Showing metabocard for Ga-68-Dotatoc (HMDB0304876)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-24 20:34:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-24 20:34:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0304876 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ga-68-Dotatoc | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (⁶⁸Ga)gallium(3+) ion 2-[4-({[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]-C-hydroxycarbonimidoyl}-6,9,12,15,18-pentahydroxy-7-[(1R)-1-hydroxyethyl]-13-[(1H-indol-3-yl)methyl]-16-[(4-oxidophenyl)methyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaen-19-yl]-C-hydroxycarbonimidoyl}-2-phenylethyl]carboximidato}methyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on (⁶⁸Ga)gallium(3+) ion 2-[4-({[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]-C-hydroxycarbonimidoyl}-6,9,12,15,18-pentahydroxy-7-[(1R)-1-hydroxyethyl]-13-[(1H-indol-3-yl)methyl]-16-[(4-oxidophenyl)methyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaen-19-yl]-C-hydroxycarbonimidoyl}-2-phenylethyl]carboximidato}methyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0304876 (Ga-68-Dotatoc)
Mrv1652309242122352D
100104 0 0 1 0 999 V2000
-2.8903 0.4602 0.0000 Ga 0 1 0 0 0 0 0 0 0 0 0 0
2.0133 -8.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2682 -7.2796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7162 -6.6665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0752 -7.1081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6272 -7.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3723 -8.5058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3301 -6.3235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7781 -5.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9711 -5.8819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0330 -4.9258 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2261 -5.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6740 -4.4842 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9290 -3.6996 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.7359 -3.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9909 -2.7434 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1839 -2.5719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6319 -3.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6319 -4.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8249 -3.0135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5700 -2.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2370 -2.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7890 -2.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5960 -2.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8510 -1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4920 -1.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2729 -3.6266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5341 -3.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2015 -2.9701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0861 -4.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8931 -3.8966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5186 -3.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9679 -2.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7918 -2.5128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6202 -1.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2333 -1.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0618 -0.3468 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.0180 -1.4087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5268 -2.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2187 -2.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1756 -3.4114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9825 -3.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5346 -3.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3415 -3.6815 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.2796 -4.6376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5501 -4.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1008 -4.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2769 -4.7953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4484 -5.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2331 -5.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4046 -6.6641 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.8462 -5.3051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5418 -5.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8499 -4.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7978 -2.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3499 -3.1850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0528 -1.7873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8598 -1.6157 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3077 -1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5008 -1.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2458 -1.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4388 -2.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8868 -1.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0798 -1.6888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1417 -0.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9487 -0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1147 -0.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5627 -0.2180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9217 -0.6596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4737 -1.2727 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2807 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5356 -0.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0507 0.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5356 1.0183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3202 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3202 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0347 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7492 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7492 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0347 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2188 -2.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4118 -2.2288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7708 -2.6704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5159 -3.4550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0679 -4.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8749 -3.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1298 -3.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9368 -2.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4888 -3.5535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7089 -3.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1569 -3.0135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4539 -4.4112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6470 -4.5827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1990 -5.1958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9441 -5.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0060 -5.0243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3920 -5.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4783 -6.1878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5851 -5.5389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0 0 0 0
3 4 1 1 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
5 8 1 6 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
11 9 1 1 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 6 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
22 27 1 0 0 0 0
20 28 1 6 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
35 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 2 0 0 0 0
42 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 2 0 0 0 0
49 54 1 0 0 0 0
54 55 1 0 0 0 0
32 55 1 0 0 0 0
16 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 6 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 2 0 0 0 0
61 67 1 0 0 0 0
59 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 6 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
73 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
76 81 1 0 0 0 0
71 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 1 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
85 91 1 0 0 0 0
91 92 2 0 0 0 0
