Showing metabocard for Cob(II)alamin (HMDB0006316)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2007-05-23 00:07:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-14 15:17:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0006316 | |||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cob(II)alamin | |||||||||||||||||||||||||||||||||||||||||||||
| Description | Cob(II)alamin, also known as vitamin B12R or co(i)-cobalamine, belongs to the class of organic compounds known as cobalamin derivatives. These are organic compounds containing a corrin ring, a cobalt atom, an a nucleotide moiety. Cobalamin Derivatives are actually derived from vitamin B12. Based on a literature review a significant number of articles have been published on Cob(II)alamin. | |||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0006316 (Cob(II)alamin)
Mrv1652305221922262D
92103 0 0 1 0 999 V2000
-0.6376 -1.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7496 -0.8123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7496 0.8857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6376 1.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3500 2.0660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4685 2.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8206 3.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9391 4.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7053 4.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8035 1.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9278 0.8857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7520 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1661 0.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7520 -0.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9278 -0.8123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8035 -1.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5408 -1.9968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6631 -2.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4309 -3.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5532 -3.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1330 -1.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7711 -1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9049 -1.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2916 2.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0696 0.0862 0.0000 Co 0 2 0 0 0 0 0 0 0 0 0 0
0.0995 2.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0995 2.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0995 -2.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0995 -2.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5612 -0.6675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3581 -0.4540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5612 0.7614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3581 0.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3500 -2.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2912 4.7205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1330 1.4862 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8475 1.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5619 1.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2764 1.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2764 2.7237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9909 1.4862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5408 2.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2553 3.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2553 4.1286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9697 2.8910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5408 2.0660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6567 1.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3711 1.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3711 2.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0856 1.0737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9422 -1.4170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6567 -1.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3711 -1.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3711 -0.5920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0856 -1.8296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8266 -6.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4918 -7.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0730 -6.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9931 -5.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4056 -6.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8181 -5.6101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7381 -6.3949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9128 -7.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6666 -7.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2455 -8.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3317 -8.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0464 -6.6498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3013 -7.4344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1263 -7.4344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6112 -8.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2757 -8.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7138 -6.1649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7138 -5.3399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3813 -6.6498 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1660 -6.3949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0645 -3.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7789 -3.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4934 -3.2343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7789 -4.4718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4934 -4.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0645 -2.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3500 -1.9968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4934 -5.7094 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7790 -6.1218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2079 -6.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6041 -6.9468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7790 -6.9468 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
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3.3209 -4.2325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9422 1.4862 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1557 2.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28 1 2 0 0 0 0
1 2 1 0 0 0 0
82 1 1 0 0 0 0
30 2 1 0 0 0 0
2 25 1 0 0 0 0
30 51 1 0 0 0 0
30 32 1 0 0 0 0
51 82 1 0 0 0 0
32 3 1 0 0 0 0
32 91 1 0 0 0 0
3 4 2 0 0 0 0
5 4 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 6 0 0 0
91 5 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 35 1 0 0 0 0
8 9 2 0 0 0 0
26 10 2 0 0 0 0
10 11 1 0 0 0 0
46 10 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
36 12 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 6 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 89 2 0 0 0 0
20 90 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
36 46 1 0 0 0 0
46 24 1 0 0 0 0
26 27 1 0 0 0 0
28 29 1 0 0 0 0
