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Showing metabocard for Lutetium Lu 177 Dotatate (HMDB0304898)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-24 21:18:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-24 21:18:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0304898 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Lutetium Lu 177 Dotatate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (¹⁷⁷Lu)lutetium(3+) ion 2-[4-({[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(1S,2R)-1-carboxy-2-hydroxypropyl]-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 phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group (¹⁷⁷Lu)lutetium(3+) ion 2-[4-({[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(1S,2R)-1-carboxy-2-hydroxypropyl]-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 is a drug. Based on a literature review very few articles have been published on (¹⁷⁷Lu)lutetium(3+) ion 2-[4-({[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(1S,2R)-1-carboxy-2-hydroxypropyl]-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 HMDB0304898 (Lutetium Lu 177 Dotatate)
Mrv1652309242123192D
101105 0 0 1 0 999 V2000
-2.8903 0.4602 0.0000 Lu 0 1 0 0 0 0 0 0 0 0 0 0
1.7162 -6.6665 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
2.0133 -8.0642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0752 -7.1081 0.0000 C 0 0 2 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
3.6272 -7.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4342 -7.5497 0.0000 O 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
2 3 1 0 0 0 0
3 4 1 6 0 0 0
3 5 1 0 0 0 0
5 6 1 6 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
9 7 1 1 0 0 0
9 10 1 0 0 0 0
10 11 1 0 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 6 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 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
20 25 1 0 0 0 0
18 26 1 6 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 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
35 37 2 0 0 0 0
33 38 1 0 0 0 0
38 39 1 0 0 0 0
39 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
42 44 2 0 0 0 0
40 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
49 50 1 0 0 0 0
49 51 2 0 0 0 0
47 52 1 0 0 0 0
52 53 1 0 0 0 0
30 53 1 0 0 0 0
14 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 6 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 2 0 0 0 0
59 65 1 0 0 0 0
57 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 6 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
71 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
74 79 1 0 0 0 0
69 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 1 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
83 89 1 0 0 0 0
89 90 2 0 0 0 0
89 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 6 0 0 0
93 94 1 0 0 0 0
93 95 1 6 0 0 0
92 96 1 0 0 0 0
96 97 2 0 0 0 0
96 98 1 0 0 0 0
9 98 1 0 0 0 0
5 99 1 0 0 0 0
99100 1 0 0 0 0
99101 2 0 0 0 0
M CHG 4 1 3 36 -1 43 -1 50 -1
M ISO 1 1 177
M END
3D MOL for HMDB0304898 (Lutetium Lu 177 Dotatate)HMDB0304898
RDKit 3D
Lutetium Lu 177 Dotatate
188192 0 0 0 0 0 0 0 0999 V2000
-4.4245 9.1846 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0671 7.7184 0.5877 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2026 7.2817 1.9204 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9482 6.9214 -0.2989 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6213 5.4867 -0.2838 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4250 4.5726 -1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4242 5.0538 -1.6290 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1389 3.1091 -1.0496 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6814 2.9112 -0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0189 2.1345 -2.4783 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8815 1.9093 -2.1931 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7200 0.7525 -0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4360 1.5701 0.4656 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9596 1.3996 0.8379 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0921 1.1099 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1673 0.9689 -1.1043 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3589 0.9364 0.9066 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0559 -0.2535 1.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2246 -0.5868 2.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4501 0.1729 3.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4937 -0.0707 4.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3420 -1.1064 4.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1631 -1.8839 3.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1031 -1.6159 2.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5478 0.7321 0.1731 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9153 -0.3465 -0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0794 -1.2838 -0.8148 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2176 -0.4867 -1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1560 0.5406 -1.0689 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6642 0.5990 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9432 -0.1151 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1105 0.5784 0.8745 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9421 1.6401 1.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4017 2.9084 1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3709 3.4002 0.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8256 3.7358 2.3738 O 0 0 0 0 0 1 0 0 0 0 0 0