91 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 6 0 0 0
95 96 1 0 0 0 0
95 97 1 6 0 0 0
94 98 1 0 0 0 0
98 99 2 0 0 0 0
98100 1 0 0 0 0
11100 1 0 0 0 0
M CHG 4 1 3 38 -1 45 -1 52 -1
M ISO 1 1 68
M END
3D MOL for HMDB0304876 (Ga-68-Dotatoc)HMDB0304876
RDKit 3D
Ga-68-Dotatoc
189193 0 0 0 0 0 0 0 0999 V2000
-8.5053 4.6745 -1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3164 3.2744 -1.6420 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9880 3.2513 -2.9851 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2751 2.4737 -0.8574 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4921 2.4600 0.5465 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5152 1.3633 1.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1774 1.4389 2.5274 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8359 0.0520 1.2400 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8282 -0.9498 0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0245 -1.1634 1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9213 -2.1897 0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1518 -2.3698 1.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8862 -1.1410 1.8853 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2864 -0.3292 2.5180 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0014 -0.7628 2.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3007 -0.0450 3.6386 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3305 -2.0154 2.3438 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9341 -3.2126 3.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3390 -4.4873 2.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1823 -5.0411 3.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8540 -6.1650 2.4951 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7360 -6.3863 1.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8456 -7.3972 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8936 -7.3574 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8266 -6.3297 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7048 -5.3323 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6506 -5.3521 1.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2458 -2.1115 0.9320 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2392 -1.5773 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6311 -0.8524 -0.9278 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7807 -1.7287 0.2022 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2948 -3.1498 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5455 -3.8896 -1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7553 -4.3947 -1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9154 -5.1788 -2.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8484 -5.4497 -3.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9485 -6.2322 -4.5027 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6174 -4.9602 -3.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4590 -4.1725 -1.8812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1677 -1.0098 1.2836 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5582 0.2792 1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8625 1.2181 1.9025 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4282 0.5665 0.0141 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2833 -0.5289 -0.2955 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6831 -0.5081 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2277 0.5004 0.3791 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5044 -1.7340 -0.4123 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3524 -2.0764 -1.8565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8544 -0.9637 -2.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0179 0.0221 -3.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5195 1.0693 -3.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8397 1.0618 -4.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7147 0.0670 -3.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1928 -0.9416 -3.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9012 -1.4547 -0.0592 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5514 -2.1741 0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8683 -3.0580 1.5536 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9344 -2.0013 1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6002 -0.9819 0.6320 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8721 -1.3075 -0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2666 -1.6634 -1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1560 -2.0615 -0.0579 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3756 -3.4872 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1266 -3.9552 -1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5459 -3.2723 -2.1928 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3446 -5.3592 -1.3141 O 0 0 0 0 0 1 0 0 0 0 0 0
11.3662 -1.2833 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7557 -0.5887 1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9425 0.4850 1.5468 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4944 1.0896 2.7249 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3435 0.1881 3.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6587 -0.8745 3.7783 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9319 0.4390 5.0971 O 0 0 0 0 0 1 0 0 0 0 0 0
10.5637 1.4514 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4162 2.3352 0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3101 2.3872 0.0584 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6600 2.6246 -1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4421 2.8827 -2.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4560 2.8925 -3.3711 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2468 3.1246 -1.4625 O 0 0 0 0 0 1 0 0 0 0 0 0
7.2574 1.4515 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4679 0.3081 1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3402 1.0899 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2274 2.7793 -1.5205 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0926 4.1331 -0.5980 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.7224 4.1843 -1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8427 3.8484 -0.3377 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5421 5.1004 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7630 5.0114 0.2714 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9348 6.3812 -0.0501 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8101 7.5172 0.3144 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0947 8.2532 -0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8991 8.6948 -1.5163 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2726 8.3529 1.4085 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4084 9.3268 1.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0469 7.5746 2.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6623 2.7465 -0.7820 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9054 2.6427 -1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8883 2.7015 -2.6871 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 Ga 0 0 0 0 0 15 0 0 0 0 0 0