30 31 1 1 0 0 0
32 33 1 6 0 0 0
82 34 1 1 0 0 0
36 37 1 6 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
42 43 1 0 0 0 0
43 45 1 0 0 0 0
43 44 2 0 0 0 0
46 42 1 1 0 0 0
91 47 1 1 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
51 52 1 1 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
56 58 2 0 0 0 0
56 63 1 0 0 0 0
60 57 2 0 0 0 0
57 65 1 0 0 0 0
58 61 1 0 0 0 0
58 60 1 0 0 0 0
59 62 1 0 0 0 0
59 61 2 0 0 0 0
62 60 1 0 0 0 0
67 62 1 1 0 0 0
65 63 2 0 0 0 0
63 64 1 0 0 0 0
65 66 1 0 0 0 0
67 72 1 0 0 0 0
67 68 1 0 0 0 0
69 68 1 0 0 0 0
74 69 1 0 0 0 0
69 70 1 6 0 0 0
70 71 1 0 0 0 0
72 74 1 0 0 0 0
72 73 1 1 0 0 0
74 75 1 1 0 0 0
87 75 1 0 0 0 0
80 79 1 0 0 0 0
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28 16 1 0 0 0 0
91 92 1 0 0 0 0
61 25 1 0 0 0 0
11 25 1 0 0 0 0
3 25 1 0 0 0 0
15 25 1 0 0 0 0
87 88 1 0 0 0 0
M CHG 1 25 2
M END
3D MOL for HMDB0006316 (Cob(II)alamin)HMDB0006316
RDKit 3D
Cob(II)alamin
180191 0 0 0 0 0 0 0 0999 V2000
1.5349 -8.8890 1.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8429 -8.2629 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5242 -7.6464 -0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9147 -6.7630 -1.3255 N 0 0 0 0 0 4 0 0 0 0 0 0
1.5021 -6.4373 -2.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8175 -5.9938 -3.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3274 -5.2707 -3.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9186 -4.7462 -2.4914 N 0 0 0 0 0 4 0 0 0 0 0 0
-1.7771 -3.8297 -2.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7604 -3.3098 -1.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4537 -2.0828 -2.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1590 -3.9394 -0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5318 -5.0271 -0.3620 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3360 -6.0290 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3816 -5.1468 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7445 -5.9267 1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7472 -5.3670 1.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4997 -5.2666 3.3172 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8802 -5.0260 1.5898 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2813 -3.7233 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6338 -3.4051 -0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0400 -2.5576 1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7638 -2.5316 2.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8233 -1.5755 3.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6894 -0.6665 3.3501 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9809 -1.6986 4.4576 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1219 -0.9985 5.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8544 -0.2622 6.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2556 0.8117 7.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0556 -1.2365 6.8567 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5433 -0.7910 7.2814 P 0 0 0 0 0 5 0 0 0 0 0 0
1.5937 -0.4812 8.7118 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0008 0.4738 6.4431 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5940 -1.9625 6.9532 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2018 -2.8277 5.8658 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2616 -3.8490 5.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2955 -5.1879 6.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4075 -5.9713 5.6987 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9887 -4.0805 3.9402 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7951 -3.3420 3.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9399 -2.1201 4.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0713 -1.2949 4.2053 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4264 -3.1365 2.2408 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1362 -4.1916 1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4801 -3.8336 0.3378 N 0 0 0 0 0 4 0 0 0 0 0 0
0.5204 -2.4933 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0267 -1.6077 -0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0355 -0.1785 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6643 0.8367 -1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5735 0.2917 0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6681 1.7454 1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0974 -0.6361 1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0804 -2.0288 1.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5236 -5.4774 -0.5919 Co 0 0 0 0 0 5 0 0 0 0 0 0
-1.1949 -7.1564 0.4763 N 0 0 0 0 0 4 0 0 0 0 0 0
-0.5458 -8.2561 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4708 -9.3698 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1243 -10.7672 0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0604 -11.5504 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3495 -12.7053 -0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8004 -12.5326 -1.8554 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2722 -13.8718 -0.1514 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8930 -8.7427 0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6182 -9.4245 1.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8748 -8.9301 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2284 -10.3048 -1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4901 -10.7690 -0.9729 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3769 -11.0656 -1.5633 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5117 -7.2061 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3089 -6.8743 2.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6697 -3.5935 -4.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8067 -2.3356 -4.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6620 -2.2111 -4.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2156 -0.8412 -4.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3917 -0.6410 -3.4250 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6336 0.1626 -4.5201 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1235 -4.9883 -4.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3872 -5.0080 -6.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9165 -6.7267 -2.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7576 -5.4214 -2.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7443 -4.3543 -3.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3653 -4.8035 -4.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6760 -5.1067 -4.4913 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6899 -4.8957 -5.4887 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9135 -7.8051 -1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0038 -7.5699 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0812 -9.2582 -1.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4075 -9.5704 -2.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3071 -10.3344 -1.6663 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7236 -9.1569 -3.4502 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1476 -8.1401 2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8617 -9.2632 2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1661 -9.7182 1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1995 -6.2863 -4.