Showing metabocard for Aquacobalamin (HMDB0003458)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2006-08-12 21:24:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-14 15:43:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0003458 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Aquacobalamin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Aquacobalamin is one of the major forms of vitamin B(12) isolated from mammalian cells. Aquacobalamin and the thiolate forms of glutathione are the precursors of glutathionylcobalamin (GSCbl, a precursor to the formation of the two coenzyme forms of vitamin B(12), adenosylcobalamin and methylcobalamin) in mammalian cells. Under biological conditions the formation of GSCbl from aquacobalamin and glutathione is essentially irreversible; upon entering cells, any free (protein-unbound) aquacobalamin could be rapidly and irreversibly converted to GSCbl. (PMID: 15476387 ). Aquacobalamin is reduced to cob(II)alamin by Methionine synthase reductse (MSR) in the presence of NADPH, and this reduction leads to stimulation of the conversion of apomethionine synthase and aquacobalamin to methionine synthase holoenzyme. MSR serves as a special chaperone for human methionine synthase and as an aquacobalamin reductase, rather than acting solely in the reductive activation of methionine synthase. (PMID: 16769880 ). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0003458 (Aquacobalamin)
Mrv1652305161822362D
111122 0 0 0 0 999 V2000
6.5150 -0.2136 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
6.1752 0.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7998 1.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6865 2.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5466 1.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2935 1.8353 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
8.7745 1.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2397 0.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7202 -0.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1100 -1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8347 -1.6204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3952 -1.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4246 0.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5661 0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7908 0.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0992 -0.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8911 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5814 -0.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3638 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7402 0.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5122 0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0626 -0.1510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3984 -0.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1007 -1.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4248 -2.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8236 -1.5970 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
7.1477 -2.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2794 -1.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9397 -0.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2445 -0.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3900 0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2543 1.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5786 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0278 1.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9687 2.3076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2047 1.5436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5346 -0.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0802 -1.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3968 -2.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6283 -1.7860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3333 -2.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3313 -2.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1322 -3.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5117 -2.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1206 -2.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3915 -3.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4739 -4.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9991 -5.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8169 -5.2329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7985 -5.9661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4842 -0.2846 0.0000 Co 0 7 0 0 0 0 0 0 0 0 0 0
10.9444 0.5132 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11.6126 1.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1907 1.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8404 2.6943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4893 3.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8452 3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6230 4.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9332 5.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3002 5.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7247 6.5320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0445 6.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1484 4.9728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0673 4.0065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0620 2.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7019 1.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7221 2.5923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2341 3.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2156 4.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7710 4.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9117 4.4918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2998 -1.6597 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
19.5146 -1.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1749 -1.0465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.3965 -0.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8213 -1.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1260 -1.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2716 -0.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2057 0.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4051 1.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0568 -0.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4108 -1.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7589 -0.9563 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
15.3071 -0.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0436 -1.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3918 -0.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0899 -0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6766 -1.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0247 -0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.3094 -1.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4330 -1.9070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6576 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9424 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2905 -0.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3108 -1.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2711 0.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7568 1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2379 1.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6347 2.3701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6611 2.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1175 -0.3012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8071 -2.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7501 -0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7307 0.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4065 0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1018 0.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1212 -0.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4454 -0.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8157 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4597 1.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4010 -2.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
5 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
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24 25 1 0 0 0 0
25 26 2 0 0 0 0
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27 28 2 0 0 0 0
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29 30 1 0 0 0 0
30 31 1 0 0 0 0
2 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
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37 38 1 0 0 0 0
38 39 1 0 0 0 0
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39 41 2 0 0 0 0
27 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
42 45 1 0 0 0 0
25 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
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48 50 2 0 0 0 0
26 51 1 0 0 0 0
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6 51 1 0 0 0 0
22 51 1 0 0 0 0
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65 66 2 0 0 0 0
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92 93 1 0 0 0 0
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23 94 1 0 0 0 0
94 95 1 0 0 0 0
94 96 1 0 0 0 0
21 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
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98100 2 0 0 0 0
83101 2 0 0 0 0
76102 1 0 0 0 0
74103 1 0 0 0 0
103104 2 0 0 0 0
104105 1 0 0 0 0
105106 2 0 0 0 0
106107 1 0 0 0 0