-9.5185 4.9977 -1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5552 4.8077 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7912 5.3619 -1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3195 2.7362 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1375 4.0877 -3.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5697 1.3925 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6801 3.3956 1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0576 0.2394 0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3023 -1.9521 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1653 -0.7088 -0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5925 -0.2394 1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6892 -1.5885 2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1499 -1.8648 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3819 -3.1614 0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8303 -3.1464 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7612 -2.6850 2.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4533 -0.4960 2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1010 -0.6705 0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0004 -0.2397 3.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2537 -2.0129 2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0430 -3.2491 2.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6742 -3.0954 4.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6450 -4.6170 4.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0345 -6.8123 2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1102 -8.2178 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9974 -8.1330 -1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6556 -6.2834 -0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4135 -4.5217 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0170 -2.6206 0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3440 -1.3131 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7471 -3.6965 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1991 -3.1322 0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6287 -4.2050 -0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8917 -5.5822 -2.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7998 -7.2402 -4.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2532 -5.1551 -3.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4905 -3.7849 -1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1178 -1.3987 2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0898 1.3795 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9048 -1.4005 -0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1293 -2.5460 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2877 -2.3012 -2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8887 -3.0431 -2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9668 0.0625 -2.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8066 1.8301 -4.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2242 1.8854 -4.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7430 0.1215 -4.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8310 -1.7442 -2.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3431 -0.7043 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4350 -2.9977 1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8898 -1.7476 2.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2440 -2.2313 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5273 -0.5567 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7412 -0.8538 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1945 -2.5204 -1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3681 -3.9542 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9068 -3.7812 0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1919 -2.0410 -0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3907 -0.6494 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8366 -1.3513 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8242 -0.2457 0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9424 2.0347 2.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5563 1.4105 2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4870 2.1057 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4411 1.0189 -0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1839 2.1435 2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7961 3.4171 0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2695 3.5598 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1675 1.7703 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9044 1.1013 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3712 2.0896 0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2230 0.4276 1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5020 0.2540 1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1920 0.4835 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4367 1.1588 -0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7603 3.3512 -2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9075 5.1503 -1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2840 3.5358 0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9543 6.5063 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7680 7.0564 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6278 7.5771 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7579 9.1116 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1785 8.8156 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4148 8.9892 1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0942 9.8479 2.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4886 10.0454 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3274 8.7377 1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2221 7.9377 2.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1131 1.7982 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
8 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
17 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 2 0
36 37 1 0
36 38 1 0
38 39 2 0
31 40 1 0
40 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
47 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 2 0
64 66 1 0
62 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
69 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
78 79 2 0
78 80 1 0
76 81 1 0
81 82 1 0
43 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 2 0
88 90 1 0
90 91 1 0
91 92 1 0
92 93 1 0
91 94 1 0
94 95 1 0
94 96 1 0
87 97 1 0
97 98 1 0
98 99 2 0
98 4 1 0
27 19 1 0
39 33 1 0
54 49 1 0
82 59 1 0
27 22 1 0
1101 1 0
1102 1 0
1103 1 0
2104 1 6
3105 1 0
4106 1 6
5107 1 0
8108 1 6
9109 1 0
9110 1 0
10111 1 0
10112 1 0
11113 1 0
11114 1 0
12115 1 0
12116 1 0
13117 1 0
13118 1 0
14119 1 0
17120 1 1
18121 1 0
18122 1 0
20123 1 0
21124 1 0
23125 1 0
24126 1 0
25127 1 0
26128 1 0
28129 1 0
31130 1 6
32131 1 0
32132 1 0
34133 1 0
35134 1 0
37135 1 0
38136 1 0
39137 1 0
40138 1 0
43139 1 1
44140 1 0
47141 1 1
48142 1 0
48143 1 0
50144 1 0
51145 1 0
52146 1 0
53147 1 0
54148 1 0
55149 1 0
58150 1 0
58151 1 0
60152 1 0
60153 1 0
61154 1 0
61155 1 0
63156 1 0
63157 1 0
67158 1 0
67159 1 0
68160 1 0
68161 1 0
70162 1 0
70163 1 0
74164 1 0
74165 1 0
75166 1 0
75167 1 0
77168 1 0
77169 1 0
81170 1 0
81171 1 0
82172 1 0
82173 1 0
83174 1 0
83175 1 0
86176 1 0
86177 1 0
87178 1 1
90179 1 0
91180 1 1
92181 1 0
92182 1 0
93183 1 0
94184 1 6
95185 1 0
95186 1 0
95187 1 0
96188 1 0
97189 1 0
M CHG 4 66 -1 73 -1 80 -1 100 3
M ISO 1 100 68
M END
3D SDF for HMDB0304876 (Ga-68-Dotatoc)
Mrv1652309242122352D
100104 0 0 1 0 999 V2000
-2.8903 0.4602 0.0000 Ga 0 1 0 0 0 0 0 0 0 0 0 0
2.0133 -8.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2682 -7.2796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7162 -6.6665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0752 -7.1081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6272 -7.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3723 -8.5058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3301 -6.3235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7781 -5.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9711 -5.8819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0330 -4.9258 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2261 -5.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6740 -4.4842 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9290 -3.6996 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.7359 -3.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9909 -2.7434 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1839 -2.5719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6319 -3.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6319 -4.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8249 -3.0135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5700 -2.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2370 -2.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7890 -2.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5960 -2.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8510 -1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4920 -1.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2729 -3.6266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5341 -3.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2015 -2.9701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0861 -4.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8931 -3.8966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5186 -3.