11.1654 -0.3075 1.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5335 -1.4006 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5403 -1.1029 -0.5779 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8580 -0.9965 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9691 -0.7914 -0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0978 -0.4596 -0.5008 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9260 -0.9228 -2.3509 O 0 0 0 0 0 1 0 0 0 0 0 0
12.3468 -1.0847 -1.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9715 -1.1390 -2.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2351 0.0307 -2.6377 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7746 1.1973 -3.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7523 1.9746 -2.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4289 2.8455 -3.1042 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0596 1.9067 -1.1057 O 0 0 0 0 0 1 0 0 0 0 0 0
8.8144 -0.1166 -2.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9977 0.9435 -2.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2916 1.2797 1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9728 2.2214 2.1354 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4047 0.0095 2.2537 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7368 -1.2503 1.5638 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4534 -1.9685 1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7814 -3.1854 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9256 -4.4538 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2787 -5.5078 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4841 -5.3127 -1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8386 -6.3689 -2.2030 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3381 -4.0412 -1.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9899 -2.9971 -0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3576 -2.1253 2.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5006 -2.6381 3.4420 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6740 -2.4426 2.8625 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8006 -2.6213 1.9097 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2828 -3.4328 0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2496 -3.8672 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5289 -3.3146 -1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4640 -4.0650 -2.0992 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7886 -5.0837 -1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6770 -6.1216 -1.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8004 -7.0710 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0634 -6.9780 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1763 -5.9224 0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0646 -4.9959 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2503 -1.2373 1.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5862 -0.3367 2.2294 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1487 -0.7321 0.6367 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5775 -0.5044 0.6439 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3313 -1.0910 1.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7775 -0.7001 1.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4736 -1.2112 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6255 -2.6832 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4174 -3.4488 0.2774 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7633 0.9722 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5489 1.5029 1.8817 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1486 1.8158 -0.3184 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1251 1.5556 -1.7204 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5177 1.7238 -2.3435 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0839 3.1005 -2.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4026 1.4742 -3.6963 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0896 2.2828 -2.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5255 2.8090 -3.5959 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7549 2.4796 -2.1977 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6195 7.3190 -1.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1310 6.5055 -2.5273 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9333 8.6417 -2.0627 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 Lu 0 0 0 0 0 15 0 0 0 0 0 0
-4.0963 9.7074 1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9013 9.7244 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5108 9.3176 0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9848 7.6450 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