107108 2 0 0 0 0
72108 1 0 0 0 0
103108 1 0 0 0 0
106109 1 0 0 0 0
105110 1 0 0 0 0
24111 1 0 0 0 0
M CHG 5 1 1 6 1 26 1 51 -3 72 1
M END
3D MOL for HMDB0003458 (Aquacobalamin)HMDB0003458
RDKit 3D
Aquacobalamin
216227 0 0 0 0 0 0 0 0999 V2000
10.9711 -2.8341 -2.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9928 -2.9785 -1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3504 -1.9084 -0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3118 -2.1115 -0.0562 N 0 0 0 0 0 4 0 0 0 0 0 0
8.1251 -1.1376 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5984 -1.2635 1.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8124 -2.2435 2.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3321 -3.2191 1.7697 N 0 0 0 0 0 4 0 0 0 0 0 0
5.6394 -4.0125 2.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8631 -5.0624 2.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5021 -5.1930 2.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3929 -5.9466 1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4266 -5.5466 0.4421 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4130 -6.5287 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5651 -7.8575 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8167 -8.9602 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6737 -10.3904 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3969 -10.9612 0.7286 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9468 -11.1281 -0.9610 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0777 -7.3474 0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2251 -7.2738 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2515 -8.1763 1.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2818 -9.7380 1.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5912 -10.6366 0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9464 -11.8409 0.9869 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5363 -10.2679 0.1905 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6690 -11.1572 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0319 -11.4579 -2.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3898 -12.7957 -2.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5857 -10.4950 -3.0676 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3123 -9.0789 -3.0013 P 0 0 0 0 0 5 0 0 0 0 0 0
3.7664 -9.2752 -2.9347 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7195 -8.3789 -1.7078 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0004 -8.0713 -4.2084 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5660 -6.7379 -3.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5014 -5.6234 -3.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6736 -5.5590 -2.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3469 -4.5408 -2.4884 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2251 -4.3967 -4.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4058 -4.6777 -4.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4569 -6.2118 -5.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9082 -6.5717 -6.3834 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5846 -4.1629 -4.2028 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8784 -4.2054 -2.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0556 -3.6215 -2.5391 N 0 0 0 0 0 4 0 0 0 0 0 0
6.5056 -3.1949 -3.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6774 -2.4918 -4.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9813 -2.1453 -5.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2381 -1.4125 -5.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0730 -2.5061 -6.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3290 -2.1748 -7.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8884 -3.2022 -6.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6238 -3.5304 -4.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7451 -3.5565 -0.3714 Co 0 0 0 0 0 6 0 0 0 0 0 0
4.9645 -1.6232 -0.4728 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3428 -2.4368 -0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2191 -1.6412 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3562 -0.2185 0.0823 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6672 0.7332 0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8875 0.4081 1.7076 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8276 2.1676 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6191 2.4926 -1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5675 4.0197 -1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2853 4.6060 -0.9283 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7492 4.3105 -2.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9322 3.8981 -3.6530 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8092 5.0445 -3.2184 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8535 -1.9962 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5846 -1.8586 -1.4456 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1242 -2.3436 0.6584 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5070 -2.4592 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3117 -2.9409 1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9719 -4.0001 1.3538 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3824 -2.2317 2.5935 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5430 -4.7538 -0.8549 N 0 0 0 0 0 4 0 0 0 0 0 0
9.7376 -4.3066 -1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7530 -5.3578 -0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8415 -5.1231 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1196 -4.3027 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2413 -4.5444 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1530 -4.2038 2.1484 N 0 0 0 0 0 0 0 0 0 0 0 0
15.2988 -5.0881 0.4569 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9225 -6.7110 -0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1631 -7.5361 0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3736 -7.6797 -1.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7804 -8.1643 -1.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0687 -9.4539 -1.6913 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7372 -7.4005 -2.2179 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4081 -6.1655 -0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7368 -6.3899 -2.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8313 -3.7460 3.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7686 -4.7923 4.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2855 -6.2678 4.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0191 -7.1459 5.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3191 -7.4355 5.4172 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4332 -7.6705 6.5819 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3666 -2.2722 3.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2032 -1.2382 4.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6297 0.1088 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4561 1.0169 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4308 1.5556 0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0282 2.4664 1.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5939 3.6283 1.3449 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0138 2.1802 2.9399 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7054 -0.4565 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6170 0.3024 -2.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1621 -0.2316 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4045 -0.6851 1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7642 0.1826 2.1403 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2723 -1.8857 1.5010 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6693 -3.4501 -3.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.9670 -3.1312 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8527 -0.5405 2.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4487 -5.9229 3.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8144 -5.4857 1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1216 -4.2448 2.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9711 -6.3701 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9229 -8.2957 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2417 -8.7476 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8582 -8.9115 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9819 -10.4228 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3330 -11.9164 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7644 -6.8289 -1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9787 -8.2866 -0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3025 -6.7099 -0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1980 -7.8855 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6172 -7.8622 2.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8044 -9.9894 2.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3168 -10.0478 2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3095 -9.3244 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6690 -10.7197 -0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5959 -12.0998 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1136 -11.6160 -2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6439 -13.0038 -3.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7576 -13.6256 -1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3022 -12.7437 -2.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7501 -8.3476 -1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1696 -6.6413 -3.