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9679 -2.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7918 -2.5128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6202 -1.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2333 -1.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0618 -0.3468 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.0180 -1.4087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5268 -2.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2187 -2.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1756 -3.4114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9825 -3.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5346 -3.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3415 -3.6815 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.2796 -4.6376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5501 -4.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1008 -4.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2769 -4.7953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4484 -5.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2331 -5.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4046 -6.6641 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.8462 -5.3051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5418 -5.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8499 -4.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7978 -2.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3499 -3.1850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0528 -1.7873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8598 -1.6157 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3077 -1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5008 -1.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2458 -1.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4388 -2.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8868 -1.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0798 -1.6888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1417 -0.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9487 -0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1147 -0.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5627 -0.2180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9217 -0.6596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4737 -1.2727 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2807 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5356 -0.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0507 0.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5356 1.0183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3202 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3202 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0347 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7492 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7492 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0347 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2188 -2.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4118 -2.2288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7708 -2.6704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5159 -3.4550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0679 -4.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8749 -3.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1298 -3.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9368 -2.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4888 -3.5535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7089 -3.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1569 -3.0135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4539 -4.4112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6470 -4.5827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1990 -5.1958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9441 -5.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0060 -5.0243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3920 -5.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4783 -6.1878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5851 -5.5389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0 0 0 0
3 4 1 1 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
5 8 1 6 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
11 9 1 1 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 6 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
22 27 1 0 0 0 0
20 28 1 6 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
35 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 2 0 0 0 0
42 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 2 0 0 0 0
49 54 1 0 0 0 0
54 55 1 0 0 0 0
32 55 1 0 0 0 0
16 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 6 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 2 0 0 0 0
61 67 1 0 0 0 0
59 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 6 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
73 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
76 81 1 0 0 0 0
71 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 1 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
85 91 1 0 0 0 0
91 92 2 0 0 0 0
91 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 6 0 0 0
95 96 1 0 0 0 0
95 97 1 6 0 0 0
94 98 1 0 0 0 0
98 99 2 0 0 0 0
98100 1 0 0 0 0
11100 1 0 0 0 0
M CHG 4 1 3 38 -1 45 -1 52 -1
M ISO 1 1 68
M END
> <DATABASE_ID>
HMDB0304876
> <DATABASE_NAME>
hmdb
> <SMILES>
[68Ga+3].C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)CN2CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC2)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
> <INCHI_IDENTIFIER>
InChI=1S/C65H92N14O18S2.Ga/c1-39(81)51(36-80)72-64(96)53-38-99-98-37-52(73-60(92)48(28-41-10-4-3-5-11-41)68-54(84)32-76-20-22-77(33-55(85)86)24-26-79(35-57(89)90)27-25-78(23-21-76)34-56(87)88)63(95)70-49(29-42-15-17-44(83)18-16-42)61(93)71-50(30-43-31-67-46-13-7-6-12-45(43)46)62(94)69-47(14-8-9-19-66)59(91)75-58(40(2)82)65(97)74-53;/h3-7,10-13,15-18,31,39-40,47-53,58,67,80-83H,8-9,14,19-30,32-38,66H2,1-2H3,(H,68,84)(H,69,94)(H,70,95)(H,71,93)(H,72,96)(H,73,92)(H,74,97)(H,75,91)(H,85,86)(H,87,88)(H,89,90);/q;+3/p-3/t39-,40-,47+,48-,49+,50-,51-,52+,53+,58+;/m1./s1/i;1-2
> <INCHI_KEY>
PZBPHYLKIMOZPR-FIYGWYQWSA-K
> <FORMULA>
C65H89GaN14O18S2
> <MOLECULAR_WEIGHT>
1486.55
> <EXACT_MASS>
1485.520052927
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
189
> <JCHEM_AVERAGE_POLARIZABILITY>
144.6450193745212
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(68Ga)gallium(3+) ion 2-[4-({[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl}-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate
> <ALOGPS_LOGP>
1.66
> <JCHEM_LOGP>
-11.114326361649974
> <ALOGPS_LOGS>
-4.39
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
1.7866980994706556
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.191482564683695
> <JCHEM_PKA_STRONGEST_BASIC>
10.29436416434436
> <JCHEM_POLAR_SURFACE_AREA>
488.8799999999999
> <JCHEM_REFRACTIVITY>
397.4767000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.46e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(68Ga)gallium(3+) ion [4-({[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl}-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0304876 (Ga-68-Dotatoc)HMDB0304876
RDKit 3D
Ga-68-Dotatoc
189193 0 0 0 0 0 0 0 0999 V2000