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6025 -1.4028 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4078 -2.3373 -2.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9214 -1.4928 -3.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8317 -6.4189 -0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0626 -5.0198 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5487 -6.9299 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1870 -6.0549 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6475 -5.5588 3.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1796 -4.9079 3.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6667 -2.3901 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4767 -3.4507 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8186 -4.0970 -1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0653 -1.5931 0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5906 -3.5184 2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4270 -1.7439 6.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3862 1.3842 7.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7044 0.3385 8.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9700 1.5176 6.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9258 0.6375 6.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3114 -3.3848 6.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2532 -3.3907 5.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3958 -5.0038 7.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3773 -5.7494 5.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2716 -6.1072 4.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9440 -3.9337 3.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0186 -1.5453 4.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0363 -1.1321 3.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2989 -5.1701 1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4557 -1.9720 -1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0951 1.5014 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1406 0.3152 -2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4317 1.4246 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1881 2.2652 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2202 1.9448 2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3332 2.1694 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4684 -0.2707 2.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4188 -9.5411 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9231 -10.6344 1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0081 -11.4060 0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7202 -11.9120 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6596 -10.8988 -0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0600 -13.3016 -2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8655 -11.6395 -2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9685 -10.4317 1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4937 -8.8515 2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9609 -9.5109 2.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8145 -8.4203 -0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4450 -8.4493 -1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1936 -10.2122 -0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6993 -11.6621 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6240 -7.5756 2.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8842 -5.8769 2.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2539 -6.9150 3.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6711 -3.4584 -4.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7741 -2.3062 -5.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3369 -1.4287 -4.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7394 -2.6702 -3.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3300 -2.7579 -4.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7544 0.2542 -3.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8765 -1.3932 -3.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9359 -5.8556 -5.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8470 -7.0662 -4.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8830 -6.0996 -3.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0338 -4.5956 -6.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1225 -6.0269 -6.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5352 -4.4366 -6.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2543 -7.1593 -3.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8026 -5.6954 -1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4107 -4.9361 -1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2833 -3.4682 -2.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7198 -4.0435 -3.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0793 -5.3951 -5.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2231 -5.0362 -3.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9915 -7.4549 -0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0833 -8.4188 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7842 -6.6804 0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8987 -9.9968 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3225 -9.4331 -2.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1017 -10.6848 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1619 -10.5388 -2.0789 H 0 0 0 0 0 0 0 0 0 0 0 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 33 1 0
31 32 2 0
31 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
36 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
40 43 1 0
43 44 1 0
44 45 2 0
45 46 1 0
46 47 2 0
47 48 1 0
48 49 1 0
48 50 2 0
50 51 1 0
50 52 1 0
52 53 2 0
45 54 1 0
54 13 1 0
13 12 1 0
12 10 2 0
10 11 1 0
10 9 1 0
9 8 2 0
8 7 1 0
7 6 2 0
6 5 1 0
5 4 2 0
4 3 1 0
3 2 2 0
2 1 1 0
2 56 1 0
56 55 2 0
55 69 1 0
69 70 1 0
69 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
66 67 1 0
66 68 2 0
63 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
60 62 2 0
3 86 1 0
86 87 1 0
86 88 1 0
88 89 1 0
89 90 1 0
89 91 2 0
86 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
83 85 2 0
7 77 1 0
77 78 1 0
77 79 1 0
77 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
74 76 2 0
13 14 1 0
71 9 1 0
69 14 1 0
12 20 1 0
80 5 1 0
41 35 1 0
53 43 1 0
8 54 1 0
57 56 1 0
53 46 1 0
4 54 1 0
55 54 1 0
14 99 1 0
15100 1 0
16101 1 0
16102 1 0
18103 1 0
18104 1 0
21105 1 0
21106 1 0
21107 1 0
22108 1 0
22109 1 0
23110 1 0
23111 1 0
26112 1 0
27113 1 0
27114 1 0
28115 1 0
29116 1 0
29117 1 0
29118 1 0
33119 1 0
35120 1 0
36121 1 0
37122 1 0
37123 1 0
38124 1 0
40125 1 0
41126 1 0
42127 1 0
44128 1 0
47129 1 0
49130 1 0
49131 1 0
49132 1 0
51133 1 0
51134 1 0
51135 1 0
52136 1 0
11 96 1 0
11 97 1 0
11 98 1 0
6 95 1 0
1 92 1 0
1 93 1 0
1 94 1 0
70151 1 0
70152 1 0
70153 1 0
64144 1 0
64145 1 0
64146 1 0
65147 1 0
65148 1 0
67149 1 0
67150 1 0
57137 1 0
58138 1 0
58139 1 0
59140 1 0
59141 1 0
61142 1 0
61143 1 0
87174 1 0
87175 1 0
87176 1 0
88177 1 0
88178 1 0
90179 1 0
90180 1 0
80167 1 0
81168 1 0
81169 1 0
82170 1 0
82171 1 0