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7942 -5.7420 -4.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3607 -5.4347 -1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1423 -6.5015 -2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7734 -4.7296 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2648 -4.1717 -5.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4747 -6.6090 -5.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4673 -6.1202 -7.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2631 -4.6299 -2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2973 -2.2320 -3.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.5375 -2.5293 -8.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0757 -2.5464 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3104 -1.8673 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9619 0.0896 -0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8296 2.4759 0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1174 2.7472 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4456 2.0428 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6929 2.0302 -1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3678 4.5183 -0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3326 5.6129 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2251 4.4926 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9127 5.2642 -4.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1258 -2.4549 1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9423 -2.5525 3.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.2499 -6.0930 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.4525 -4.5736 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9001 -3.2359 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3484 -3.7828 2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8959 -4.3833 2.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1063 -6.8991 1.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.9903 -9.7640 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7753 -7.4211 -2.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.6912 -6.1117 -2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8745 -3.7596 4.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7650 -4.7682 4.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8644 -4.4869 5.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2235 -6.2911 4.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4198 -6.6889 3.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7975 -7.0582 4.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7789 -8.0287 6.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3987 -2.5057 4.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1375 -2.1614 5.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7544 -0.8793 4.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3927 -1.4172 3.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7924 -1.3162 5.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5554 -0.2139 3.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1187 0.6891 1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9050 0.4745 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8744 1.9018 -0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6541 2.1092 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9276 0.7278 1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6132 3.8793 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9852 4.2173 2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7022 0.0467 -2.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.9039 -0.7223 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8675 1.1257 1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9199 -0.1344 3.0442 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
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24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
31 34 1 0
34 35 1 0
35 36 1 0
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57 68 1 0
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68 70 1 0
70 71 1 0
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72 74 1 0
54 75 1 0
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76 77 1 0
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85 86 1 0
86 87 1 0
86 88 2 0
83 89 1 0
89 90 1 0
9 91 1 0
91 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
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91 97 1 0
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5100 1 0
100101 1 0
101102 1 0
102103 1 0
103104 1 0
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100106 1 0
106107 1 0
106108 1 0
108109 1 0
109110 1 0
109111 2 0
76 2 1 0
106 3 1 0
54 4 1 0
89 75 1 0
97 7 1 0
54 8 1 0
20 12 1 0
41 35 1 0
53 43 1 0
54 13 1 0
89 14 1 0
53 46 1 0
1112 1 0
1113 1 0
1114 1 0
6115 1 0
11116 1 0
11117 1 0
11118 1 0
14119 1 0
15120 1 0
16121 1 0
16122 1 0
18123 1 0
18124 1 0
21125 1 0
21126 1 0
21127 1 0
22128 1 0
22129 1 0
23130 1 0
23131 1 0
26132 1 0
27133 1 0
27134 1 0
28135 1 0
29136 1 0
29137 1 0
29138 1 0
33139 1 0
35140 1 0
36141 1 0
37142 1 0
37143 1 0
38144 1 0
40145 1 0
41146 1 0
42147 1 0
44148 1 0
47149 1 0
49150 1 0
49151 1 0
49152 1 0
51153 1 0
51154 1 0
51155 1 0
52156 1 0
56157 1 0
56158 1 0
57159 1 0
58160 1 0
61161 1 0
61162 1 0
62163 1 0
62164 1 0
63165 1 0
64166 1 0
64167 1 0
67168 1 0
70169 1 0
71170 1 0
71171 1 0
74172 1 0
77173 1 0
78174 1 0
78175 1 0
79176 1 0
79177 1 0
81178 1 0
81179 1 0
84180 1 0
84181 1 0
84182 1 0
85183 1 0
85184 1 0
87185 1 0
87186 1 0
90187 1 0
90188 1 0
90189 1 0
91190 1 0
92191 1 0
92192 1 0
93193 1 0
93194 1 0
95195 1 0
95196 1 0
98197 1 0
98198 1 0
98199 1 0
99200 1 0
99201 1 0
99202 1 0
100203 1 0
101204 1 0
101205 1 0
102206 1 0
102207 1 0
104208 1 0
104209 1 0
107210 1 0
107211 1 0
107212 1 0
108213 1 0
108214 1 0
110215 1 0
110216 1 0
M CHG 5 4 1 8 1 45 1 54 -3 75 1
M END
3D SDF for HMDB0003458 (Aquacobalamin)
Mrv1652305161822362D
111122 0 0 0 0 999 V2000
6.5150 -0.2136 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
6.1752 0.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7998 1.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6865 2.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5466 1.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2935 1.8353 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
8.7745 1.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2397 0.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7202 -0.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1100 -1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8347 -1.6204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3952 -1.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4246 0.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5661 0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7908 0.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0992 -0.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8911 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5814 -0.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3638 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7402 0.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5122 0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0626 -0.1510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3984 -0.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1007 -1.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4248 -2.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8236 -1.5970 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
7.1477 -2.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2794 -1.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9397 -0.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2445 -0.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3900 0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2543 1.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5786 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0278 1.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9687 2.3076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2047 1.5436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5346 -0.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0802 -1.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3968 -2.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6283 -1.7860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3333 -2.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3313 -2.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1322 -3.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5117 -2.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1206 -2.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3915 -3.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4739 -4.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9991 -5.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8169 -5.2329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7985 -5.9661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4842 -0.2846 0.0000 Co 0 7 0 0 0 0 0 0 0 0 0 0