-8.5053 4.6745 -1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3164 3.2744 -1.6420 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9880 3.2513 -2.9851 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2751 2.4737 -0.8574 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4921 2.4600 0.5465 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5152 1.3633 1.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1774 1.4389 2.5274 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8359 0.0520 1.2400 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8282 -0.9498 0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0245 -1.1634 1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9213 -2.1897 0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1518 -2.3698 1.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8862 -1.1410 1.8853 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2864 -0.3292 2.5180 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0014 -0.7628 2.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3007 -0.0450 3.6386 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3305 -2.0154 2.3438 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9341 -3.2126 3.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3390 -4.4873 2.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1823 -5.0411 3.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8540 -6.1650 2.4951 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7360 -6.3863 1.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8456 -7.3972 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8936 -7.3574 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7048 -5.3323 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6506 -5.3521 1.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2458 -2.1115 0.9320 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2392 -1.5773 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6311 -0.8524 -0.9278 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7807 -1.7287 0.2022 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2948 -3.1498 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5455 -3.8896 -1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1677 -1.0098 1.2836 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5582 0.2792 1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8625 1.2181 1.9025 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4282 0.5665 0.0141 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2833 -0.5289 -0.2955 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6831 -0.5081 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2277 0.5004 0.3791 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5044 -1.7340 -0.4123 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3524 -2.0764 -1.8565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8544 -0.9637 -2.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0179 0.0221 -3.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5195 1.0693 -3.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8397 1.0618 -4.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7147 0.0670 -3.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1928 -0.9416 -3.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.5514 -2.1741 0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.9344 -2.0013 1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6002 -0.9819 0.6320 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8721 -1.3075 -0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.3662 -1.2833 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7557 -0.5887 1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9425 0.4850 1.5468 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4944 1.0896 2.7249 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3435 0.1881 3.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6587 -0.8745 3.7783 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9319 0.4390 5.0971 O 0 0 0 0 0 1 0 0 0 0 0 0
10.5637 1.4514 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4162 2.3352 0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3101 2.3872 0.0584 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6600 2.6246 -1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4421 2.8827 -2.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4560 2.8925 -3.3711 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2468 3.1246 -1.4625 O 0 0 0 0 0 1 0 0 0 0 0 0
7.2574 1.4515 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4679 0.3081 1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3402 1.0899 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2274 2.7793 -1.5205 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0926 4.1331 -0.5980 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.7224 4.1843 -1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8427 3.8484 -0.3377 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5421 5.1004 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7630 5.0114 0.2714 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9348 6.3812 -0.0501 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8101 7.5172 0.3144 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0947 8.2532 -0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8991 8.6948 -1.5163 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2726 8.3529 1.4085 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4084 9.3268 1.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0469 7.5746 2.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6623 2.7465 -0.7820 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9054 2.6427 -1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8883 2.7015 -2.6871 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 Ga 0 0 0 0 0 15 0 0 0 0 0 0
-9.5185 4.9977 -1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5552 4.8077 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.3195 2.7362 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1375 4.0877 -3.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5697 1.3925 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6801 3.3956 1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0576 0.2394 0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3023 -1.9521 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1653 -0.7088 -0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5925 -0.2394 1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6892 -1.5885 2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1499 -1.8648 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3819 -3.1614 0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8303 -3.1464 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7612 -2.6850 2.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4533 -0.4960 2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1010 -0.6705 0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0004 -0.2397 3.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2537 -2.0129 2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0430 -3.2491 2.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6742 -3.0954 4.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6450 -4.6170 4.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0345 -6.8123 2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1102 -8.2178 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9974 -8.1330 -1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6556 -6.2834 -0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4135 -4.5217 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0170 -2.6206 0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3440 -1.3131 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7471 -3.6965 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1991 -3.1322 0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6287 -4.2050 -0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8917 -5.5822 -2.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7998 -7.2402 -4.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2532 -5.1551 -3.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4905 -3.7849 -1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1178 -1.3987 2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0898 1.3795 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9048 -1.4005 -0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1293 -2.5460 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2877 -2.3012 -2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8887 -3.0431 -2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9668 0.0625 -2.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8066 1.8301 -4.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2242 1.8854 -4.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7430 0.1215 -4.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8310 -1.7442 -2.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3431 -0.7043 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4350 -2.9977 1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8898 -1.7476 2.