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M CHG 4 36 -1 43 -1 50 -1 101 3
M ISO 1 101 177
M END
3D SDF for HMDB0304898 (Lutetium Lu 177 Dotatate)
Mrv1652309242123192D
101105 0 0 1 0 999 V2000
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3.0752 -7.1081 0.0000 C 0 0 2 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
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1.6740 -4.4842 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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M CHG 4 1 3 36 -1 43 -1 50 -1
M ISO 1 1 177
M END
> <DATABASE_ID>
HMDB0304898
> <DATABASE_NAME>
hmdb
> <SMILES>
[177Lu+3].C[C@@H](O)[C@H](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)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C65H90N14O19S2.Lu/c1-38(80)56-64(96)73-51(63(95)75-57(39(2)81)65(97)98)37-100-99-36-50(72-59(91)47(28-40-10-4-3-5-11-40)68-52(83)32-76-20-22-77(33-53(84)85)24-26-79(35-55(88)89)27-25-78(23-21-76)34-54(86)87)62(94)70-48(29-41-15-17-43(82)18-16-41)60(92)71-49(30-42-31-67-45-13-7-6-12-44(42)45)61(93)69-46(58(90)74-56)14-8-9-19-66;/h3-7,10-13,15-18,31,38-39,46-51,56-57,67,80-82H,8-9,14,19-30,32-37,66H2,1-2H3,(H,68,83)(H,69,93)(H,70,94)(H,71,92)(H,72,91)(H,73,96)(H,74,90)(H,75,95)(H,84,85)(H,86,87)(H,88,89)(H,97,98);/q;+3/p-3/t38-,39-,46+,47-,48+,49-,50+,51+,56+,57+;/m1./s1/i;1+2
> <INCHI_KEY>
MXDPZUIOZWKRAA-PRDSJKGBSA-K
> <FORMULA>
C65H87LuN14O19S2
> <MOLECULAR_WEIGHT>
1609.55
> <EXACT_MASS>
1608.515088972
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
188
> <JCHEM_AVERAGE_POLARIZABILITY>
143.42922801949533
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(177Lu)lutetium(3+) ion 2-[4-({[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(1S,2R)-1-carboxy-2-hydroxypropyl]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>
-0.78
> <JCHEM_LOGP>
-8.679016202328583
> <ALOGPS_LOGS>
-3.95
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.735380457782691
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3207429440220917
> <JCHEM_PKA_STRONGEST_BASIC>
10.289361167890553
> <JCHEM_POLAR_SURFACE_AREA>
505.9499999999999
> <JCHEM_REFRACTIVITY>
397.34410000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.93e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(177Lu)lutetium(3+) ion [4-({[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(1S,2R)-1-carboxy-2-hydroxypropyl]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 HMDB0304898 (Lutetium Lu 177 Dotatate)HMDB0304898
RDKit 3D
Lutetium Lu 177 Dotatate
188192 0 0 0 0 0 0 0 0999 V2000
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100188 1 0
M CHG 4 36 -1 43 -1 50 -1 101 3
M ISO 1 101 177
M END
PDB for HMDB0304898 (Lutetium Lu 177 Dotatate)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 Lu UNK 0 -5.395 0.859 0.000 0.00 0.00 Lu+3 HETATM 2 C UNK 0 3.204 -12.444 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 3.758 -15.053 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 N UNK 0 6.216 -11.804 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 5.186 -10.659 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 3.679 -10.980 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 5.662 -9.195 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 4.155 -9.515 0.000 0.00 0.00 C+0 HETATM 11 S UNK 0 3.125 -8.370 0.000 0.00 0.00 S+0 HETATM 12 S UNK 0 3.601 -6.906 0.000 0.00 0.00 S+0 HETATM 13 C UNK 0 5.107 -6.586 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 5.583 -5.121 0.000 0.00 0.00 C+0 HETATM 15 N UNK 0 4.077 -4.801 0.000 0.00 0.00 N+0 HETATM 16 C UNK 0 3.046 -5.945 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 3.046 -7.485 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 1.540 -5.625 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 1.064 -4.161 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.442 -3.840 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.473 -4.985 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.979 -4.665 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.455 -3.200 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.425 -2.056 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.918 -2.376 0.000 0.00 0.00 C+0 HETATM 26 N UNK 0 0.509 -6.770 0.000 0.00 0.00 N+0 HETATM 27 C UNK 0 -0.997 -6.449 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -2.243 -5.544 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -2.027 -7.594 0.000 0.00 0.00 C+0 HETATM 30 N UNK 0 -3.534 -7.274 0.000 0.00 0.00 N+0 HETATM 31 C UNK 0 -2.835 -5.902 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.673 -4.610 0.000 0.00 0.00 C+0 HETATM 33 N UNK 0 -5.211 -4.691 0.000 0.00 0.00 N+0 HETATM 34 C UNK 0 -4.891 -3.184 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.036 -2.154 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -5.715 -0.647 0.000 0.00 0.00 O-1 HETATM 37 O UNK 0 -7.500 -2.630 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -6.583 -3.991 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.875 -4.830 0.000 0.00 0.00 C+0 HETATM 40 N UNK 0 -7.794 -6.368 0.000 0.00 0.00 N+0 HETATM 41 C UNK 0 -9.301 -6.048 