10.9444 0.5132 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11.6126 1.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1907 1.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8404 2.6943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4893 3.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8452 3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6230 4.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9332 5.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3002 5.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7247 6.5320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0445 6.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1484 4.9728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0673 4.0065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0620 2.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7019 1.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7221 2.5923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2341 3.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2156 4.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7710 4.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9117 4.4918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2998 -1.6597 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
19.5146 -1.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1749 -1.0465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.3965 -0.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8213 -1.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1260 -1.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2716 -0.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2057 0.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4051 1.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0568 -0.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4108 -1.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7589 -0.9563 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
15.3071 -0.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0436 -1.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3918 -0.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0899 -0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6766 -1.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0247 -0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.3094 -1.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4330 -1.9070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6576 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9424 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2905 -0.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3108 -1.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2711 0.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7568 1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2379 1.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6347 2.3701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6611 2.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1175 -0.3012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8071 -2.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7501 -0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7307 0.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4065 0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1018 0.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1212 -0.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4454 -0.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8157 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4597 1.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4010 -2.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
5 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
1 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
2 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
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30 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
27 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
42 45 1 0 0 0 0
25 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 2 0 0 0 0
26 51 1 0 0 0 0
1 51 1 0 0 0 0
6 51 1 0 0 0 0
22 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
59 63 1 0 0 0 0
56 64 2 0 0 0 0
54 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 2 0 0 0 0
51 72 1 0 0 0 0
72 73 2 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
78 81 1 0 0 0 0
75 81 1 0 0 0 0
77 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
90 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
23 94 1 0 0 0 0
94 95 1 0 0 0 0
94 96 1 0 0 0 0
21 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
98100 2 0 0 0 0
83101 2 0 0 0 0
76102 1 0 0 0 0
74103 1 0 0 0 0
103104 2 0 0 0 0
104105 1 0 0 0 0
105106 2 0 0 0 0
106107 1 0 0 0 0
107108 2 0 0 0 0
72108 1 0 0 0 0
103108 1 0 0 0 0
106109 1 0 0 0 0
105110 1 0 0 0 0
24111 1 0 0 0 0
M CHG 5 1 1 6 1 26 1 51 -3 72 1
M END
> <DATABASE_ID>
HMDB0003458
> <DATABASE_NAME>
hmdb
> <SMILES>
[N+]12=C3C(C(C)(C1=C(C1=[N+]4C(C(CC(N)=O)(C)C1CCC(N)=O)(C)C1N5C6=C(C7=[N+](C(=C3)C(C)(C)C7CCC(N)=O)[Co-3]245(SCC(NC(CCC(C(=O)O)N)=O)C(=O)NCC(O)=O)[N+]2=CN(C3C(C(C(CO)O3)OP(O)(OC(C)CNC(=O)CCC6(C)C1CC(N)=O)=O)O)C1=CC(=C(C=C21)C)C)C)C)CC(N)=O)CCC(N)=O
> <INCHI_IDENTIFIER>
InChI=1S/C62H90N13O14P.C10H17N3O6S.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;11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;/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);5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);/q;;+3/p-2
> <INCHI_KEY>
NZRCMFDUKLMQKD-UHFFFAOYSA-L
> <FORMULA>
C72H105CoN16O20PS
> <MOLECULAR_WEIGHT>
1636.69
> <EXACT_MASS>
1635.647583
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
216
> <JCHEM_AVERAGE_POLARIZABILITY>
160.08987913665933
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-{[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-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-2lambda5,9,19,26,43lambda5,44lambda5,45lambda5-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-2,43,44,45-tetrakis(ylium)-1,1,1-triuide
> <JCHEM_LOGP>
-18.714076113770645
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
1.9455671751581294
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2697123269685853
> <JCHEM_PKA_STRONGEST_BASIC>
9.311391409514696
> <JCHEM_POLAR_SURFACE_AREA>
572.9900000000001
> <JCHEM_REFRACTIVITY>
406.9171999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
1-{[2-(4-amino-4-carboxybutanamido)-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-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-2lambda5,9,19,26,43lambda5,44lambda5,45lambda5-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-2,43,44,45-tetrakis(ylium)-1,1,1-triuide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0003458 (Aquacobalamin)HMDB0003458
RDKit 3D
Aquacobalamin
216227 0 0 0 0 0 0 0 0999 V2000
10.9711 -2.8341 -2.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9928 -2.9785 -1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3504 -1.9084 -0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3118 -2.1115 -0.0562 N 0 0 0 0 0 4 0 0 0 0 0 0
8.1251 -1.1376 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5984 -1.2635 1.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8124 -2.2435 2.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3321 -3.2191 1.7697 N 0 0 0 0 0 4 0 0 0 0 0 0
5.6394 -4.0125 2.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8631 -5.0624 2.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5021 -5.1930 2.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3929 -5.9466 1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4266 -5.5466 0.4421 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4130 -6.5287 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5651 -7.8575 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8167 -8.9602 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6737 -10.3904 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3969 -10.9612 0.7286 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9468 -11.1281 -0.9610 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0777 -7.3474 0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2251 -7.2738 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2515 -8.1763 1.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2818 -9.7380 1.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5912 -10.6366 0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9464 -11.8409 0.9869 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5363 -10.2679 0.1905 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6690 -11.1572 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0319 -11.4579 -2.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3898 -12.7957 -2.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5857 -10.4950 -3.0676 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3123 -9.0789 -3.0013 P 0 0 0 0 0 5 0 0 0 0 0 0
3.7664 -9.2752 -2.9347 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7195 -8.3789 -1.7078 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0004 -8.0713 -4.2084 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5660 -6.7379 -3.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5014 -5.6234 -3.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6736 -5.5590 -2.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3469 -4.5408 -2.4884 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2251 -4.3967 -4.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4058 -4.6777 -4.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4569 -6.2118 -5.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9082 -6.5717 -6.3834 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5846 -4.1629 -4.2028 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8784 -4.2054 -2.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0556 -3.6215 -2.5391 N 0 0 0 0 0 4 0 0 0 0 0 0