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2440 -2.2313 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5273 -0.5567 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7412 -0.8538 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1945 -2.5204 -1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3681 -3.9542 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9068 -3.7812 0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1919 -2.0410 -0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3907 -0.6494 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8366 -1.3513 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8242 -0.2457 0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9424 2.0347 2.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5563 1.4105 2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4870 2.1057 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4411 1.0189 -0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1839 2.1435 2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7961 3.4171 0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2695 3.5598 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1675 1.7703 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9044 1.1013 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3712 2.0896 0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2230 0.4276 1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5020 0.2540 1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3274 8.7377 1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2221 7.9377 2.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1131 1.7982 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
8 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
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25 26 1 0
26 27 2 0
17 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 2 0
36 37 1 0
36 38 1 0
38 39 2 0
31 40 1 0
40 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
47 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 2 0
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62 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
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71 73 1 0
69 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
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78 79 2 0
78 80 1 0
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81 82 1 0
43 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 2 0
88 90 1 0
90 91 1 0
91 92 1 0
92 93 1 0
91 94 1 0
94 95 1 0
94 96 1 0
87 97 1 0
97 98 1 0
98 99 2 0
98 4 1 0
27 19 1 0
39 33 1 0
54 49 1 0
82 59 1 0
27 22 1 0
1101 1 0
1102 1 0
1103 1 0
2104 1 6
3105 1 0
4106 1 6
5107 1 0
8108 1 6
9109 1 0
9110 1 0
10111 1 0
10112 1 0
11113 1 0
11114 1 0
12115 1 0
12116 1 0
13117 1 0
13118 1 0
14119 1 0
17120 1 1
18121 1 0
18122 1 0
20123 1 0
21124 1 0
23125 1 0
24126 1 0
25127 1 0
26128 1 0
28129 1 0
31130 1 6
32131 1 0
32132 1 0
34133 1 0
35134 1 0
37135 1 0
38136 1 0
39137 1 0
40138 1 0
43139 1 1
44140 1 0
47141 1 1
48142 1 0
48143 1 0
50144 1 0
51145 1 0
52146 1 0
53147 1 0
54148 1 0
55149 1 0
58150 1 0
58151 1 0
60152 1 0
60153 1 0
61154 1 0
61155 1 0
63156 1 0
63157 1 0
67158 1 0
67159 1 0
68160 1 0
68161 1 0
70162 1 0
70163 1 0
74164 1 0
74165 1 0
75166 1 0
75167 1 0
77168 1 0
77169 1 0
81170 1 0
81171 1 0
82172 1 0
82173 1 0
83174 1 0
83175 1 0
86176 1 0
86177 1 0
87178 1 1
90179 1 0
91180 1 1
92181 1 0
92182 1 0
93183 1 0
94184 1 6
95185 1 0
95186 1 0
95187 1 0
96188 1 0
97189 1 0
M CHG 4 66 -1 73 -1 80 -1 100 3
M ISO 1 100 68
M END
PDB for HMDB0304876 (Ga-68-Dotatoc)HEADER PROTEIN 24-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-SEP-21 0 HETATM 1 Ga UNK 0 -5.395 0.859 0.000 0.00 0.00 Ga+3 HETATM 2 C UNK 0 3.758 -15.053 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 4.234 -13.589 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 3.204 -12.444 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 5.740 -13.268 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 6.771 -14.413 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 6.295 -15.878 0.000 0.00 0.00 O+0 HETATM 8 N UNK 0 6.216 -11.804 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 5.186 -10.659 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 3.679 -10.980 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 5.662 -9.195 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.155 -9.515 0.000 0.00 0.00 C+0 HETATM 13 S UNK 0 3.125 -8.370 0.000 0.00 0.00 S+0 HETATM 14 S UNK 0 3.601 -6.906 0.000 0.00 0.00 S+0 HETATM 15 C UNK 0 5.107 -6.586 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 5.583 -5.121 0.000 0.00 0.00 C+0 HETATM 17 N UNK 0 4.077 -4.801 0.000 0.00 0.00 N+0 HETATM 18 C UNK 0 3.046 -5.945 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 3.046 -7.485 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 1.540 -5.625 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 1.064 -4.161 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.442 -3.840 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.473 -4.985 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.979 -4.665 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.455 -3.200 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.425 -2.056 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.918 -2.376 0.000 0.00 0.00 C+0 HETATM 28 N UNK 0 0.509 -6.770 0.000 0.00 0.00 N+0 HETATM 29 C UNK 0 -0.997 -6.449 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.243 -5.544 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -2.027 -7.594 0.000 0.00 0.00 C+0 HETATM 32 N UNK 0 -3.534 -7.274 0.000 0.00 0.00 N+0 HETATM 33 C UNK 0 -2.835 -5.902 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.673 -4.610 0.000 0.00 0.00 C+0 HETATM 35 N UNK 0 -5.211 -4.691 0.000 0.00 0.00 N+0 HETATM 36 C UNK 0 -4.891 -3.184 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.036 -2.154 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -5.715 -0.647 0.000 0.00 0.00 O-1 HETATM 39 O UNK 0 -7.500 -2.630 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -6.583 -3.991 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.875 -4.830 0.000 0.00 0.00 C+0 HETATM 42 N UNK 0 -7.794 -6.368 0.000 0.00 0.00 N+0 HETATM 43 C UNK 0 -9.301 -6.048 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -10.331 -7.192 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -11.838 -6.872 0.000 0.00 0.00 O-1 HETATM 46 O UNK 0 -9.855 -8.657 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -8.494 -7.740 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -7.655 -9.032 0.000 0.00 0.00 C+0 HETATM 49 N UNK 0 -6.117 -8.951 0.000 0.00 0.00 N+0 HETATM 50 C UNK 0 -6.437 -10.457 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -7.902 -10.933 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -8.222 -12.440 0.000 0.00 0.00 O-1 HETATM 53 O UNK 0 -9.046 -9.903 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -4.745 -9.650 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.453 -8.812 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 7.089 -4.801 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 8.120 -5.945 0.000 0.00 0.00 O+0 HETATM 58 N UNK 0 7.565 -3.336 0.000 0.00 0.00 N+0 HETATM 59 C UNK 0 9.072 -3.016 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 8.041 -1.872 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 6.535 -2.192 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 6.059 -3.656 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 4.553 -3.977 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 3.522 -2.832 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 2.016 -3.152 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 3.998 -1.368 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 5.504 -1.047 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 9.547 -1.551 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 8.517 -0.407 0.000 0.00 0.00 O+0 HETATM 70 N UNK 0 11.054 -1.231 0.000 0.00 0.00 N+0 HETATM 71 C UNK 0 12.084 -2.376 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 13.591 -2.056 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 14.066 -0.591 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 13.161 0.655 0.000 0.00 0.00 C+0 HETATM 75 N UNK 0 14.066 1.901 0.000 0.00 0.00 N+0 HETATM 76 C UNK 0 15.531 1.425 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 15.531 -0.115 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 16.865 -0.885 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 18.198 -0.115 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 