84172 1 0
84173 1 0
78161 1 0
78162 1 0
78163 1 0
79164 1 0
79165 1 0
79166 1 0
71154 1 0
72155 1 0
72156 1 0
73157 1 0
73158 1 0
75159 1 0
75160 1 0
M CHG 5 4 1 8 1 45 1 54 2 55 1
M END
3D SDF for HMDB0006316 (Cob(II)alamin)
Mrv1652305221922262D
92103 0 0 1 0 999 V2000
-0.6376 -1.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7496 -0.8123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7496 0.8857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6376 1.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3500 2.0660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4685 2.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8206 3.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9391 4.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7053 4.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8035 1.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9278 0.8857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7520 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1661 0.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7520 -0.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9278 -0.8123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8035 -1.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5408 -1.9968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6631 -2.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4309 -3.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5532 -3.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1330 -1.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7711 -1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9049 -1.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2916 2.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0696 0.0862 0.0000 Co 0 2 0 0 0 0 0 0 0 0 0 0
0.0995 2.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0995 2.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0995 -2.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0995 -2.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5612 -0.6675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3581 -0.4540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5612 0.7614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3581 0.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3500 -2.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2912 4.7205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1330 1.4862 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8475 1.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5619 1.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2764 1.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2764 2.7237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9909 1.4862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5408 2.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2553 3.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2553 4.1286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9697 2.8910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5408 2.0660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6567 1.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3711 1.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3711 2.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0856 1.0737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9422 -1.4170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6567 -1.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3711 -1.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3711 -0.5920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0856 -1.8296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8266 -6.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4918 -7.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0730 -6.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9931 -5.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4056 -6.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8181 -5.6101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7381 -6.3949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9128 -7.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6666 -7.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2455 -8.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3317 -8.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0464 -6.6498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3013 -7.4344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1263 -7.4344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6112 -8.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2757 -8.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7138 -6.1649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7138 -5.3399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3813 -6.6498 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1660 -6.3949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0645 -3.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7789 -3.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4934 -3.2343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7789 -4.4718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4934 -4.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0645 -2.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3500 -1.9968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4934 -5.7094 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7790 -6.1218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2079 -6.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6041 -6.9468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7790 -6.9468 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.3665 -7.6613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9078 -4.4445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3209 -4.2325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9422 1.4862 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1557 2.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28 1 2 0 0 0 0
1 2 1 0 0 0 0
82 1 1 0 0 0 0
30 2 1 0 0 0 0
2 25 1 0 0 0 0
30 51 1 0 0 0 0
30 32 1 0 0 0 0
51 82 1 0 0 0 0
32 3 1 0 0 0 0
32 91 1 0 0 0 0
3 4 2 0 0 0 0
5 4 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 6 0 0 0
91 5 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 35 1 0 0 0 0
8 9 2 0 0 0 0
26 10 2 0 0 0 0
10 11 1 0 0 0 0
46 10 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
36 12 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 6 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 89 2 0 0 0 0
20 90 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
36 46 1 0 0 0 0
46 24 1 0 0 0 0
26 27 1 0 0 0 0
28 29 1 0 0 0 0
30 31 1 1 0 0 0
32 33 1 6 0 0 0
82 34 1 1 0 0 0
36 37 1 6 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
42 43 1 0 0 0 0
43 45 1 0 0 0 0
43 44 2 0 0 0 0
46 42 1 1 0 0 0
91 47 1 1 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
51 52 1 1 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
56 58 2 0 0 0 0
56 63 1 0 0 0 0
60 57 2 0 0 0 0
57 65 1 0 0 0 0
58 61 1 0 0 0 0
58 60 1 0 0 0 0
59 62 1 0 0 0 0
59 61 2 0 0 0 0
62 60 1 0 0 0 0
67 62 1 1 0 0 0
65 63 2 0 0 0 0
63 64 1 0 0 0 0
65 66 1 0 0 0 0
67 72 1 0 0 0 0
67 68 1 0 0 0 0
69 68 1 0 0 0 0