6.5056 -3.1949 -3.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6774 -2.4918 -4.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9813 -2.1453 -5.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2381 -1.4125 -5.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0730 -2.5061 -6.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3290 -2.1748 -7.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8884 -3.2022 -6.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6238 -3.5304 -4.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7451 -3.5565 -0.3714 Co 0 0 0 0 0 6 0 0 0 0 0 0
4.9645 -1.6232 -0.4728 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3428 -2.4368 -0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2191 -1.6412 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3562 -0.2185 0.0823 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6672 0.7332 0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8875 0.4081 1.7076 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8276 2.1676 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6191 2.4926 -1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5675 4.0197 -1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2853 4.6060 -0.9283 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7492 4.3105 -2.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9322 3.8981 -3.6530 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8092 5.0445 -3.2184 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8535 -1.9962 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5846 -1.8586 -1.4456 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1242 -2.3436 0.6584 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5070 -2.4592 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3117 -2.9409 1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9719 -4.0001 1.3538 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3824 -2.2317 2.5935 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5430 -4.7538 -0.8549 N 0 0 0 0 0 4 0 0 0 0 0 0
9.7376 -4.3066 -1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7530 -5.3578 -0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8415 -5.1231 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1196 -4.3027 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2413 -4.5444 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1530 -4.2038 2.1484 N 0 0 0 0 0 0 0 0 0 0 0 0
15.2988 -5.0881 0.4569 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9225 -6.7110 -0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1631 -7.5361 0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3736 -7.6797 -1.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7804 -8.1643 -1.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0687 -9.4539 -1.6913 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7372 -7.4005 -2.2179 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4081 -6.1655 -0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7368 -6.3899 -2.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8313 -3.7460 3.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7686 -4.7923 4.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2855 -6.2678 4.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0191 -7.1459 5.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3191 -7.4355 5.4172 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4332 -7.6705 6.5819 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3666 -2.2722 3.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4868 -1.9370 4.9307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2032 -1.2382 4.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6297 0.1088 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4561 1.0169 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4308 1.5556 0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0282 2.4664 1.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5939 3.6283 1.3449 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0138 2.1802 2.9399 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7054 -0.4565 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6170 0.3024 -2.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1621 -0.2316 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4045 -0.6851 1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7642 0.1826 2.1403 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2723 -1.8857 1.5010 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6693 -3.4501 -3.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0844 -1.8442 -2.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9670 -3.1312 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8527 -0.5405 2.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4487 -5.9229 3.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8144 -5.4857 1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1216 -4.2448 2.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9711 -6.3701 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9229 -8.2957 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2417 -8.7476 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8582 -8.9115 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9819 -10.4228 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3330 -11.9164 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7644 -6.8289 -1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9787 -8.2866 -0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3025 -6.7099 -0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1980 -7.8855 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6172 -7.8622 2.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8044 -9.9894 2.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3168 -10.0478 2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3095 -9.3244 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6690 -10.7197 -0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5959 -12.0998 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1136 -11.6160 -2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6439 -13.0038 -3.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7576 -13.6256 -1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3022 -12.7437 -2.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7501 -8.3476 -1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1696 -6.6413 -3.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7942 -5.7420 -4.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3607 -5.4347 -1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1423 -6.5015 -2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7734 -4.7296 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2648 -4.1717 -5.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4747 -6.6090 -5.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4673 -6.1202 -7.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2631 -4.6299 -2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2973 -2.2320 -3.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8432 -1.9773 -6.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8457 -1.2484 -4.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0044 -0.4373 -6.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2610 -2.6344 -8.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5375 -2.5293 -8.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4030 -1.0939 -8.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2239 -3.4669 -6.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4386 -3.4325 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0757 -2.5464 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3104 -1.8673 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9619 0.0896 -0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8296 2.4759 0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1174 2.7472 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4456 2.0428 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6929 2.0302 -1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3678 4.5183 -0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3326 5.6129 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2251 4.4926 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9127 5.2642 -4.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1258 -2.4549 1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6253 -3.1404 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8821 -1.4725 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9423 -2.5525 3.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2982 -5.3669 -1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2499 -6.0930 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3700 -4.7037 1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4525 -4.5736 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9001 -3.2359 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3484 -3.7828 2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8959 -4.3833 2.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1063 -6.8991 1.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4382 -8.3373 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1394 -8.0186 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2313 -7.1885 -2.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7330 -8.5600 -1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3512 -10.0763 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9903 -9.7640 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7753 -7.4211 -2.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2291 -5.8014 -3.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6912 -6.1117 -2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8745 -3.7596 4.