18.198 1.425 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 16.865 2.195 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 11.608 -3.840 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 10.102 -4.161 0.000 0.00 0.00 O+0 HETATM 84 N UNK 0 12.639 -4.985 0.000 0.00 0.00 N+0 HETATM 85 C UNK 0 12.163 -6.449 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 13.193 -7.594 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 14.700 -7.274 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 15.176 -5.809 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 16.682 -5.489 0.000 0.00 0.00 C+0 HETATM 90 N UNK 0 17.712 -6.633 0.000 0.00 0.00 N+0 HETATM 91 C UNK 0 10.657 -6.770 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 9.626 -5.625 0.000 0.00 0.00 O+0 HETATM 93 N UNK 0 10.181 -8.234 0.000 0.00 0.00 N+0 HETATM 94 C UNK 0 8.674 -8.554 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 9.705 -9.699 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 9.229 -11.163 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 11.211 -9.379 0.000 0.00 0.00 O+0 HETATM 98 C UNK 0 8.198 -10.019 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 8.359 -11.551 0.000 0.00 0.00 O+0 HETATM 100 N UNK 0 6.692 -10.339 0.000 0.00 0.00 N+0 CONECT 2 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 8 CONECT 6 5 7 CONECT 7 6 CONECT 8 5 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 100 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 56 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 28 CONECT 21 20 22 CONECT 22 21 23 27 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 22 CONECT 28 20 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 CONECT 32 31 33 55 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 40 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 CONECT 40 35 41 CONECT 41 40 42 CONECT 42 41 43 47 CONECT 43 42 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 CONECT 47 42 48 CONECT 48 47 49 CONECT 49 48 50 54 CONECT 50 49 51 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 CONECT 54 49 55 CONECT 55 54 32 CONECT 56 16 57 58 CONECT 57 56 CONECT 58 56 59 CONECT 59 58 60 68 CONECT 60 59 61 CONECT 61 60 62 67 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 CONECT 67 66 61 CONECT 68 59 69 70 CONECT 69 68 CONECT 70 68 71 CONECT 71 70 72 82 CONECT 72 71 73 CONECT 73 72 74 77 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 77 81 CONECT 77 76 73 78 CONECT 78 77 79 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 76 CONECT 82 71 83 84 CONECT 83 82 CONECT 84 82 85 CONECT 85 84 86 91 CONECT 86 85 87 CONECT 87 86 88 CONECT 88 87 89 CONECT 89 88 90 CONECT 90 89 CONECT 91 85 92 93 CONECT 92 91 CONECT 93 91 94 CONECT 94 93 95 98 CONECT 95 94 96 97 CONECT 96 95 CONECT 97 95 CONECT 98 94 99 100 CONECT 99 98 CONECT 100 98 11 MASTER 0 0 0 0 0 0 0 0 100 0 208 0 END 3D PDB for HMDB0304876 (Ga-68-Dotatoc)COMPND HMDB0304876 HETATM 1 C1 UNL 1 -8.505 4.674 -1.184 1.00 0.00 C HETATM 2 C2 UNL 1 -8.316 3.274 -1.642 1.00 0.00 C HETATM 3 O1 UNL 1 -7.988 3.251 -2.985 1.00 0.00 O HETATM 4 C3 UNL 1 -7.275 2.474 -0.857 1.00 0.00 C HETATM 5 N1 UNL 1 -7.492 2.460 0.546 1.00 0.00 N HETATM 6 C4 UNL 1 -7.515 1.363 1.426 1.00 0.00 C HETATM 7 O2 UNL 1 -8.177 1.439 2.527 1.00 0.00 O HETATM 8 C5 UNL 1 -6.836 0.052 1.240 1.00 0.00 C HETATM 9 C6 UNL 1 -7.828 -0.950 0.710 1.00 0.00 C HETATM 10 C7 UNL 1 -9.025 -1.163 1.573 1.00 0.00 C HETATM 11 C8 UNL 1 -9.921 -2.190 0.877 1.00 0.00 C HETATM 12 C9 UNL 1 -11.152 -2.370 1.737 1.00 0.00 C HETATM 13 N2 UNL 1 -11.886 -1.141 1.885 1.00 0.00 N HETATM 14 N3 UNL 1 -6.286 -0.329 2.518 1.00 0.00 N HETATM 15 C10 UNL 1 -5.001 -0.763 2.841 1.00 0.00 C HETATM 16 O3 UNL 1 -4.301 -0.045 3.639 1.00 0.00 O HETATM 17 C11 UNL 1 -4.330 -2.015 2.344 1.00 0.00 C HETATM 18 C12 UNL 1 -4.934 -3.213 3.024 1.00 0.00 C HETATM 19 C13 UNL 1 -4.339 -4.487 2.587 1.00 0.00 C HETATM 20 C14 UNL 1 -3.182 -5.041 3.160 1.00 0.00 C HETATM 21 N4 UNL 1 -2.854 -6.165 2.495 1.00 0.00 N HETATM 22 C15 UNL 1 -3.736 -6.386 1.510 1.00 0.00 C HETATM 23 C16 UNL 1 -3.846 -7.397 0.574 1.00 0.00 C HETATM 24 C17 UNL 1 -4.894 -7.357 -0.312 1.00 0.00 C HETATM 25 C18 UNL 1 -5.827 -6.330 -0.274 1.00 0.00 C HETATM 26 C19 UNL 1 -5.705 -5.332 0.663 1.00 0.00 C HETATM 27 C20 UNL 1 -4.651 -5.352 1.570 1.00 0.00 C HETATM 28 N5 UNL 1 -4.246 -2.112 0.932 1.00 0.00 N HETATM 29 C21 UNL 1 -3.239 -1.577 0.089 1.00 0.00 C HETATM 30 O4 UNL 1 -3.631 -0.852 -0.928 1.00 0.00 O HETATM 31 C22 UNL 1 -1.781 -1.729 0.202 1.00 0.00 C HETATM 32 C23 UNL 1 -1.295 -3.150 0.188 1.00 0.00 C HETATM 33 C24 UNL 1 -1.545 -3.890 -1.050 1.00 0.00 C HETATM 34 C25 UNL 1 -2.755 -4.395 -1.393 1.00 0.00 C HETATM 35 C26 UNL 1 -2.915 -5.179 -2.540 1.00 0.00 C HETATM 36 C27 UNL 1 -1.848 -5.450 -3.339 1.00 0.00 C HETATM 37 O5 UNL 1 -1.948 -6.232 -4.503 1.00 0.00 O HETATM 38 C28 UNL 1 -0.617 -4.960 -3.032 1.00 0.00 C HETATM 39 C29 UNL 1 -0.459 -4.172 -1.881 1.00 0.00 C HETATM 40 N6 UNL 1 -1.168 -1.010 1.284 1.00 0.00 N HETATM 41 C30 UNL 1 -0.558 0.279 1.106 1.00 0.00 C HETATM 42 O6 UNL 1 -0.863 1.218 1.902 1.00 0.00 O HETATM 43 C31 UNL 1 0.428 0.567 0.014 1.00 0.00 C HETATM 44 N7 UNL 1 1.283 -0.529 -0.296 1.00 0.00 N HETATM 45 C32 UNL 1 2.683 -0.508 -0.082 1.00 0.00 C HETATM 46 O7 UNL 1 3.228 0.500 0.379 1.00 0.00 O HETATM 47 C33 UNL 1 3.504 -1.734 -0.412 1.00 0.00 C HETATM 48 C34 UNL 1 3.352 -2.076 -1.857 1.00 0.00 C HETATM 49 C35 UNL 1 3.854 -0.964 -2.700 1.00 0.00 C HETATM 50 C36 UNL 1 3.018 0.022 -3.115 1.00 0.00 C HETATM 51 C37 UNL 1 3.520 1.069 -3.910 1.00 0.00 C HETATM 52 C38 UNL 1 4.840 1.062 -4.244 1.00 0.00 C HETATM 53 C39 UNL 1 5.715 0.067 -3.835 1.00 0.00 C HETATM 54 C40 UNL 1 5.193 -0.942 -3.058 1.00 0.00 C HETATM 55 N8 UNL 1 4.901 -1.455 -0.059 1.00 0.00 N HETATM 56 C41 UNL 1 5.551 -2.174 0.966 1.00 0.00 C HETATM 57 O8 UNL 1 4.868 -3.058 1.554 1.00 0.00 O HETATM 58 C42 UNL 1 6.934 -2.001 1.420 1.00 0.00 C HETATM 59 N9 UNL 1 7.600 -0.982 0.632 1.00 0.00 N HETATM 60 C43 UNL 1 7.872 -1.307 -0.675 1.00 0.00 C HETATM 61 C44 UNL 1 9.267 -1.663 -1.087 1.00 0.00 C HETATM 62 N10 UNL 1 10.156 -2.061 -0.058 1.00 0.00 N HETATM 63 C45 UNL 1 10.376 -3.487 -0.066 1.00 0.00 C HETATM 64 C46 UNL 1 11.127 -3.955 -1.276 1.00 0.00 C HETATM 65 O9 UNL 1 11.546 -3.272 -2.193 1.00 0.00 O HETATM 66 O10 UNL 1 11.345 -5.359 -1.314 1.00 0.00 O1- HETATM 67 C47 UNL 1 11.366 -1.283 -0.146 1.00 0.00 C HETATM 68 C48 UNL 1 11.756 -0.589 1.125 1.00 0.00 C HETATM 69 N11 UNL 1 10.943 0.485 1.547 1.00 0.00 N HETATM 70 C49 UNL 1 11.494 1.090 2.725 1.00 0.00 C HETATM 71 C50 UNL 1 11.344 0.188 3.870 1.00 0.00 C HETATM 72 O11 UNL 1 10.659 -0.875 3.778 1.00 0.00 O HETATM 73 O12 UNL 1 11.932 0.439 5.097 1.00 0.00 O1- HETATM 74 C51 UNL 1 10.564 1.451 0.543 1.00 0.00 C HETATM 75 C52 UNL 1 9.416 2.335 0.958 1.00 0.00 C HETATM 76 N12 UNL 1 8.310 2.387 0.058 1.00 0.00 N HETATM 77 C53 UNL 1 8.660 2.625 -1.303 1.00 0.00 C HETATM 78 C54 UNL 1 7.442 2.883 -2.106 1.00 0.00 C HETATM 79 O13 UNL 1 7.456 2.892 -3.371 1.00 0.00 O HETATM 80 O14 UNL 1 6.247 3.125 -1.462 1.00 0.00 O1- HETATM 81 C55 UNL 1 7.257 1.451 0.259 1.00 0.00 C HETATM 82 C56 UNL 1 7.468 0.308 1.151 1.00 0.00 C HETATM 83 C57 UNL 1 -0.340 1.090 -1.208 1.00 0.00 C HETATM 84 S1 UNL 1 0.227 2.779 -1.521 1.00 0.00 S HETATM 85 S2 UNL 1 -1.093 4.133 -0.598 1.00 0.00 S HETATM 86 C58 UNL 1 -2.722 4.184 -1.331 1.00 0.00 C HETATM 87 C59 UNL 1 -3.843 3.848 -0.338 1.00 0.00 C HETATM 88 C60 UNL 1 -4.542 5.100 -0.028 1.00 0.00 C HETATM 89 O15 UNL 1 -5.763 5.011 0.271 1.00 0.00 O HETATM 90 N13 UNL 1 -3.935 6.381 -0.050 1.00 0.00 N HETATM 91 C61 UNL 1 -4.810 7.517 0.314 1.00 0.00 C HETATM 92 C62 UNL 1 -5.095 8.253 -0.960 1.00 0.00 C HETATM 93 O16 UNL 1 -3.899 8.695 -1.516 1.00 0.00 O HETATM 94 C63 UNL 1 -4.273 8.353 1.409 1.00 0.00 C HETATM 95 C64 UNL 1 -5.408 9.327 1.809 1.00 0.00 C HETATM 96 O17 UNL 1 -4.047 7.575 2.570 1.00 0.00 O HETATM 97 N14 UNL 1 -4.662 2.746 -0.782 1.00 0.00 N HETATM 98 C65 UNL 1 -5.905 2.643 -1.362 1.00 0.00 C HETATM 99 O18 UNL 1 -5.888 2.701 -2.687 1.00 0.00 O HETATM 100 GA1 UNL 1 0.000 0.000 0.000 1.00 0.00 GA3+ HETATM 101 H1 UNL 1 -9.518 4.998 -1.554 1.00 0.00 H HETATM 102 H2 UNL 1 -8.555 4.808 -0.093 1.00 0.00 H HETATM 103 H3 UNL 1 -7.791 5.362 -1.685 1.00 0.00 H HETATM 104 H4 UNL 1 -9.320 2.736 -1.568 1.00 0.00 H HETATM 105 H5 UNL 1 -8.138 4.088 -3.461 1.00 0.00 H HETATM 106 H6 