0.135 0.281 -4.348 1.00 0.00 H HETATM 104 H18 UNL 1 0.720 -0.866 -3.183 1.00 0.00 H HETATM 105 H19 UNL 1 0.495 1.544 -2.462 1.00 0.00 H HETATM 106 H20 UNL 1 -1.240 1.437 -2.611 1.00 0.00 H HETATM 107 H21 UNL 1 1.452 -0.381 -1.034 1.00 0.00 H HETATM 108 H22 UNL 1 0.015 -1.398 1.109 1.00 0.00 H HETATM 109 H23 UNL 1 0.675 0.186 1.571 1.00 0.00 H HETATM 110 H24 UNL 1 2.363 -2.106 0.421 1.00 0.00 H HETATM 111 H25 UNL 1 3.306 -2.387 2.678 1.00 0.00 H HETATM 112 H26 UNL 1 1.561 -2.693 2.719 1.00 0.00 H HETATM 113 H27 UNL 1 2.209 -1.153 3.331 1.00 0.00 H HETATM 114 H28 UNL 1 3.139 -0.022 0.062 1.00 0.00 H HETATM 115 H29 UNL 1 -0.197 -2.034 -8.132 1.00 0.00 H HETATM 116 H30 UNL 1 -0.211 -0.382 -7.534 1.00 0.00 H HETATM 117 H31 UNL 1 -0.612 -0.682 -9.176 1.00 0.00 H HETATM 118 H32 UNL 1 -4.380 -1.564 -10.241 1.00 0.00 H HETATM 119 H33 UNL 1 -1.432 -2.036 -10.704 1.00 0.00 H HETATM 120 H34 UNL 1 -2.091 -0.678 -11.531 1.00 0.00 H HETATM 121 H35 UNL 1 -3.515 -3.360 -11.747 1.00 0.00 H HETATM 122 H36 UNL 1 -3.573 -1.994 -12.848 1.00 0.00 H HETATM 123 H37 UNL 1 -0.186 -2.810 -14.103 1.00 0.00 H HETATM 124 H38 UNL 1 -0.902 -1.431 -13.463 1.00 0.00 H HETATM 125 H39 UNL 1 -1.485 -3.619 -9.174 1.00 0.00 H HETATM 126 H40 UNL 1 -2.505 -4.245 -7.899 1.00 0.00 H HETATM 127 H41 UNL 1 -3.090 -4.210 -9.555 1.00 0.00 H HETATM 128 H42 UNL 1 -4.499 -3.273 -7.100 1.00 0.00 H HETATM 129 H43 UNL 1 -5.140 -3.167 -8.701 1.00 0.00 H HETATM 130 H44 UNL 1 -6.854 -1.677 -8.979 1.00 0.00 H HETATM 131 H45 UNL 1 -7.183 -0.472 -7.858 1.00 0.00 H HETATM 132 H46 UNL 1 -0.727 2.488 -4.931 1.00 0.00 H HETATM 133 H47 UNL 1 -1.846 3.783 -5.333 1.00 0.00 H HETATM 134 H48 UNL 1 -0.850 3.781 -7.692 1.00 0.00 H HETATM 135 H49 UNL 1 2.392 5.381 -6.033 1.00 0.00 H HETATM 136 H50 UNL 1 -0.319 5.175 -3.684 1.00 0.00 H HETATM 137 H51 UNL 1 3.507 4.602 1.005 1.00 0.00 H HETATM 138 H52 UNL 1 1.921 4.868 0.530 1.00 0.00 H HETATM 139 H53 UNL 1 5.928 4.071 -2.797 1.00 0.00 H HETATM 140 H54 UNL 1 2.018 2.361 -5.286 1.00 0.00 H HETATM 141 H55 UNL 1 3.980 3.201 -5.992 1.00 0.00 H HETATM 142 H56 UNL 1 0.719 1.577 -7.001 1.00 0.00 H HETATM 143 H57 UNL 1 0.589 2.552 -9.033 1.00 0.00 H HETATM 144 H58 UNL 1 -6.066 1.425 -3.000 1.00 0.00 H HETATM 145 H59 UNL 1 -4.171 1.708 -1.168 1.00 0.00 H HETATM 146 H60 UNL 1 -4.140 3.367 -1.595 1.00 0.00 H HETATM 147 H61 UNL 1 -6.597 3.538 -1.039 1.00 0.00 H HETATM 148 H62 UNL 1 -6.656 1.813 -0.711 1.00 0.00 H HETATM 149 H63 UNL 1 -4.906 2.124 2.424 1.00 0.00 H HETATM 150 H64 UNL 1 -4.939 1.082 1.105 1.00 0.00 H HETATM 151 H65 UNL 1 -4.129 4.830 -3.441 1.00 0.00 H HETATM 152 H66 UNL 1 -5.668 4.985 -2.578 1.00 0.00 H HETATM 153 H67 UNL 1 -5.546 5.511 -4.233 1.00 0.00 H HETATM 154 H68 UNL 1 -7.475 2.336 -4.750 1.00 0.00 H HETATM 155 H69 UNL 1 -7.715 3.383 -3.343 1.00 0.00 H HETATM 156 H70 UNL 1 -7.482 4.091 -4.940 1.00 0.00 H HETATM 157 H71 UNL 1 -5.434 4.897 -8.657 1.00 0.00 H HETATM 158 H72 UNL 1 -3.491 6.440 -9.217 1.00 0.00 H HETATM 159 H73 UNL 1 -2.497 5.528 -8.078 1.00 0.00 H HETATM 160 H74 UNL 1 -5.072 6.984 -7.317 1.00 0.00 H HETATM 161 H75 UNL 1 -3.891 6.285 -6.200 1.00 0.00 H HETATM 162 H76 UNL 1 -1.451 8.909 -6.882 1.00 0.00 H HETATM 163 H77 UNL 1 -1.448 7.236 -6.738 1.00 0.00 H HETATM 164 H78 UNL 1 -2.513 5.120 -10.832 1.00 0.00 H HETATM 165 H79 UNL 1 -1.791 3.875 -9.825 1.00 0.00 H HETATM 166 H80 UNL 1 -2.406 3.478 -11.420 1.00 0.00 H HETATM 167 H81 UNL 1 -6.092 3.692 -10.656 1.00 0.00 H HETATM 168 H82 UNL 1 -4.908 3.555 -11.940 1.00 0.00 H HETATM 169 H83 UNL 1 -4.694 6.948 -12.652 1.00 0.00 H HETATM 170 H84 UNL 1 -4.007 5.448 -12.951 1.00 0.00 H CONECT 1 2 87 88 89 CONECT 2 3 3 34 CONECT 3 4 81 CONECT 4 5 5 47 CONECT 5 6 75 CONECT 6 7 7 90 CONECT 7 8 