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7650 -4.7682 4.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8644 -4.4869 5.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2235 -6.2911 4.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4198 -6.6889 3.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7975 -7.0582 4.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7789 -8.0287 6.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3987 -2.5057 4.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1375 -2.1614 5.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7544 -0.8793 4.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3927 -1.4172 3.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7924 -1.3162 5.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5554 -0.2139 3.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1187 0.6891 1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9050 0.4745 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8744 1.9018 -0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6541 2.1092 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9276 0.7278 1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6132 3.8793 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9852 4.2173 2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7022 0.0467 -2.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6361 1.3809 -2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4639 0.1323 -2.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3891 0.8382 -0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9039 -0.7223 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8675 1.1257 1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9199 -0.1344 3.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
10 12 2 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 2 0
15 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
31 34 1 0
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 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
63 65 1 0
65 66 2 0
65 67 1 0
57 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 2 0
72 74 1 0
54 75 1 0
75 76 2 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
80 82 2 0
77 83 1 0
83 84 1 0
83 85 1 0
85 86 1 0
86 87 1 0
86 88 2 0
83 89 1 0
89 90 1 0
9 91 1 0
91 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
94 96 2 0
91 97 1 0
97 98 1 0
97 99 1 0
5100 1 0
100101 1 0
101102 1 0
102103 1 0
103104 1 0
103105 2 0
100106 1 0
106107 1 0
106108 1 0
108109 1 0
109110 1 0
109111 2 0
76 2 1 0
106 3 1 0
54 4 1 0
89 75 1 0
97 7 1 0
54 8 1 0
20 12 1 0
41 35 1 0
53 43 1 0
54 13 1 0
89 14 1 0
53 46 1 0
1112 1 0
1113 1 0
1114 1 0
6115 1 0
11116 1 0
11117 1 0
11118 1 0
14119 1 0
15120 1 0
16121 1 0
16122 1 0
18123 1 0
18124 1 0
21125 1 0
21126 1 0
21127 1 0
22128 1 0
22129 1 0
23130 1 0
23131 1 0
26132 1 0
27133 1 0
27134 1 0
28135 1 0
29136 1 0
29137 1 0
29138 1 0
33139 1 0
35140 1 0
36141 1 0
37142 1 0
37143 1 0
38144 1 0
40145 1 0
41146 1 0
42147 1 0
44148 1 0
47149 1 0
49150 1 0
49151 1 0
49152 1 0
51153 1 0
51154 1 0
51155 1 0
52156 1 0
56157 1 0
56158 1 0
57159 1 0
58160 1 0
61161 1 0
61162 1 0
62163 1 0
62164 1 0
63165 1 0
64166 1 0
64167 1 0
67168 1 0
70169 1 0
71170 1 0
71171 1 0
74172 1 0
77173 1 0
78174 1 0
78175 1 0
79176 1 0
79177 1 0
81178 1 0
81179 1 0
84180 1 0
84181 1 0
84182 1 0
85183 1 0
85184 1 0
87185 1 0
87186 1 0
90187 1 0
90188 1 0
90189 1 0
91190 1 0
92191 1 0
92192 1 0
93193 1 0
93194 1 0
95195 1 0
95196 1 0
98197 1 0
98198 1 0
98199 1 0
99200 1 0
99201 1 0
99202 1 0
100203 1 0
101204 1 0
101205 1 0
102206 1 0
102207 1 0
104208 1 0
104209 1 0
107210 1 0
107211 1 0
107212 1 0
108213 1 0
108214 1 0
110215 1 0
110216 1 0
M CHG 5 4 1 8 1 45 1 54 -3 75 1
M END
PDB for HMDB0003458 (Aquacobalamin)HEADER PROTEIN 16-MAY-18 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 16-MAY-18 0 HETATM 1 N UNK 0 12.161 -0.399 0.000 0.00 0.00 N+1 HETATM 2 C UNK 0 11.527 0.936 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 12.693 2.444 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 12.481 4.035 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 14.087 2.935 0.000 0.00 0.00 C+0 HETATM 6 N UNK 0 15.481 3.426 0.000 0.00 0.00 N+1 HETATM 7 C UNK 0 16.379 2.252 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 15.381 0.900 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 16.278 -0.724 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 17.005 -2.123 0.000 0.00 0.00 C+0 HETATM 11 N UNK 0 18.358 -3.025 0.000 0.00 0.00 N+0 HETATM 12 O UNK 0 15.671 -2.784 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 13.859 0.511 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 14.123 1.457 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 12.676 1.424 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 13.252 -0.237 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 14.730 0.195 0.000 0.00 0.00 C+0 HETATM 18 N UNK 0 14.152 -1.302 0.000 0.00 0.00 N+0 HETATM 19 O UNK 0 15.612 1.733 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 16.315 0.699 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 17.756 0.935 0.000 0.00 0.00 C+0 HETATM 22 N UNK 0 16.917 -0.282 0.000 0.00 0.00 N+0 HETATM 23 C UNK 0 17.544 -1.138 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 16.988 -3.173 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 15.726 -3.943 0.000 0.00 0.00 C+0 HETATM 26 N UNK 0 14.604 -2.981 0.000 0.00 0.00 N+1 HETATM 27 C UNK 0 13.342 -3.751 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 11.722 -2.749 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 11.087 -1.414 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 9.790 -0.707 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 10.061 0.746 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 9.808 2.299 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 8.547 1.481 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 7.519 2.754 0.000 0.00 0.00 C+0 HETATM 35 N UNK 0 7.408 4.307 0.000 0.00 0.00 N+0 HETATM 36 O UNK 0 5.982 2.881 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 8.465 -1.607 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 7.616 -2.933 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 6.341 -3.834 0.000 0.00 0.00 C+0 HETATM 40 N UNK 0 4.906 -3.334 0.000 0.00 0.00 N+0 HETATM 41 O UNK 0 6.222 -5.367 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 13.685 -5.189 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 13.313 -6.717 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 12.155 -5.559 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 15.159 -5.308 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 15.664 -6.847 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 15.818 -8.426 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 16.798 -9.648 0.000 0.00 0.00 C+0 HETATM 49 N UNK 0 18.325 -9.768 0.000 0.00 0.00 N+0 HETATM 50 O UNK 0 16.424 -11.137 0.000 0.00 0.00 O+0 HETATM 51 Co UNK 0 19.570 -0.531 0.000 0.00 0.00 Co-3 HETATM 52 S UNK 0 20.430 0.958 0.000 0.00 0.00 S+0 HETATM 53 C UNK 0 21.677 2.332 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 22.756 3.586 0.000 0.00 0.00 C+0 HETATM 55 N UNK 0 22.102 5.029 0.000 0.00 0.00 N+0 HETATM 56 C UNK 0 21.447 6.437 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 20.244 7.434 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 19.830 8.914 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 18.542 9.762 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 19.227 11.140 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 18.153 12.193 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 20.616 11.784 0.000 0.00 0.00 O+0 HETATM 63 N UNK 0 17.077 9.282 0.000 0.00 0.00 N+0 HETATM 64 O UNK 0 22.526 7.479 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 24.382 3.838 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 25.577 2.905 0.000 0.00 0.00 O+0 HETATM 67 N UNK 0 25.615 4.839 0.000 0.00 0.00 N+0 HETATM 68 C UNK 0 26.570 6.072 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 26.536 7.614 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 25.706 8.886 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 27.835 8.385 0.000 0.00 0.00 O+0 HETATM 72 N UNK 0 37.893 -3.098 0.000 0.00 0.00 N+1 HETATM 73 C UNK 0 36.427 -3.289 0.000 0.00 0.00 C+0 HETATM 74 N UNK 0 35.793 -1.953 0.000 0.00 0.00 N+0 HETATM 75 C UNK 0 34.340 -1.682 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 33.266 -2.697 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 31.969 -1.990 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 32.240 -0.537 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 32.117 1.139 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 32.490 2.665 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 33.706 -0.347 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 30.633 -2.624 0.000 0.00 0.00 O+0 HETATM 83 P UNK 0 29.417 -1.785 0.000 0.00 0.00 P+0 HETATM 84 O UNK 0 28.573 -0.499 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 28.081 -2.419 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 26.865 -1.580 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 26.301 -0.236 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 25.530 -2.214 0.000 0.00 0.00 C+0 HETATM 89 N UNK 0 24.313 -1.375 0.000 0.00 0.00 N+0 HETATM 90 C UNK 0 22.978 -2.009 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 23.208 -3.560 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 21.761 -1.170 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 20.426 -1.804 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 19.209 -0.965 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 19.247 -2.517 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 19.173 0.513 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 20.079 2.014 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 19.111 3.318 0.000 0.00 0.00 C+0 HETATM 99 N UNK 0 17.985 4.424 0.000 0.00 0.00 N+0 HETATM 100 O UNK 0 19.901 4.507 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 30.086 -0.562 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 33.240 -4.238 0.000 0.00 0.00 O+0 HETATM 103 C UNK 0 36.867 -0.938 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 36.831 0.540 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 38.092 1.310 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 39.390 0.603 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 39.426 -0.875 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 38.165 -1.645 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 40.723 1.369 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 38.191 2.847 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 17.549 -4.687 0.000 0.00 0.00 C+0 CONECT 1 2 29 51 CONECT 2 1 3 31 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 14 CONECT 6 5 7 51 CONECT 7 6 8 20 21 CONECT 8 7 9 13 14 CONECT 9 8 10 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 CONECT 13 8 CONECT 14 8 5 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 CONECT 20 7 CONECT 21 7 22 96 CONECT 22 21 23 51 CONECT 23 22 24 94 CONECT 24 23 25 111 CONECT 25 24 26 45 CONECT 26 25 27 51 CONECT 27 26 28 42 CONECT 28 27 29 CONECT 29 28 1 30 CONECT 30 29 31 37 CONECT 31 30 2 32 33 CONECT 32 31 CONECT 33 31 34 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 CONECT 37 30 38 CONECT 38 37 39 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 CONECT 42 27 43 44 45 CONECT 43 42 CONECT 44 42 CONECT 45 42 25 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 CONECT 51 26 1 6 22 CONECT 51 52 72 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 65 CONECT 55 54 56 CONECT 56 55 57 64 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 63 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 CONECT 63 59 CONECT 64 56 CONECT 65 54 66 67 CONECT 66 65 CONECT 67 65 68 CONECT 68 67 69 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 CONECT 72 51 73 108 CONECT 73 72 74 CONECT 74 73 75 103 CONECT 75 74 76 81 CONECT 76 75 77 102 CONECT 77 76 78 82 CONECT 78 77 79 81 CONECT 79 78 80 CONECT 80 79 CONECT 81 78 75 CONECT 82 77 83 CONECT 83 82 84 85 101 CONECT 84 83 CONECT 85 83 86 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 89 CONECT 89 88 90 CONECT 90 89 91 92 CONECT 91 90 CONECT 92 90 93 CONECT 93 92 94 CONECT 94 93 23 95 96 CONECT 95 94 CONECT 96 94 21 97 CONECT 97 96 98 CONECT 98 97 99 100 CONECT 99 98 CONECT 100 98 CONECT 101 83 CONECT 102 76 CONECT 103 74 104 108 CONECT 104 103 105 CONECT 105 104 106 110 CONECT 106 105 107 109 CONECT 107 106 108 CONECT 108 107 72 103 CONECT 109 106 CONECT 110 105 CONECT 111 24 MASTER 0 0 0 0 0 0 0 0 111 0 244 0 END 3D PDB for HMDB0003458 (Aquacobalamin)COMPND HMDB0003458 HETATM 1 C1 UNL 1 10.971 -2.834 -2.461 1.00 0.00 C HETATM 2 C2 UNL 1 9.993 -2.978 -1.370 1.00 0.00 C HETATM 3 C3 UNL 1 9.350 -1.908 -0.804 1.00 0.00 C HETATM 4 N1 UNL 1 8.312 -2.111 -0.056 1.00 0.00 N1+ HETATM 5 C4 UNL 1 8.125 -1.138 0.747 1.00 0.00 C HETATM 6 C5 UNL 1 7.598 -1.264 1.991 1.00 0.00 C HETATM 7 C6 UNL 1 6.812 -2.244 2.481 1.00 0.00 C HETATM 8 N2 UNL 1 6.332 -3.219 1.770 1.00 0.00 N1+ HETATM 9 C7 UNL 1 5.639 -4.013 2.513 1.00 0.00 C HETATM 10 C8 UNL 1 4.863 -5.062 2.031 1.00 0.00 C HETATM 11 C9 UNL 1 3.502 -5.193 2.558 1.00 0.00 C HETATM 12 C10 UNL 1 5.393 -5.947 1.143 1.00 0.00 C HETATM 13 N3 UNL 1 6.427 -5.547 0.442 1.00 0.00 N HETATM 14 C11 UNL 1 7.413 -6.529 0.321 1.00 0.00 C HETATM 15 C12 UNL 1 6.565 -7.857 0.509 1.00 0.00 C HETATM 16 C13 UNL 1 6.817 -8.960 -0.585 1.00 0.00 C HETATM 17 C14 UNL 1 6.674 -10.390 -0.255 1.00 0.00 C HETATM 18 N4 UNL 1 7.397 -10.961 0.729 1.00 0.00 N HETATM 19 O1 UNL 1 5.947 -11.128 -0.961 1.00 0.00 O HETATM 20 C15 UNL 1 5.078 -7.347 0.780 1.00 0.00 C HETATM 21 C16 UNL 1 4.225 -7.274 -0.504 1.00 0.00 C HETATM 22 C17 UNL 1 4.252 -8.176 1.860 1.00 0.00 C HETATM 23 C18 UNL 1 4.282 -9.738 1.949 1.00 0.00 C HETATM 24 C19 UNL 1 3.591 -10.637 0.977 1.00 0.00 C HETATM 25 O2 UNL 1 3.946 -11.841 0.987 1.00 0.00 O HETATM 26 N5 UNL 1 2.536 -10.268 0.191 1.00 0.00 N HETATM 27 C20 UNL 1 1.669 -11.157 -0.555 1.00 0.00 C HETATM 28 C21 UNL 1 2.032 -11.458 -2.059 1.00 0.00 C HETATM 29 C22 UNL 1 1.390 -12.796 -2.509 1.00 0.00 C HETATM 30 O3 UNL 1 1.586 -10.495 -3.068 1.00 0.00 O HETATM 31 P1 UNL 1 2.312 -9.079 -3.001 1.00 0.00 P HETATM 32 O4 UNL 1 3.766 -9.275 -2.935 1.00 0.00 O HETATM 33 O5 UNL 1 1.720 -8.379 -1.708 1.00 0.00 O HETATM 34 O6 UNL 1 2.000 -8.071 -4.208 1.00 0.00 O HETATM 35 C23 UNL 1 2.566 -6.738 -3.977 1.00 0.00 C HETATM 36 C24 UNL 1 1.501 -5.623 -3.931 1.00 0.00 C HETATM 37 C25 UNL 1 0.674 -5.559 -2.598 1.00 0.00 C HETATM 38 O7 UNL 1 -0.347 -4.541 -2.488 1.00 0.00 O HETATM 39 O8 UNL 1 2.225 -4.397 -4.097 1.00 0.00 O HETATM 40 C26 UNL 1 3.406 -4.678 -4.868 1.00 0.00 C HETATM 41 C27 UNL 1 3.457 -6.212 -5.112 1.00 0.00 C HETATM 42 O9 UNL 1 2.908 -6.572 -6.383 1.00 0.00 O HETATM 43 N6 UNL 1 4.585 -4.163 -4.203 1.00 0.00 N HETATM 44 C28 UNL 1 4.878 -4.205 -2.881 1.00 0.00 C HETATM 45 N7 UNL 1 6.056 -3.622 -2.539 1.00 0.00 N1+ HETATM 46 C29 UNL 1 6.506 -3.195 -3.744 1.00 0.00 C HETATM 47 C30 UNL 1 7.677 -2.492 -4.061 1.00 0.00 C HETATM 48 C31 UNL 1 7.981 -2.145 -5.406 1.00 0.00 C HETATM 49 C32 UNL 1 9.238 -1.413 -5.712 1.00 0.00 C HETATM 50 C33 UNL 1 7.073 -2.506 -6.447 1.00 0.00 C HETATM 51 C34 UNL 1 7.329 -2.175 -7.879 1.00 0.00 C HETATM 52 C35 UNL 1 5.888 -3.202 -6.109 1.00 0.00 C HETATM 53 C36 UNL 1 5.624 -3.530 -4.766 1.00 0.00 C HETATM 54 CO1 UNL 1 6.745 -3.557 -0.371 1.00 0.00 CO3- HETATM 55 S1 UNL 1 4.965 -1.623 -0.473 1.00 0.00 S HETATM 56 C37 UNL 1 3.343 -2.437 -0.490 1.00 0.00 C HETATM 57 C38 UNL 1 2.219 -1.641 0.254 1.00 0.00 C HETATM 58 N8 UNL 1 2.356 -0.218 0.082 1.00 0.00 N HETATM 59 C39 UNL 1 1.667 0.733 0.779 1.00 0.00 C HETATM 60 O10 UNL 1 0.887 0.408 1.708 1.00 0.00 O HETATM 61 C40 UNL 1 1.828 2.168 0.454 1.00 0.00 C HETATM 62 C41 UNL 1 1.619 2.493 -1.053 1.00 0.00 C HETATM 63 C42 UNL 1 1.567 4.020 -1.358 1.00 0.00 C HETATM 64 N9 UNL 1 0.285 4.606 -0.928 1.00 0.00 N HETATM 65 C43 UNL 1 1.749 4.311 -2.797 1.00 0.00 C HETATM 66 O11 UNL 1 0.932 3.898 -3.653 1.00 0.00 O HETATM 67 O12 UNL 1 2.809 5.045 -3.218 1.00 0.00 O HETATM 68 C44 UNL 1 0.854 -1.996 -0.226 1.00 0.00 C HETATM 69 O13 UNL 1 0.585 -1.859 -1.446 1.00 0.00 O HETATM 70 N10 UNL 1 -0.124 -2.344 0.658 1.00 0.00 N HETATM 71 C45 UNL 1 -1.507 -2.459 0.313 1.00 0.00 C HETATM 72 C46 UNL 1 -2.312 -2.941 1.445 1.00 0.00 C HETATM 73 O14 UNL 1 -2.972 -4.000 1.354 1.00 0.00 O HETATM 74 O15 UNL 1 -2.382 -2.232 2.594 1.00 0.00 O HETATM 75 N11 UNL 1 8.543 -4.754 -0.855 1.00 0.00 N1+ HETATM 76 C47 UNL 1 9.738 -4.307 -1.003 1.00 0.00 C HETATM 77 C48 UNL 1 10.753 -5.358 -0.861 1.00 0.00 C HETATM 78 C49 UNL 1 11.841 -5.123 0.262 1.00 0.00 C HETATM 79 C50 UNL 1 13.120 -4.303 -0.087 1.00 0.00 C HETATM 80 C51 UNL 1 14.241 -4.544 0.851 1.00 0.00 C HETATM 81 N12 UNL 1 14.153 -4.204 2.148 1.00 0.00 N HETATM 82 O16 UNL 1 15.299 -5.088 0.457 1.00 0.00 O HETATM 83 C52 UNL 1 9.922 -6.711 -0.769 1.00 0.00 C HETATM 84 C53 UNL 1 10.163 -7.536 0.566 1.00 0.00 C HETATM 85 C54 UNL 1 10.374 -7.680 -1.954 1.00 0.00 C HETATM 86 C55 UNL 1 11.780 -8.164 -1.954 1.00 0.00 C HETATM 87 N13 UNL 1 12.069 -9.454 -1.691 1.00 0.00 N HETATM 88 O17 UNL 1 12.737 -7.401 -2.218 1.00 0.00 O HETATM 89 C56 UNL 1 8.408 -6.165 -0.884 1.00 0.00 C HETATM 90 C57 UNL 1 7.737 -6.390 -2.293 1.00 0.00 C HETATM 91 C58 UNL 1 5.831 -3.746 3.939 1.00 0.00 C HETATM 92 C59 UNL 1 6.769 -4.792 4.656 1.00 0.00 C HETATM 93 C60 UNL 1 6.285 -6.268 4.670 1.00 0.00 C HETATM 94 C61 UNL 1 7.019 -7.146 5.607 1.00 0.00 C HETATM 95 N14 UNL 1 8.319 -7.436 5.417 1.00 0.00 N HETATM 96 O18 UNL 1 6.433 -7.670 6.582 1.00 0.00 O HETATM 97 C62 UNL 1 6.367 -2.272 3.877 1.00 0.00 C HETATM 98 C63 UNL 1 7.487 -1.937 4.931 1.00 0.00 C HETATM 99 C64 UNL 1 5.203 -1.238 4.066 1.00 0.00 C HETATM 100 C65 UNL 1 8.630 0.109 0.214 1.00 0.00 C HETATM 101 C66 UNL 1 7.456 1.017 -0.320 1.00 0.00 C HETATM 102 C67 UNL 1 6.431 1.556 0.722 1.00 0.00 C HETATM 103 C68 UNL 1 7.028 2.466 1.721 1.00 0.00 C HETATM 104 N15 UNL 1 7.594 3.628 1.345 1.00 0.00 N HETATM 105 O19 UNL 1 7.014 2.180 2.940 1.00 0.00 O HETATM 106 C69 UNL 1 9.705 -0.457 -0.803 1.00 0.00 C HETATM 107 C70 UNL 1 9.617 0.302 -2.179 1.00 0.00 C HETATM 108 C71 UNL 1 11.162 -0.232 -0.219 1.00 0.00 C HETATM 109 C72 UNL 1 11.405 -0.685 1.176 1.00 0.00 C HETATM 110 N16 UNL 1 11.764 0.183 2.140 1.00 0.00 N HETATM 111 O20 UNL 1 11.272 -1.886 1.501 1.00 0.00 O HETATM 112 H1 UNL 1 10.669 -3.450 -3.312 1.00 0.00 H HETATM 113 H2 UNL 1 11.084 -1.844 -2.848 1.00 0.00 H HETATM 114 H3 UNL 1 11.967 -3.131 -2.167 1.00 0.00 H HETATM 115 H4 UNL 1 7.853 -0.540 2.620 1.00 0.00 H HETATM 116 H5 UNL 1 3.449 -5.923 3.365 1.00 0.00 H HETATM 117 H6 UNL 1 2.814 -5.486 1.765 1.00 0.00 H HETATM 118 H7 UNL 1 3.122 -4.245 2.948 1.00 0.00 H HETATM 119 H8 UNL 1 7.971 -6.370 1.249 1.00 0.00 H HETATM 120 H9 UNL 1 6.923 -8.296 1.448 1.00 0.00 H HETATM 121 H10 UNL 1 6.242 -8.748 -1.484 1.00 0.00 H HETATM 122 H11 UNL 1 7.858 -8.912 -0.862 1.00 0.00 H HETATM 123 H12 UNL 1 7.982 -10.423 1.287 1.00 0.00 H HETATM 124 H13 UNL 1 7.333 -11.916 0.882 1.00 0.00 H HETATM 125 H14 