74 69 1 0 0 0 0
69 70 1 6 0 0 0
70 71 1 0 0 0 0
72 74 1 0 0 0 0
72 73 1 1 0 0 0
74 75 1 1 0 0 0
87 75 1 0 0 0 0
80 79 1 0 0 0 0
83 80 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 6 0 0 0
87 84 1 0 0 0 0
87 86 2 0 0 0 0
81 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
82 81 1 0 0 0 0
28 16 1 0 0 0 0
91 92 1 0 0 0 0
61 25 1 0 0 0 0
11 25 1 0 0 0 0
3 25 1 0 0 0 0
15 25 1 0 0 0 0
87 88 1 0 0 0 0
M CHG 1 25 2
M END
> <DATABASE_ID>
HMDB0006316
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)N4C=[N](C5=CC(C)=C(C)C=C45)[Co++]456N1C3=C(C)C1=[N]4C(=CC3=[N]5C(=C(C)C4=[N]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O
> <INCHI_IDENTIFIER>
InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+3/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1
> <INCHI_KEY>
NSLAUEAQDBERRV-DSRCUDDDSA-M
> <FORMULA>
C62H89CoN13O14P
> <MOLECULAR_WEIGHT>
1330.377
> <EXACT_MASS>
1329.571053
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
180
> <JCHEM_AVERAGE_POLARIZABILITY>
132.71622745760192
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(10S,12R,13S,17R,23R,24R,25R,30S,35S,36S,40S,41S,42R,46R)-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-15,46-dihydroxy-12-(hydroxymethyl)-5,6,17,23,28,31,31,36,38,41,42-undecamethyl-15,20-dioxo-11,14,16-trioxa-2lambda4,9,19,26,43lambda4,44lambda4,45lambda4-heptaaza-15lambda5-phospha-1-cobaltadodecacyclo[27.14.1.1^{1,34}.1^{2,9}.1^{10,13}.0^{1,26}.0^{3,8}.0^{23,27}.0^{25,42}.0^{32,44}.0^{39,43}.0^{37,45}]heptatetraconta-2(47),3,5,7,27,29(44),32,34(45),37,39(43)-decaene-1,1-bis(ylium)
> <ALOGPS_LOGP>
1.14
> <ALOGPS_LOGS>
-5.42
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_POLAR_SURFACE_AREA>
476.41
> <JCHEM_REFRACTIVITY>
349.57169999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.40e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(10S,12R,13S,17R,23R,24R,25R,30S,35S,36S,40S,41S,42R,46R)-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-15,46-dihydroxy-12-(hydroxymethyl)-5,6,17,23,28,31,31,36,38,41,42-undecamethyl-15,20-dioxo-11,14,16-trioxa-2lambda4,9,19,26,43lambda4,44lambda4,45lambda4-heptaaza-15lambda5-phospha-1-cobaltadodecacyclo[27.14.1.1^{1,34}.1^{2,9}.1^{10,13}.0^{1,26}.0^{3,8}.0^{23,27}.0^{25,42}.0^{32,44}.0^{39,43}.0^{37,45}]heptatetraconta-2(47),3,5,7,27,29(44),32,34(45),37,39(43)-decaene-1,1-bis(ylium)
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0006316 (Cob(II)alamin)HMDB0006316
RDKit 3D
Cob(II)alamin
180191 0 0 0 0 0 0 0 0999 V2000
1.5349 -8.8890 1.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8429 -8.2629 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5242 -7.6464 -0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9147 -6.7630 -1.3255 N 0 0 0 0 0 4 0 0 0 0 0 0
1.5021 -6.4373 -2.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8175 -5.9938 -3.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3274 -5.2707 -3.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9186 -4.7462 -2.4914 N 0 0 0 0 0 4 0 0 0 0 0 0
-1.7771 -3.8297 -2.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7604 -3.3098 -1.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4537 -2.0828 -2.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1590 -3.9394 -0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5318 -5.0271 -0.3620 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3360 -6.0290 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3816 -5.1468 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7445 -5.9267 1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7472 -5.3670 1.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4997 -5.2666 3.3172 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8802 -5.0260 1.5898 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2813 -3.7233 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6338 -3.4051 -0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0400 -2.5576 1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7638 -2.5316 2.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8233 -1.5755 3.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
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61142 1 0
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75159 1 0
75160 1 0
M CHG 5 4 1 8 1 45 1 54 2 55 1
M END
PDB for HMDB0006316 (Cob(II)alamin)HEADER PROTEIN 22-MAY-19 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 22-MAY-19 0 HETATM 1 C UNK 0 -1.190 -3.016 0.000 0.00 0.00 C+0 HETATM 2 N UNK 0 -1.399 -1.516 0.000 0.00 0.00 N+0 HETATM 3 N UNK 0 -1.399 1.653 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 -1.190 3.153 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.520 3.857 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.741 5.381 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.532 6.334 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.753 7.858 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 -3.183 8.429 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 1.500 3.153 0.000 0.00 0.00 C+0 HETATM 11 N UNK 0 1.732 1.653 0.000 0.00 0.00 N+0 HETATM 12 C UNK 0 3.270 1.375 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 4.043 0.068 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 3.270 -1.246 0.000 0.00 0.00 C+0 HETATM 15 N UNK 0 1.732 -1.516 0.000 0.00 0.00 N+0 HETATM 16 C UNK 0 1.500 -3.016 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 2.876 -3.727 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 3.104 -5.250 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 4.538 -5.814 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 4.766 -7.337 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 3.982 -2.645 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 5.173 -3.621 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 5.422 -2.102 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 4.278 4.495 0.000 0.00 0.00 C+0 HETATM 25 Co UNK 0 0.130 0.161 0.000 0.00 0.00 Co+2 HETATM 26 C UNK 0 0.186 3.918 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 0.186 5.458 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 0.186 -3.789 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 0.186 -5.329 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.914 -1.246 0.000 0.00 0.00 C+0 HETATM 31 H UNK 0 -4.402 -0.847 0.000 0.00 0.00 H+0 HETATM 32 C UNK 0 -2.914 1.421 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.402 1.023 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.520 -5.267 0.000 0.00 0.00 C+0 HETATM 35 N UNK 0 -0.544 8.812 0.000 0.00 0.00 N+0 HETATM 36 C UNK 0 3.982 2.774 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 5.315 3.544 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 6.649 2.774 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 7.983 3.544 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 7.983 5.084 0.000 0.00 0.00 O+0 HETATM 41 N UNK 0 9.316 2.774 0.000 0.00 0.00 N+0 HETATM 42 C UNK 0 2.876 5.397 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 4.210 6.166 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 4.210 7.707 0.000 0.00 0.00 O+0 HETATM 45 N UNK 0 5.544 5.397 0.000 0.00 0.00 N+0 HETATM 46 C UNK 0 2.876 3.857 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.959 2.004 