72 CONECT 8 9 9 47 CONECT 9 10 66 CONECT 10 11 12 12 CONECT 11 91 92 93 CONECT 12 13 20 CONECT 13 14 47 CONECT 14 15 31 94 CONECT 15 16 20 95 CONECT 16 17 96 97 CONECT 17 18 19 19 CONECT 18 98 99 CONECT 20 21 22 CONECT 21 100 101 102 CONECT 22 23 103 104 CONECT 23 24 105 106 CONECT 24 25 25 26 CONECT 26 27 107 CONECT 27 28 108 109 CONECT 28 29 30 110 CONECT 29 111 112 113 CONECT 30 114 CONECT 31 32 33 41 CONECT 32 115 116 117 CONECT 33 34 34 47 CONECT 34 35 CONECT 35 36 41 118 CONECT 36 37 119 120 CONECT 37 38 121 122 CONECT 38 39 40 40 CONECT 39 123 124 CONECT 41 42 43 CONECT 42 125 126 127 CONECT 43 44 128 129 CONECT 44 45 46 46 CONECT 45 130 131 CONECT 47 48 CONECT 48 49 132 133 CONECT 49 50 64 134 CONECT 50 51 CONECT 51 52 62 135 CONECT 52 53 61 CONECT 53 54 54 136 CONECT 54 55 CONECT 55 56 56 61 CONECT 56 57 58 CONECT 57 137 138 CONECT 58 59 59 CONECT 59 60 139 CONECT 60 61 61 CONECT 62 63 64 140 CONECT 63 141 CONECT 64 65 142 CONECT 65 143 CONECT 66 67 72 144 CONECT 67 68 145 146 CONECT 68 69 147 148 CONECT 69 70 71 71 CONECT 70 149 150 CONECT 72 73 74 CONECT 73 151 152 153 CONECT 74 154 155 156 CONECT 75 76 81 157 CONECT 76 77 158 159 CONECT 77 78 160 161 CONECT 78 79 80 80 CONECT 79 162 163 CONECT 81 82 83 CONECT 82 164 165 166 CONECT 83 84 167 168 CONECT 84 85 86 86 CONECT 85 169 170 END SMILES for HMDB0006903 (Adenosyl cobinamide)[H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co--]57(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC5=C1N=CN=C5N)N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O INCHI for HMDB0006903 (Adenosyl cobinamide)InChI=1S/C48H73N11O8.C10H12N5O3.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)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;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);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 HMDB0006903 (Adenosyl cobinamide) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C58H84CoN16O11 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1240.3214 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1239.583747804 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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)-19-(2-{[(2R)-2-hydroxypropyl]carbamoyl}ethyl)-3,4,7,9,14,14,17,19-octamethyl-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)-19-(2-{[(2R)-2-hydroxypropyl]carbamoyl}ethyl)-3,4,7,9,14,14,17,19-octamethyl-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 | [H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co--]57(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC5=C1N=CN=C5N)N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H73N11O8.C10H12N5O3.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)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;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);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 | KQXSPGAEBZWHMC-QMUWONGRSA-M | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as phenylpyruvic acid derivatives. Phenylpyruvic acid derivatives are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Benzenoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Benzene and substituted derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Phenylpyruvic acid derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Phenylpyruvic acid derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aromatic homomonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Retention TimesUnderivatized
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 21864727 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 2480 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | ADOCBI | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