UNL 1 -7.570 1.393 -1.173 1.00 0.00 H HETATM 107 H7 UNL 1 -7.680 3.396 1.030 1.00 0.00 H HETATM 108 H8 UNL 1 -6.058 0.239 0.461 1.00 0.00 H HETATM 109 H9 UNL 1 -7.302 -1.952 0.640 1.00 0.00 H HETATM 110 H10 UNL 1 -8.165 -0.709 -0.316 1.00 0.00 H HETATM 111 H11 UNL 1 -9.592 -0.239 1.788 1.00 0.00 H HETATM 112 H12 UNL 1 -8.689 -1.589 2.535 1.00 0.00 H HETATM 113 H13 UNL 1 -10.150 -1.865 -0.158 1.00 0.00 H HETATM 114 H14 UNL 1 -9.382 -3.161 0.806 1.00 0.00 H HETATM 115 H15 UNL 1 -11.830 -3.146 1.310 1.00 0.00 H HETATM 116 H16 UNL 1 -10.761 -2.685 2.746 1.00 0.00 H HETATM 117 H17 UNL 1 -11.453 -0.496 2.593 1.00 0.00 H HETATM 118 H18 UNL 1 -12.101 -0.670 0.980 1.00 0.00 H HETATM 119 H19 UNL 1 -7.000 -0.240 3.320 1.00 0.00 H HETATM 120 H20 UNL 1 -3.254 -2.013 2.720 1.00 0.00 H HETATM 121 H21 UNL 1 -6.043 -3.249 2.893 1.00 0.00 H HETATM 122 H22 UNL 1 -4.674 -3.095 4.114 1.00 0.00 H HETATM 123 H23 UNL 1 -2.645 -4.617 4.000 1.00 0.00 H HETATM 124 H24 UNL 1 -2.034 -6.812 2.681 1.00 0.00 H HETATM 125 H25 UNL 1 -3.110 -8.218 0.538 1.00 0.00 H HETATM 126 H26 UNL 1 -4.997 -8.133 -1.063 1.00 0.00 H HETATM 127 H27 UNL 1 -6.656 -6.283 -0.955 1.00 0.00 H HETATM 128 H28 UNL 1 -6.414 -4.522 0.723 1.00 0.00 H HETATM 129 H29 UNL 1 -5.017 -2.621 0.411 1.00 0.00 H HETATM 130 H30 UNL 1 -1.344 -1.313 -0.798 1.00 0.00 H HETATM 131 H31 UNL 1 -1.747 -3.697 1.056 1.00 0.00 H HETATM 132 H32 UNL 1 -0.199 -3.132 0.440 1.00 0.00 H HETATM 133 H33 UNL 1 -3.629 -4.205 -0.819 1.00 0.00 H HETATM 134 H34 UNL 1 -3.892 -5.582 -2.830 1.00 0.00 H HETATM 135 H35 UNL 1 -1.800 -7.240 -4.327 1.00 0.00 H HETATM 136 H36 UNL 1 0.253 -5.155 -3.643 1.00 0.00 H HETATM 137 H37 UNL 1 0.490 -3.785 -1.632 1.00 0.00 H HETATM 138 H38 UNL 1 -1.118 -1.399 2.275 1.00 0.00 H HETATM 139 H39 UNL 1 1.090 1.379 0.426 1.00 0.00 H HETATM 140 H40 UNL 1 0.905 -1.401 -0.707 1.00 0.00 H HETATM 141 H41 UNL 1 3.129 -2.546 0.267 1.00 0.00 H HETATM 142 H42 UNL 1 2.288 -2.301 -2.121 1.00 0.00 H HETATM 143 H43 UNL 1 3.889 -3.043 -2.045 1.00 0.00 H HETATM 144 H44 UNL 1 1.967 0.063 -2.887 1.00 0.00 H HETATM 145 H45 UNL 1 2.807 1.830 -4.210 1.00 0.00 H HETATM 146 H46 UNL 1 5.224 1.885 -4.860 1.00 0.00 H HETATM 147 H47 UNL 1 6.743 0.122 -4.139 1.00 0.00 H HETATM 148 H48 UNL 1 5.831 -1.744 -2.725 1.00 0.00 H HETATM 149 H49 UNL 1 5.343 -0.704 -0.609 1.00 0.00 H HETATM 150 H50 UNL 1 7.435 -2.998 1.285 1.00 0.00 H HETATM 151 H51 UNL 1 6.890 -1.748 2.502 1.00 0.00 H HETATM 152 H52 UNL 1 7.244 -2.231 -0.931 1.00 0.00 H HETATM 153 H53 UNL 1 7.527 -0.557 -1.403 1.00 0.00 H HETATM 154 H54 UNL 1 9.741 -0.854 -1.706 1.00 0.00 H HETATM 155 H55 UNL 1 9.194 -2.520 -1.823 1.00 0.00 H HETATM 156 H56 UNL 1 9.368 -3.954 -0.123 1.00 0.00 H HETATM 157 H57 UNL 1 10.907 -3.781 0.836 1.00 0.00 H HETATM 158 H58 UNL 1 12.192 -2.041 -0.326 1.00 0.00 H HETATM 159 H59 UNL 1 11.391 -0.649 -1.037 1.00 0.00 H HETATM 160 H60 UNL 1 11.837 -1.351 1.900 1.00 0.00 H HETATM 161 H61 UNL 1 12.824 -0.246 0.952 1.00 0.00 H HETATM 162 H62 UNL 1 10.942 2.035 2.977 1.00 0.00 H HETATM 163 H63 UNL 1 12.556 1.410 2.583 1.00 0.00 H HETATM 164 H64 UNL 1 11.487 2.106 0.438 1.00 0.00 H HETATM 165 H65 UNL 1 10.441 1.019 -0.460 1.00 0.00 H HETATM 166 H66 UNL 1 9.184 2.144 2.007 1.00 0.00 H HETATM 167 H67 UNL 1 9.796 3.417 0.985 1.00 0.00 H HETATM 168 H68 UNL 1 9.270 3.560 -1.365 1.00 0.00 H HETATM 169 H69 UNL 1 9.168 1.770 -1.803 1.00 0.00 H HETATM 170 H70 UNL 1 6.904 1.101 -0.728 1.00 0.00 H HETATM 171 H71 UNL 1 6.371 2.090 0.616 1.00 0.00 H HETATM 172 H72 UNL 1 8.223 0.428 1.962 1.00 0.00 H HETATM 173 H73 UNL 1 6.502 0.254 1.799 1.00 0.00 H HETATM 174 H74 UNL 1 -0.192 0.483 -2.103 1.00 0.00 H HETATM 175 H75 UNL 1 -1.437 1.159 -0.944 1.00 0.00 H HETATM 176 H76 UNL 1 -2.760 3.351 -2.098 1.00 0.00 H HETATM 177 H77 UNL 1 -2.908 5.150 -1.781 1.00 0.00 H HETATM 178 H78 UNL 1 -3.284 3.536 0.605 1.00 0.00 H HETATM 179 H79 UNL 1 -2.954 6.506 -0.303 1.00 0.00 H HETATM 180 H80 UNL 1 -5.768 7.056 0.668 1.00 0.00 H HETATM 181 H81 UNL 1 -5.628 7.577 -1.694 1.00 0.00 H HETATM 182 H82 UNL 1 -5.758 9.112 -0.808 1.00 0.00 H HETATM 183 H83 UNL 1 -3.178 8.816 -0.865 1.00 0.00 H HETATM 184 H84 UNL 1 -3.415 8.989 1.142 1.00 0.00 H HETATM 185 H85 UNL 1 -5.094 9.848 2.743 1.00 0.00 H HETATM 186 H86 UNL 1 -5.489 10.045 0.979 1.00 0.00 H HETATM 187 H87 UNL 1 -6.327 8.738 1.916 1.00 0.00 H HETATM 188 H88 UNL 1 -3.222 7.938 2.987 1.00 0.00 H HETATM 189 H89 UNL 1 -4.113 1.798 -0.629 1.00 0.00 H CONECT 1 2 101 102 103 CONECT 2 3 4 104 CONECT 3 105 CONECT 4 5 98 106 CONECT 5 6 107 CONECT 6 7 7 8 CONECT 8 9 14 108 CONECT 9 10 109 110 CONECT 10 11 111 112 CONECT 11 12 113 114 CONECT 12 13 115 116 CONECT 13 117 118 CONECT 14 15 119 CONECT 15 16 16 17 CONECT 17 18 28 120 CONECT 18 19 121 122 CONECT 19 20 20 27 CONECT 20 21 123 CONECT 21 22 124 CONECT 22 23 23 27 CONECT 23 24 125 CONECT 24 25 25 126 CONECT 25 26 127 CONECT 26 27 27 128 CONECT 28 29 129 CONECT 29 30 30 31 CONECT 31 32 40 130 CONECT 32 33 131 132 CONECT 33 34 34 39 CONECT 34 35 133 CONECT 35 36 36 134 CONECT 36 37 38 CONECT 37 135 CONECT 38 39 39 136 CONECT 39 137 CONECT 40 41 138 CONECT 41 42 42 43 CONECT 43 44 83 139 CONECT 44 45 140 CONECT 45 46 46 47 CONECT 47 48 55 141 CONECT 48 49 142 143 CONECT 49 50 50 54 CONECT 50 51 144 CONECT 51 52 52 145 CONECT 52 53 146 CONECT 53 54 54 147 CONECT 54 148 CONECT 55 56 149 CONECT 56 57 57 58 CONECT 58 59 150 151 CONECT 59 60 82 CONECT 60 61 152 153 CONECT 61 62 154 155 CONECT 62 63 67 CONECT 63 64 156 157 CONECT 64 65 65 66 CONECT 67 68 158 159 CONECT 68 69 160 161 CONECT 69 70 74 CONECT 70 71 162 163 CONECT 71 72 72 73 CONECT 74 75 164 165 CONECT 75 76 166 167 CONECT 76 77 81 CONECT 77 78 168 169 CONECT 78 79 79 80 CONECT 81 82 170 171 CONECT 82 172 173 CONECT 83 84 174 175 CONECT 84 85 CONECT 85 86 CONECT 86 87 176 177 CONECT 87 88 97 178 CONECT 88 89 89 90 CONECT 90 91 179 CONECT 91 92 94 180 CONECT 92 93 181 182 CONECT 93 183 CONECT 94 95 96 184 CONECT 95 185 186 187 CONECT 96 188 CONECT 97 98 189 CONECT 98 99 99 END SMILES for HMDB0304876 (Ga-68-Dotatoc)[68Ga+3].C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)CN2CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC2)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1 INCHI for HMDB0304876 (Ga-68-Dotatoc)InChI=1S/C65H92N14O18S2.Ga/c1-39(81)51(36-80)72-64(96)53-38-99-98-37-52(73-60(92)48(28-41-10-4-3-5-11-41)68-54(84)32-76-20-22-77(33-55(85)86)24-26-79(35-57(89)90)27-25-78(23-21-76)34-56(87)88)63(95)70-49(29-42-15-17-44(83)18-16-42)61(93)71-50(30-43-31-67-46-13-7-6-12-45(43)46)62(94)69-47(14-8-9-19-66)59(91)75-58(40(2)82)65(97)74-53;/h3-7,10-13,15-18,31,39-40,47-53,58,67,80-83H,8-9,14,19-30,32-38,66H2,1-2H3,(H,68,84)(H,69,94)(H,70,95)(H,71,93)(H,72,96)(H,73,92)(H,74,97)(H,75,91)(H,85,86)(H,87,88)(H,89,90);/q;+3/p-3/t39-,40-,47+,48-,49+,50-,51-,52+,53+,58+;/m1./s1/i;1-2 3D Structure for HMDB0304876 (Ga-68-Dotatoc) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C65H89GaN14O18S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1486.55 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1485.520052927 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (68Ga)gallium(3+) ion 2-[4-({[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl}-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (68Ga)gallium(3+) ion [4-({[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl}-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [68Ga+3].C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)CN2CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC2)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C65H92N14O18S2.Ga/c1-39(81)51(36-80)72-64(96)53-38-99-98-37-52(73-60(92)48(28-41-10-4-3-5-11-41)68-54(84)32-76-20-22-77(33-55(85)86)24-26-79(35-57(89)90)27-25-78(23-21-76)34-56(87)88)63(95)70-49(29-42-15-17-44(83)18-16-42)61(93)71-50(30-43-31-67-46-13-7-6-12-45(43)46)62(94)69-47(14-8-9-19-66)59(91)75-58(40(2)82)65(97)74-53;/h3-7,10-13,15-18,31,39-40,47-53,58,67,80-83H,8-9,14,19-30,32-38,66H2,1-2H3,(H,68,84)(H,69,94)(H,70,95)(H,71,93)(H,72,96)(H,73,92)(H,74,97)(H,75,91)(H,85,86)(H,87,88)(H,89,90);/q;+3/p-3/t39-,40-,47+,48-,49+,50-,51-,52+,53+,58+;/m1./s1/i;1-2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PZBPHYLKIMOZPR-FIYGWYQWSA-K | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligopeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 52083916 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