UNL 1 4.764 -6.829 -1.334 1.00 0.00 H HETATM 126 H15 UNL 1 3.979 -8.287 -0.769 1.00 0.00 H HETATM 127 H16 UNL 1 3.303 -6.710 -0.348 1.00 0.00 H HETATM 128 H17 UNL 1 3.198 -7.886 1.825 1.00 0.00 H HETATM 129 H18 UNL 1 4.617 -7.862 2.836 1.00 0.00 H HETATM 130 H19 UNL 1 3.804 -9.989 2.903 1.00 0.00 H HETATM 131 H20 UNL 1 5.317 -10.048 2.071 1.00 0.00 H HETATM 132 H21 UNL 1 2.309 -9.324 0.183 1.00 0.00 H HETATM 133 H22 UNL 1 0.669 -10.720 -0.522 1.00 0.00 H HETATM 134 H23 UNL 1 1.596 -12.100 -0.004 1.00 0.00 H HETATM 135 H24 UNL 1 3.114 -11.616 -2.128 1.00 0.00 H HETATM 136 H25 UNL 1 1.644 -13.004 -3.550 1.00 0.00 H HETATM 137 H26 UNL 1 1.758 -13.626 -1.901 1.00 0.00 H HETATM 138 H27 UNL 1 0.302 -12.744 -2.416 1.00 0.00 H HETATM 139 H28 UNL 1 0.750 -8.348 -1.859 1.00 0.00 H HETATM 140 H29 UNL 1 3.170 -6.641 -3.065 1.00 0.00 H HETATM 141 H30 UNL 1 0.794 -5.742 -4.759 1.00 0.00 H HETATM 142 H31 UNL 1 1.361 -5.435 -1.756 1.00 0.00 H HETATM 143 H32 UNL 1 0.142 -6.502 -2.471 1.00 0.00 H HETATM 144 H33 UNL 1 -0.773 -4.730 -1.626 1.00 0.00 H HETATM 145 H34 UNL 1 3.265 -4.172 -5.824 1.00 0.00 H HETATM 146 H35 UNL 1 4.475 -6.609 -5.043 1.00 0.00 H HETATM 147 H36 UNL 1 3.467 -6.120 -7.049 1.00 0.00 H HETATM 148 H37 UNL 1 4.263 -4.630 -2.187 1.00 0.00 H HETATM 149 H38 UNL 1 8.297 -2.232 -3.307 1.00 0.00 H HETATM 150 H39 UNL 1 9.843 -1.977 -6.422 1.00 0.00 H HETATM 151 H40 UNL 1 9.846 -1.248 -4.827 1.00 0.00 H HETATM 152 H41 UNL 1 9.004 -0.437 -6.139 1.00 0.00 H HETATM 153 H42 UNL 1 8.261 -2.634 -8.210 1.00 0.00 H HETATM 154 H43 UNL 1 6.537 -2.529 -8.542 1.00 0.00 H HETATM 155 H44 UNL 1 7.403 -1.094 -8.004 1.00 0.00 H HETATM 156 H45 UNL 1 5.224 -3.467 -6.836 1.00 0.00 H HETATM 157 H46 UNL 1 3.439 -3.433 -0.058 1.00 0.00 H HETATM 158 H47 UNL 1 3.076 -2.546 -1.543 1.00 0.00 H HETATM 159 H48 UNL 1 2.310 -1.867 1.322 1.00 0.00 H HETATM 160 H49 UNL 1 2.962 0.090 -0.612 1.00 0.00 H HETATM 161 H50 UNL 1 2.830 2.476 0.760 1.00 0.00 H HETATM 162 H51 UNL 1 1.117 2.747 1.047 1.00 0.00 H HETATM 163 H52 UNL 1 2.446 2.043 -1.611 1.00 0.00 H HETATM 164 H53 UNL 1 0.693 2.030 -1.404 1.00 0.00 H HETATM 165 H54 UNL 1 2.368 4.518 -0.801 1.00 0.00 H HETATM 166 H55 UNL 1 0.333 5.613 -1.110 1.00 0.00 H HETATM 167 H56 UNL 1 0.225 4.493 0.085 1.00 0.00 H HETATM 168 H57 UNL 1 2.913 5.264 -4.169 1.00 0.00 H HETATM 169 H58 UNL 1 0.126 -2.455 1.590 1.00 0.00 H HETATM 170 H59 UNL 1 -1.625 -3.140 -0.535 1.00 0.00 H HETATM 171 H60 UNL 1 -1.882 -1.472 0.022 1.00 0.00 H HETATM 172 H61 UNL 1 -2.942 -2.553 3.333 1.00 0.00 H HETATM 173 H62 UNL 1 11.298 -5.367 -1.802 1.00 0.00 H HETATM 174 H63 UNL 1 12.250 -6.093 0.533 1.00 0.00 H HETATM 175 H64 UNL 1 11.370 -4.704 1.155 1.00 0.00 H HETATM 176 H65 UNL 1 13.453 -4.574 -1.093 1.00 0.00 H HETATM 177 H66 UNL 1 12.900 -3.236 -0.074 1.00 0.00 H HETATM 178 H67 UNL 1 13.348 -3.783 2.489 1.00 0.00 H HETATM 179 H68 UNL 1 14.896 -4.383 2.747 1.00 0.00 H HETATM 180 H69 UNL 1 10.106 -6.899 1.451 1.00 0.00 H HETATM 181 H70 UNL 1 9.438 -8.337 0.683 1.00 0.00 H HETATM 182 H71 UNL 1 11.139 -8.019 0.598 1.00 0.00 H HETATM 183 H72 UNL 1 10.231 -7.189 -2.919 1.00 0.00 H HETATM 184 H73 UNL 1 9.733 -8.560 -1.970 1.00 0.00 H HETATM 185 H74 UNL 1 11.351 -10.076 -1.489 1.00 0.00 H HETATM 186 H75 UNL 1 12.990 -9.764 -1.698 1.00 0.00 H HETATM 187 H76 UNL 1 7.775 -7.421 -2.626 1.00 0.00 H HETATM 188 H77 UNL 1 8.229 -5.801 -3.072 1.00 0.00 H HETATM 189 H78 UNL 1 6.691 -6.112 -2.277 1.00 0.00 H HETATM 190 H79 UNL 1 4.875 -3.760 4.470 1.00 0.00 H HETATM 191 H80 UNL 1 7.765 -4.768 4.204 1.00 0.00 H HETATM 192 H81 UNL 1 6.864 -4.487 5.702 1.00 0.00 H HETATM 193 H82 UNL 1 5.223 -6.291 4.923 1.00 0.00 H HETATM 194 H83 UNL 1 6.420 -6.689 3.676 1.00 0.00 H HETATM 195 H84 UNL 1 8.797 -7.058 4.661 1.00 0.00 H HETATM 196 H85 UNL 1 8.779 -8.029 6.034 1.00 0.00 H HETATM 197 H86 UNL 1 8.399 -2.506 4.739 1.00 0.00 H HETATM 198 H87 UNL 1 7.138 -2.161 5.940 1.00 0.00 H HETATM 199 H88 UNL 1 7.754 -0.879 4.918 1.00 0.00 H HETATM 200 H89 UNL 1 4.393 -1.417 3.355 1.00 0.00 H HETATM 201 H90 UNL 1 4.792 -1.316 5.075 1.00 0.00 H HETATM 202 H91 UNL 1 5.555 -0.214 3.923 1.00 0.00 H HETATM 203 H92 UNL 1 9.119 0.689 1.002 1.00 0.00 H HETATM 204 H93 UNL 1 6.905 0.474 -1.090 1.00 0.00 H HETATM 205 H94 UNL 1 7.874 1.902 -0.801 1.00 0.00 H HETATM 206 H95 UNL 1 5.654 2.109 0.189 1.00 0.00 H HETATM 207 H96 UNL 1 5.928 0.728 1.223 1.00 0.00 H HETATM 208 H97 UNL 1 7.613 3.879 0.407 1.00 0.00 H HETATM 209 H98 UNL 1 7.985 4.217 2.009 1.00 0.00 H HETATM 210 H99 UNL 1 8.702 0.047 -2.715 1.00 0.00 H HETATM 211 HA0 UNL 1 9.636 1.381 -2.022 1.00 0.00 H HETATM 212 HA1 UNL 1 10.464 0.132 -2.833 1.00 0.00 H HETATM 213 HA2 UNL 1 11.389 0.838 -0.266 1.00 0.00 H HETATM 214 HA3 UNL 1 11.904 -0.722 -0.851 1.00 0.00 H HETATM 215 HA4 UNL 1 11.867 1.126 1.934 1.00 0.00 H HETATM 216 HA5 UNL 1 11.920 -0.134 3.044 1.00 0.00 H CONECT 1 2 112 113 114 CONECT 2 3 3 76 CONECT 3 4 106 CONECT 4 5 5 54 CONECT 5 6 100 CONECT 6 7 7 115 CONECT 7 8 97 CONECT 8 9 9 54 CONECT 9 10 91 CONECT 10 11 12 12 CONECT 11 116 117 118 CONECT 12 13 20 CONECT 13 14 54 CONECT 14 15 89 119 CONECT 15 16 20 120 CONECT 16 17 121 122 CONECT 17 18 19 19 CONECT 18 123 124 CONECT 20 21 22 CONECT 21 125 126 127 CONECT 22 23 128 129 CONECT 23 24 130 131 CONECT 24 25 25 26 CONECT 26 27 132 CONECT 27 28 133 134 CONECT 28 29 30 135 CONECT 29 136 137 138 CONECT 30 31 CONECT 31 32 32 33 34 CONECT 33 139 CONECT 34 35 CONECT 35 36 41 140 CONECT 36 37 39 141 CONECT 37 38 142 143 CONECT 38 144 CONECT 39 40 CONECT 40 41 43 145 CONECT 41 42 146 CONECT 42 147 CONECT 43 44 53 CONECT 44 45 45 148 CONECT 45 46 54 CONECT 46 47 47 53 CONECT 47 48 149 CONECT 48 49 50 50 CONECT 49 150 151 152 CONECT 50 51 52 CONECT 51 153 154 155 CONECT 52 53 53 156 CONECT 54 55 75 CONECT 55 56 CONECT 56 57 157 158 CONECT 57 58 68 159 CONECT 58 59 160 CONECT 59 60 60 61 CONECT 61 62 161 162 CONECT 62 63 163 164 CONECT 63 64 65 165 CONECT 64 166 167 CONECT 65 66 66 67 CONECT 67 168 CONECT 68 69 69 70 CONECT 70 71 169 CONECT 71 72 170 171 CONECT 72 73 73 74 CONECT 74 172 CONECT 75 76 76 89 CONECT 76 77 CONECT 77 78 83 173 CONECT 78 79 174 175 CONECT 79 80 176 177 CONECT 80 81 82 82 CONECT 81 178 179 CONECT 83 84 85 89 CONECT 84 180 181 182 CONECT 85 86 183 184 CONECT 86 87 88 88 CONECT 87 185 186 CONECT 89 90 CONECT 90 187 188 189 CONECT 91 92 97 190 CONECT 92 93 191 192 CONECT 93 94 193 194 CONECT 94 95 96 96 CONECT 95 195 196 CONECT 97 98 99 CONECT 98 197 198 199 CONECT 99 200 201 202 CONECT 100 101 106 203 CONECT 101 102 204 205 CONECT 102 103 206 207 CONECT 103 104 105 105 CONECT 104 208 209 CONECT 106 107 108 CONECT 107 210 211 212 CONECT 108 109 213 214 CONECT 109 110 111 111 CONECT 110 215 216 END SMILES for HMDB0003458 (Aquacobalamin)[N+]12=C3C(C(C)(C1=C(C1=[N+]4C(C(CC(N)=O)(C)C1CCC(N)=O)(C)C1N5C6=C(C7=[N+](C(=C3)C(C)(C)C7CCC(N)=O)[Co-3]245(SCC(NC(CCC(C(=O)O)N)=O)C(=O)NCC(O)=O)[N+]2=CN(C3C(C(C(CO)O3)OP(O)(OC(C)CNC(=O)CCC6(C)C1CC(N)=O)=O)O)C1=CC(=C(C=C21)C)C)C)C)CC(N)=O)CCC(N)=O INCHI for HMDB0003458 (Aquacobalamin)InChI=1S/C62H90N13O14P.C10H17N3O6S.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;11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;/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);5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);/q;;+3/p-2 3D Structure for HMDB0003458 (Aquacobalamin) | 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| Synonyms |
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| Chemical Formula | C72H105CoN16O20PS | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1636.69 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1635.647583 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 1-{[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-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-2lambda5,9,19,26,43lambda5,44lambda5,45lambda5-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-2,43,44,45-tetrakis(ylium)-1,1,1-triuide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 1-{[2-(4-amino-4-carboxybutanamido)-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-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-2lambda5,9,19,26,43lambda5,44lambda5,45lambda5-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-2,43,44,45-tetrakis(ylium)-1,1,1-triuide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 13422-52-1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [N+]12=C3C(C(C)(C1=C(C1=[N+]4C(C(CC(N)=O)(C)C1CCC(N)=O)(C)C1N5C6=C(C7=[N+](C(=C3)C(C)(C)C7CCC(N)=O)[Co-3]245(SCC(NC(CCC(C(=O)O)N)=O)C(=O)NCC(O)=O)[N+]2=CN(C3C(C(C(CO)O3)OP(O)(OC(C)CNC(=O)CCC6(C)C1CC(N)=O)=O)O)C1=CC(=C(C=C21)C)C)C)C)CC(N)=O)CCC(N)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H90N13O14P.C10H17N3O6S.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;11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;/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);5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);/q;;+3/p-2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NZRCMFDUKLMQKD-UHFFFAOYSA-L | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological locationSource
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations |
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| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| KEGG Compound ID | C00992 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| BiGG ID | 36561 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| ChEBI ID | 15852 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| VMH ID | AQCOBAL | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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