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.293 2.774 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -6.293 4.314 0.000 0.00 0.00 O+0 HETATM 50 N UNK 0 -7.626 2.004 0.000 0.00 0.00 N+0 HETATM 51 C UNK 0 -3.625 -2.645 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.959 -3.415 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -6.293 -2.645 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 -6.293 -1.105 0.000 0.00 0.00 O+0 HETATM 55 N UNK 0 -7.626 -3.415 0.000 0.00 0.00 N+0 HETATM 56 C UNK 0 5.276 -12.563 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 2.785 -14.374 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 3.870 -11.937 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 1.854 -10.472 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 2.624 -12.842 0.000 0.00 0.00 C+0 HETATM 61 N UNK 0 3.394 -10.472 0.000 0.00 0.00 N+0 HETATM 62 N UNK 0 1.378 -11.937 0.000 0.00 0.00 N+0 HETATM 63 C UNK 0 5.437 -14.095 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 6.844 -14.721 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 4.192 -15.000 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 4.352 -16.532 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.087 -12.413 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 -0.563 -13.878 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 -2.102 -13.878 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.008 -15.123 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -2.381 -16.530 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -1.332 -11.508 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 -1.332 -9.968 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -2.579 -12.413 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 -4.043 -11.937 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 -3.854 -6.037 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -5.187 -6.807 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 -6.521 -6.037 0.000 0.00 0.00 O+0 HETATM 79 N UNK 0 -5.187 -8.347 0.000 0.00 0.00 N+0 HETATM 80 C UNK 0 -6.521 -9.117 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -3.854 -4.497 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -2.520 -3.727 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -6.521 -10.657 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 -5.187 -11.427 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 -7.855 -11.427 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 -6.728 -12.967 0.000 0.00 0.00 O+0 HETATM 87 P UNK 0 -5.187 -12.967 0.000 0.00 0.00 P+0 HETATM 88 O UNK 0 -4.418 -14.301 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 3.561 -8.296 0.000 0.00 0.00 O+0 HETATM 90 N UNK 0 6.199 -7.901 0.000 0.00 0.00 N+0 HETATM 91 C UNK 0 -3.625 2.774 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -4.024 4.262 0.000 0.00 0.00 C+0 CONECT 1 28 2 82 CONECT 2 1 30 25 CONECT 3 32 4 25 CONECT 4 3 5 26 CONECT 5 4 6 91 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 35 9 CONECT 9 8 CONECT 10 26 11 46 CONECT 11 10 12 25 CONECT 12 11 13 36 CONECT 13 12 14 CONECT 14 13 15 21 CONECT 15 14 16 25 CONECT 16 15 17 28 CONECT 17 16 18 21 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 89 90 CONECT 21 14 17 22 23 CONECT 22 21 CONECT 23 21 CONECT 24 46 CONECT 25 2 61 11 3 CONECT 25 15 CONECT 26 4 10 27 CONECT 27 26 CONECT 28 1 29 16 CONECT 29 28 CONECT 30 2 51 32 31 CONECT 31 30 CONECT 32 30 3 91 33 CONECT 33 32 CONECT 34 82 CONECT 35 8 CONECT 36 12 46 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 CONECT 42 43 46 CONECT 43 42 45 44 CONECT 44 43 CONECT 45 43 CONECT 46 10 36 24 42 CONECT 47 91 48 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 CONECT 51 30 82 52 CONECT 52 51 53 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 CONECT 56 58 63 CONECT 57 60 65 CONECT 58 56 61 60 CONECT 59 62 61 CONECT 60 57 58 62 CONECT 61 58 59 25 CONECT 62 59 60 67 CONECT 63 56 65 64 CONECT 64 63 CONECT 65 57 63 66 CONECT 66 65 CONECT 67 62 72 68 CONECT 68 67 69 CONECT 69 68 74 70 CONECT 70 69 71 CONECT 71 70 CONECT 72 67 74 73 CONECT 73 72 CONECT 74 69 72 75 CONECT 75 74 87 CONECT 76 81 77 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 80 77 CONECT 80 79 83 CONECT 81 76 82 CONECT 82 1 51 34 81 CONECT 83 80 84 85 CONECT 84 83 87 CONECT 85 83 CONECT 86 87 CONECT 87 75 84 86 88 CONECT 88 87 CONECT 89 20 CONECT 90 20 CONECT 91 32 5 47 92 CONECT 92 91 MASTER 0 0 0 0 0 0 0 0 92 0 206 0 END 3D PDB for HMDB0006316 (Cob(II)alamin)COMPND HMDB0006316 HETATM 1 C1 UNL 1 1.535 -8.889 1.518 1.00 0.00 C HETATM 2 C2 UNL 1 0.843 -8.263 0.389 1.00 0.00 C HETATM 3 C3 UNL 1 1.524 -7.646 -0.622 1.00 0.00 C HETATM 4 N1 UNL 1 0.915 -6.763 -1.325 1.00 0.00 N1+ HETATM 5 C4 UNL 1 1.502 -6.437 -2.400 1.00 0.00 C HETATM 6 C5 UNL 1 0.818 -5.994 -3.496 1.00 0.00 C HETATM 7 C6 UNL 1 -0.327 -5.271 -3.525 1.00 0.00 C HETATM 8 N2 UNL 1 -0.919 -4.746 -2.491 1.00 0.00 N1+ HETATM 9 C7 UNL 1 -1.777 -3.830 -2.795 1.00 0.00 C HETATM 10 C8 UNL 1 -2.760 -3.310 -1.901 1.00 0.00 C HETATM 11 C9 UNL 1 -3.454 -2.083 -2.306 1.00 0.00 C HETATM 12 C10 UNL 1 -3.159 -3.939 -0.742 1.00 0.00 C HETATM 13 N3 UNL 1 -2.532 -5.027 -0.362 1.00 0.00 N HETATM 14 C11 UNL 1 -3.336 -6.029 0.207 1.00 0.00 C HETATM 15 C12 UNL 1 -4.382 -5.147 0.956 1.00 0.00 C HETATM 16 C13 UNL 1 -5.745 -5.927 1.069 1.00 0.00 C HETATM 17 C14 UNL 1 -6.747 -5.367 2.000 1.00 0.00 C HETATM 18 N4 UNL 1 -6.500 -5.267 3.317 1.00 0.00 N HETATM 19 O1 UNL 1 -7.880 -5.026 1.590 1.00 0.00 O HETATM 20 C15 UNL 1 -4.281 -3.723 0.227 1.00 0.00 C HETATM 21 C16 UNL 1 -5.634 -3.405 -0.511 1.00 0.00 C HETATM 22 C17 UNL 1 -4.040 -2.558 1.289 1.00 0.00 C HETATM 23 C18 UNL 1 -2.764 -2.532 2.214 1.00 0.00 C HETATM 24 C19 UNL 1 -2.823 -1.575 3.368 1.00 0.00 C HETATM 25 O2 UNL 1 -3.689 -0.666 3.350 1.00 0.00 O HETATM 26 N5 UNL 1 -1.981 -1.699 4.458 1.00 0.00 N HETATM 27 C20 UNL 1 -2.122 -0.999 5.719 1.00 0.00 C HETATM 28 C21 UNL 1 -0.854 -0.262 6.277 1.00 0.00 C HETATM 29 C22 UNL 1 -1.256 0.812 7.332 1.00 0.00 C HETATM 30 O3 UNL 1 0.056 -1.236 6.857 1.00 0.00 O HETATM 31 P1 UNL 1 1.543 -0.791 7.281 1.00 0.00 P HETATM 32 O4 UNL 1 1.594 -0.481 8.712 1.00 0.00 O HETATM 33 O5 UNL 1 2.001 0.474 6.443 1.00 0.00 O HETATM 34 O6 UNL 1 2.594 -1.962 6.953 1.00 0.00 O HETATM 35 C23 UNL 1 2.202 -2.828 5.866 1.00 0.00 C HETATM 36 C24 UNL 1 3.262 -3.849 5.355 1.00 0.00 C HETATM 37 C25 UNL 1 3.296 -5.188 6.125 1.00 0.00 C HETATM 38 O7 UNL 1 4.407 -5.971 5.699 1.00 0.00 O HETATM 39 O8 UNL 1 2.989 -4.080 3.940 1.00 0.00 O HETATM 40 C26 UNL 1 1.795 -3.342 3.619 1.00 0.00 C HETATM 41 C27 UNL 1 1.940 -2.120 4.523 1.00 0.00 C HETATM 42 O9 UNL 1 3.071 -1.295 4.205 1.00 0.00 O HETATM 43 N6 UNL 1 1.426 -3.136 2.241 1.00 0.00 N HETATM 44 C28 UNL 1 1.136 -4.192 1.449 1.00 0.00 C HETATM 45 N7 UNL 1 0.480 -3.834 0.338 1.00 0.00 N1+ HETATM 46 C29 UNL 1 0.520 -2.493 0.351 1.00 0.00 C HETATM 47 C30 UNL 1 -0.027 -1.608 -0.582 1.00 0.00 C HETATM 48 C31 UNL 1 -0.035 -0.178 -0.369 1.00 0.00 C HETATM 49 C32 UNL 1 -0.664 0.837 -1.333 1.00 0.00 C HETATM 50 C33 UNL 1 0.574 0.292 0.837 1.00 0.00 C HETATM 51 C34 UNL 1 0.668 1.745 1.155 1.00 0.00 C HETATM 52 C35 UNL 1 1.097 -0.636 1.775 1.00 0.00 C HETATM 53 C36 UNL 1 1.080 -2.029 1.533 1.00 0.00 C HETATM 54 CO1 UNL 1 -0.524 -5.477 -0.592 1.00 0.00 CO2+ HETATM 55 N8 UNL 1 -1.195 -7.156 0.476 1.00 0.00 N1+ HETATM 56 C37 UNL 1 -0.546 -8.256 0.440 1.00 0.00 C HETATM 57 C38 UNL 1 -1.471 -9.370 0.255 1.00 0.00 C HETATM 58 C39 UNL 1 -1.124 -10.767 0.884 1.00 0.00 C HETATM 59 C40 UNL 1 0.060 -11.550 0.227 1.00 0.00 C HETATM 60 C41 UNL 1 -0.349 -12.705 -0.600 1.00 0.00 C HETATM 61 N9 UNL 1 -0.800 -12.533 -1.855 1.00 0.00 N HETATM 62 O10 UNL 1 -0.272 -13.872 -0.151 1.00 0.00 O HETATM 63 C42 UNL 1 -2.893 -8.743 0.613 1.00 0.00 C HETATM 64 C43 UNL 1 -3.618 -9.425 1.841 1.00 0.00 C HETATM 65 C44 UNL 1 -3.875 -8.930 -0.622 1.00 0.00 C HETATM 66 C45 UNL 1 -4.228 -10.305 -1.055 1.00 0.00 C HETATM 67 N10 UNL 1 -5.490 -10.769 -0.973 1.00 0.00 N HETATM 68 O11 UNL 1 -3.377 -11.066 -1.563 1.00 0.00 O HETATM 69 C46 UNL 1 -2.512 -7.206 0.935 1.00 0.00 C HETATM 70 C47 UNL 1 -2.309 -6.874 2.465 1.00 0.00 C HETATM 71 C48 UNL 1 -1.670 -3.594 -4.249 1.00 0.00 C HETATM 72 C49 UNL 1 -0.807 -2.336 -4.686 1.00 0.00 C HETATM 73 C50 UNL 1 0.662 -2.211 -4.162 1.00 0.00 C HETATM 74 C51 UNL 1 1.216 -0.841 -4.050 1.00 0.00 C HETATM 75 N11 UNL 1 2.392 -0.641 -3.425 1.00 0.00 N HETATM 76 O12 UNL 1 0.634 0.163 -4.520 1.00 0.00 O HETATM 77 C52 UNL 1 -1.123 -4.988 -4.717 1.00 0.00 C HETATM 78 C53 UNL 1 -2.269 -6.067 -4.808 1.00 0.00 C HETATM 79 C54 UNL 1 -0.387 -5.008 -6.102 1.00 0.00 C HETATM 80 C55 UNL 1 2.917 -6.727 -2.291 1.00 0.00 C HETATM 81 C56 UNL 1 3.758 -5.421 -2.047 1.00 0.00 C HETATM 82 C57 UNL 1 3.744 -4.354 -3.175 1.00 0.00 C HETATM 83 C58 UNL 1 4.365 -4.803 -4.439 1.00 0.00 C HETATM 84 N12 UNL 1 5.676 -5.107 -4.491 1.00 0.00 N HETATM 85 O13 UNL 1 3.690 -4.896 -5.489 1.00 0.00 O HETATM 86 C59 UNL 1 2.913 -7.805 -1.120 1.00 0.00 C HETATM 87 C60 UNL 1 4.004 -7.570 -0.015 1.00 0.00 C HETATM 88 C61 UNL 1 3.081 -9.258 -1.722 1.00 0.00 C HETATM 89 C62 UNL 1 4.407 -9.570 -2.313 1.00 0.00 C HETATM 90 N13 UNL 1 5.307 -10.334 -1.666 1.00 0.00 N HETATM 91 O14 UNL 1 4.724 -9.157 -3.450 1.00 0.00 O HETATM 92 H1 UNL 1 2.148 -8.140 2.020 1.00 0.00 H HETATM 93 H2 UNL 1 0.862 -9.263 2.289 1.00 0.00 H HETATM 94 H3 UNL 1 2.166 -9.718 1.209 1.00 0.00 H HETATM 95 H4 UNL 1 1.200 -6.286 -4.363 1.00 0.00 H HETATM 96 H5 UNL 1 -3.603 -1.403 -1.470 1.00 0.00 H HETATM 97 H6 UNL 1 -4.408 -2.337 -2.766 1.00 0.00 H HETATM 98 H7 UNL 1 -2.921 -1.493 -3.031 1.00 0.00 H HETATM 99 H8 UNL 1 -3.832 -6.419 -0.676 1.00 0.00 H HETATM 100 H9 UNL 1 -4.063 -5.020 1.984 1.00 0.00 H HETATM 101 H10 UNL 1 -5.549 -6.930 1.444 1.00 0.00 H HETATM 102 H11 UNL 1 -6.187 -6.055 0.078 1.00 0.00 H HETATM 103 H12 UNL 1 -5.647 -5.559 3.678 1.00 0.00 H HETATM 104 H13 UNL 1 -7.180 -4.908 3.910 1.00 0.00 H HETATM 105 H14 UNL 1 -5.667 -2.390 -0.894 1.00 0.00 H HETATM 106 H15 UNL 1 -6.477 -3.451 0.171 1.00 0.00 H HETATM 107 H16 UNL 1 -5.819 -4.097 -1.337 1.00 0.00 H HETATM 108 H17 UNL 1 -4.065 -1.593 0.776 1.00 0.00 H HETATM 109 H18 UNL 1 -4.910 -2.569 1.956 1.00 0.00 H HETATM 110 H19 UNL 1 -2.591 -3.518 2.637 1.00 0.00 H HETATM 111 H20 UNL 1 -1.901 -2.282 1.604 1.00 0.00 H HETATM 112 H21 UNL 1 -1.274 -2.361 4.401 1.00 0.00 H HETATM 113 H22 UNL 1 -2.940 -0.278 5.649 1.00 0.00 H HETATM 114 H23 UNL 1 -2.427 -1.744 6.457 1.00 0.00 H HETATM 115 H24 UNL 1 -0.387 0.247 5.429 1.00 0.00 H HETATM 116 H25 UNL 1 -0.386 1.384 7.659 1.00 0.00 H HETATM 117 H26 UNL 1 -1.704 0.339 8.206 1.00 0.00 H HETATM 118 H27 UNL 1 -1.970 1.518 6.908 1.00 0.00 H HETATM 119 H28 UNL 1 2.926 0.637 6.724 1.00 0.00 H HETATM 120 H29 UNL 1 1.311 -3.385 6.190 1.00 0.00 H HETATM 121 H30 UNL 1 4.253 -3.391 5.435 1.00 0.00 H HETATM 122 H31 UNL 1 3.396 -5.004 7.195 1.00 0.00 H HETATM 123 H32 UNL 1 2.377 -5.749 5.948 1.00 0.00 H HETATM 124 H33 UNL 1 4.272 -6.107 4.738 1.00 0.00 H HETATM 125 H34 UNL 1 0.944 -3.934 3.993 1.00 0.00 H HETATM 126 H35 UNL 1 1.019 -1.545 4.523 1.00 0.00 H HETATM 127 H36 UNL 1 3.036 -1.132 3.241 1.00 0.00 H HETATM 128 H37 UNL 1 1.299 -5.170 1.696 1.00 0.00 H HETATM 129 H38 UNL 1 -0.456 -1.972 -1.418 1.00 0.00 H HETATM 130 H39 UNL 1 0.095 1.501 -1.743 1.00 0.00 H HETATM 131 H40 UNL 1 -1.141 0.315 -2.163 1.00 0.00 H HETATM 132 H41 UNL 1 -1.432 1.425 -0.829 1.00 0.00 H HETATM 133 H42 UNL 1 1.188 2.265 0.348 1.00 0.00 H HETATM 134 H43 UNL 1 1.220 1.945 2.076 1.00 0.00 H HETATM 135 H44 UNL 1 -0.333 2.169 1.269 1.00 0.00 H HETATM 136 H45 UNL 1 1.468 -0.271 2.641 1.00 0.00 H HETATM 137 H46 UNL 1 -1.419 -9.541 -0.826 1.00 0.00 H HETATM 138 H47 UNL 1 -0.923 -10.634 1.948 1.00 0.00 H HETATM 139 H48 UNL 1 -2.008 -11.406 0.830 1.00 0.00 H HETATM 140 H49 UNL 1 0.720 -11.912 1.020 1.00 0.00 H HETATM 141 H50 UNL 1 0.660 -10.899 -0.408 1.00 0.00 H HETATM 142 H51 UNL 1 -1.060 -13.302 -2.389 1.00 0.00 H HETATM 143 H52 UNL 1 -0.866 -11.639 -2.231 1.00 0.00 H HETATM 144 H53 UNL 1 -3.969 -10.432 1.617 1.00 0.00 H HETATM 145 H54 UNL 1 -4.494 -8.851 2.143 1.00 0.00 H HETATM 146 H55 UNL 1 -2.961 -9.511 2.705 1.00 0.00 H HETATM 147 H56 UNL 1 -4.814 -8.420 -0.398 1.00 0.00 H HETATM 148 H57 UNL 1 -3.445 -8.449 -1.504 1.00 0.00 H HETATM 149 H58 UNL 1 -6.194 -10.212 -0.603 1.00 0.00 H HETATM 150 H59 UNL 1 -5.699 -11.662 -1.291 1.00 0.00 H HETATM 151 H60 UNL 1 -1.624 -7.576 2.948 1.00 0.00 H HETATM 152 H61 UNL 1 -1.884 -5.877 2.600 1.00 0.00 H HETATM 153 H62 UNL 1 -3.254 -6.915 3.009 1.00 0.00 H HETATM 154 H63 UNL 1 -2.671 -3.458 -4.672 1.00 0.00 H HETATM 155 H64 UNL 1 -0.774 -2.306 -5.777 1.00 0.00 H HETATM 156 H65 UNL 1 -1.337 -1.429 -4.417 1.00 0.00 H HETATM 157 H66 UNL 1 0.739 -2.670 -3.182 1.00 0.00 H HETATM 158 H67 UNL 1 1.330 -2.758 -4.826 1.00 0.00 H HETATM 159 H68 UNL 1 2.754 0.254 -3.344 1.00 0.00 H HETATM 160 H69 UNL 1 2.877 -1.393 -3.050 1.00 0.00 H HETATM 161 H70 UNL 1 -2.936 -5.856 -5.647 1.00 0.00 H HETATM 162 H71 UNL 1 -1.847 -7.066 -4.953 1.00 0.00 H HETATM 163 H72 UNL 1 -2.883 -6.100 -3.904 1.00 0.00 H HETATM 164 H73 UNL 1 -1.034 -4.596 -6.879 1.00 0.00 H HETATM 165 H74 UNL 1 -0.122 -6.027 -6.395 1.00 0.00 H HETATM 166 H75 UNL 1 0.535 -4.437 -6.085 1.00 0.00 H HETATM 167 H76 UNL 1 3.254 -7.159 -3.233 1.00 0.00 H HETATM 168 H77 UNL 1 4.803 -5.695 -1.893 1.00 0.00 H HETATM 169 H78 UNL 1 3.411 -4.936 -1.131 1.00 0.00 H HETATM 170 H79 UNL 1 4.283 -3.468 -2.831 1.00 0.00 H HETATM 171 H80 UNL 1 2.720 -4.043 -3.353 1.00 0.00 H HETATM 172 H81 UNL 1 6.079 -5.395 -5.326 1.00 0.00 H HETATM 173 H82 UNL 1 6.223 -5.036 -3.693 1.00 0.00 H HETATM 174 H83 UNL 1 4.992 -7.455 -0.460 1.00 0.00 H HETATM 175 H84 UNL 1 4.083 -8.419 0.661 1.00 0.00 H HETATM 176 H85 UNL 1 3.784 -6.680 0.579 1.00 0.00 H HETATM 177 H86 UNL 1 2.899 -9.997 -0.941 1.00 0.00 H HETATM 178 H87 UNL 1 2.322 -9.433 -2.491 1.00 0.00 H HETATM 179 H88 UNL 1 5.102 -10.685 -0.787 1.00 0.00 H HETATM 180 H89 UNL 1 6.162 -10.539 -2.079 1.00 0.00 H CONECT 1 2 92 93 94 CONECT 2 3 3 56 CONECT 3 4 86 CONECT 4 5 5 54 CONECT 5 6 80 CONECT 6 7 7 95 CONECT 7 8 77 CONECT 8 9 9 54 CONECT 9 10 71 CONECT 10 11 12 12 CONECT 11 96 97 98 CONECT 12 13 20 CONECT 13 14 54 CONECT 14 15 69 99 CONECT 15 16 20 100 CONECT 16 17 101 102 CONECT 17 18 19 19 CONECT 18 103 104 CONECT 20 21 22 CONECT 21 105 106 107 CONECT 22 23 108 109 CONECT 23 24 110 111 CONECT 24 25 25 26 CONECT 26 27 112 CONECT 27 28 113 114 CONECT 28 29 30 115 CONECT 29 116 117 118 CONECT 30 31 CONECT 31 32 32 33 34 CONECT 33 119 CONECT 34 35 CONECT 35 36 41 120 CONECT 36 37 39 121 CONECT 37 38 122 123 CONECT 38 124 CONECT 39 40 CONECT 40 41 43 125 CONECT 41 42 126 CONECT 42 127 CONECT 43 44 53 CONECT 44 45 45 128 CONECT 45 46 54 CONECT 46 47 47 53 CONECT 47 48 129 CONECT 48 49 50 50 CONECT 49 130 131 132 CONECT 50 51 52 CONECT 51 133 134 135 CONECT 52 53 53 136 CONECT 54 55 CONECT 55 56 56 69 CONECT 56 57 CONECT 57 58 63 137 CONECT 58 59 138 139 CONECT 59 60 140 141 CONECT 60 61 62 62 CONECT 61 142 143 CONECT 63 64 65 69 CONECT 64 144 145 146 CONECT 65 66 147 148 CONECT 66 67 68 68 CONECT 67 149 150 CONECT 69 70 CONECT 70 151 152 153 CONECT 71 72 77 154 CONECT 72 73 155 156 CONECT 73 74 157 158 CONECT 74 75 76 76 CONECT 75 159 160 CONECT 77 78 79 CONECT 78 161 162 163 CONECT 79 164 165 166 CONECT 80 81 86 167 CONECT 81 82 168 169 CONECT 82 83 170 171 CONECT 83 84 85 85 CONECT 84 172 173 CONECT 86 87 88 CONECT 87 174 175 176 CONECT 88 89 177 178 CONECT 89 90 91 91 CONECT 90 179 180 END SMILES for HMDB0006316 (Cob(II)alamin)[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)N4C=[N](C5=CC(C)=C(C)C=C45)[Co++]456N1C3=C(C)C1=[N]4C(=CC3=[N]5C(=C(C)C4=[N]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O INCHI for HMDB0006316 (Cob(II)alamin)InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+3/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1 3D Structure for HMDB0006316 (Cob(II)alamin) | |||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C62H89CoN13O14P | |||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1330.377 | |||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1329.571053 | |||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (10S,12R,13S,17R,23R,24R,25R,30S,35S,36S,40S,41S,42R,46R)-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-15,46-dihydroxy-12-(hydroxymethyl)-5,6,17,23,28,31,31,36,38,41,42-undecamethyl-15,20-dioxo-11,14,16-trioxa-2lambda4,9,19,26,43lambda4,44lambda4,45lambda4-heptaaza-15lambda5-phospha-1-cobaltadodecacyclo[27.14.1.1^{1,34}.1^{2,9}.1^{10,13}.0^{1,26}.0^{3,8}.0^{23,27}.0^{25,42}.0^{32,44}.0^{39,43}.0^{37,45}]heptatetraconta-2(47),3,5,7,27,29(44),32,34(45),37,39(43)-decaene-1,1-bis(ylium) | |||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (10S,12R,13S,17R,23R,24R,25R,30S,35S,36S,40S,41S,42R,46R)-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-15,46-dihydroxy-12-(hydroxymethyl)-5,6,17,23,28,31,31,36,38,41,42-undecamethyl-15,20-dioxo-11,14,16-trioxa-2lambda4,9,19,26,43lambda4,44lambda4,45lambda4-heptaaza-15lambda5-phospha-1-cobaltadodecacyclo[27.14.1.1^{1,34}.1^{2,9}.1^{10,13}.0^{1,26}.0^{3,8}.0^{23,27}.0^{25,42}.0^{32,44}.0^{39,43}.0^{37,45}]heptatetraconta-2(47),3,5,7,27,29(44),32,34(45),37,39(43)-decaene-1,1-bis(ylium) | |||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 14463-33-3 | |||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)N4C=[N](C5=CC(C)=C(C)C=C45)[Co++]456N1C3=C(C)C1=[N]4C(=CC3=[N]5C(=C(C)C4=[N]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O | |||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+3/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1 | |||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NSLAUEAQDBERRV-DSRCUDDDSA-M | |||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cobalamin derivatives. These are organic compounds containing a corrin ring, a cobalt atom, an a nucleotide moiety. Cobalamin Derivatives are actually derived from vitamin B12. | |||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organoheterocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||
| Class | Tetrapyrroles and derivatives | |||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Corrinoids | |||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cobalamin derivatives | |||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | 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 | FDB023883 | |||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | C00541 | |||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | CPD-1829 | |||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | 35292 | |||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 16304 | |||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | CBL2 | |||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Kraeutler, Bernhard; Keller, Walter; Kratky, Christoph. Coenzyme B12 chemistry: the crystal and molecular structure of cob(II)alamin. Journal of the American Chemical Society (1989), 111(24), 8936-8. | |||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| General References |
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Enzymes
- General function:
- Involved in cobalamin binding
- Specific function:
- Catalyzes the transfer of a methyl group from methyl-cobalamin to homocysteine, yielding enzyme-bound cob(I)alamin and methionine. Subsequently, remethylates the cofactor using methyltetrahydrofolate (By similarity).
- Gene Name:
- MTR
- Uniprot ID:
- Q99707
- Molecular weight:
- 140525.91
- General function:
- Involved in oxidoreductase activity
- Specific function:
- Involved in the reductive regeneration of cob(I)alamin cofactor required for the maintenance of methionine synthase in a functional state.
- Gene Name:
- MTRR
- Uniprot ID:
- Q9UBK8
- Molecular weight:
- 77672.995
- General function:
- Involved in histone-arginine N-methyltransferase activity
- Specific function:
- Arginine methyltransferase that can both catalyze the formation of omega-N monomethylarginine (MMA) and symmetrical dimethylarginine (sDMA), with a preference for the formation of MMA. Specifically mediates the symmetrical dimethylation of arginine residues in the small nuclear ribonucleoproteins Sm D1 (SNRPD1) and Sm D3 (SNRPD3); such methylation being required for the assembly and biogenesis of snRNP core particles. Methylates SUPT5H. Mono- and dimethylates arginine residues of myelin basic protein (MBP) in vitro. Plays a role in the assembly of snRNP core particles. May play a role in cytokine-activated transduction pathways. Negatively regulates cyclin E1 promoter activity and cellular proliferation. May regulate the SUPT5H transcriptional elongation properties. May be part of a pathway that is connected to a chloride current, possibly through cytoskeletal rearrangement. Methylates histone H2A and H4 'Arg-3' during germ cell development. Methylates histone H3 'Arg-8', which may repress transcription. Methylates the Piwi proteins (PIWIL1, PIWIL2 and PIWIL4), methylation of Piwi proteins being required for the interaction with Tudor domain-containing proteins and subsequent localization to the meiotic nuage. Methylates RPS10. Attenuates EGF signaling through the MAPK1/MAPK3 pathway acting at 2 levels. First, monomethylates EGFR; this enhances EGFR 'Tyr-1197' phosphorylation and PTPN6 recruitment, eventually leading to reduced SOS1 phosphorylation. Second, methylates RAF1 and probably BRAF, hence destabilizing these 2 signaling proteins and reducing their catalytic activity. Required for induction of E-selectin and VCAM-1, on the endothelial cells surface at sites of inflammation. Methylates HOXA9. Methylates and regulates SRGAP2 which is involved in cell migration and differentiation.
- Gene Name:
- PRMT5
- Uniprot ID:
- O14744
- Molecular weight:
- 71319.755