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -10.331 -7.192 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -11.838 -6.872 0.000 0.00 0.00 O-1 HETATM 44 O UNK 0 -9.855 -8.657 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -8.494 -7.740 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.655 -9.032 0.000 0.00 0.00 C+0 HETATM 47 N UNK 0 -6.117 -8.951 0.000 0.00 0.00 N+0 HETATM 48 C UNK 0 -6.437 -10.457 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.902 -10.933 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -8.222 -12.440 0.000 0.00 0.00 O-1 HETATM 51 O UNK 0 -9.046 -9.903 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -4.745 -9.650 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -3.453 -8.812 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 7.089 -4.801 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 8.120 -5.945 0.000 0.00 0.00 O+0 HETATM 56 N UNK 0 7.565 -3.336 0.000 0.00 0.00 N+0 HETATM 57 C UNK 0 9.072 -3.016 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 8.041 -1.872 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 6.535 -2.192 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 6.059 -3.656 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 4.553 -3.977 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 3.522 -2.832 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 2.016 -3.152 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 3.998 -1.368 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 5.504 -1.047 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 9.547 -1.551 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 8.517 -0.407 0.000 0.00 0.00 O+0 HETATM 68 N UNK 0 11.054 -1.231 0.000 0.00 0.00 N+0 HETATM 69 C UNK 0 12.084 -2.376 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 13.591 -2.056 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 14.066 -0.591 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 13.161 0.655 0.000 0.00 0.00 C+0 HETATM 73 N UNK 0 14.066 1.901 0.000 0.00 0.00 N+0 HETATM 74 C UNK 0 15.531 1.425 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 15.531 -0.115 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 16.865 -0.885 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 18.198 -0.115 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 18.198 1.425 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 16.865 2.195 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 11.608 -3.840 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 10.102 -4.161 0.000 0.00 0.00 O+0 HETATM 82 N UNK 0 12.639 -4.985 0.000 0.00 0.00 N+0 HETATM 83 C UNK 0 12.163 -6.449 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 13.193 -7.594 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 14.700 -7.274 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 15.176 -5.809 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 16.682 -5.489 0.000 0.00 0.00 C+0 HETATM 88 N UNK 0 17.712 -6.633 0.000 0.00 0.00 N+0 HETATM 89 C UNK 0 10.657 -6.770 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 9.626 -5.625 0.000 0.00 0.00 O+0 HETATM 91 N UNK 0 10.181 -8.234 0.000 0.00 0.00 N+0 HETATM 92 C UNK 0 8.674 -8.554 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 9.705 -9.699 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 9.229 -11.163 0.000 0.00 0.00 C+0 HETATM 95 O UNK 0 11.211 -9.379 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 8.198 -10.019 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 8.359 -11.551 0.000 0.00 0.00 O+0 HETATM 98 N UNK 0 6.692 -10.339 0.000 0.00 0.00 N+0 HETATM 99 C UNK 0 6.771 -14.413 0.000 0.00 0.00 C+0 HETATM 100 O UNK 0 8.277 -14.093 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 6.295 -15.878 0.000 0.00 0.00 O+0 CONECT 2 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 99 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 98 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 54 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 26 CONECT 19 18 20 CONECT 20 19 21 25 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 20 CONECT 26 18 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 CONECT 30 29 31 53 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 38 CONECT 34 33 35 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 CONECT 38 33 39 CONECT 39 38 40 CONECT 40 39 41 45 CONECT 41 40 42 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 CONECT 45 40 46 CONECT 46 45 47 CONECT 47 46 48 52 CONECT 48 47 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 CONECT 52 47 53 CONECT 53 52 30 CONECT 54 14 55 56 CONECT 55 54 CONECT 56 54 57 CONECT 57 56 58 66 CONECT 58 57 59 CONECT 59 58 60 65 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 CONECT 65 64 59 CONECT 66 57 67 68 CONECT 67 66 CONECT 68 66 69 CONECT 69 68 70 80 CONECT 70 69 71 CONECT 71 70 72 75 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 79 CONECT 75 74 71 76 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 79 CONECT 79 78 74 CONECT 80 69 81 82 CONECT 81 80 CONECT 82 80 83 CONECT 83 82 84 89 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 86 88 CONECT 88 87 CONECT 89 83 90 91 CONECT 90 89 CONECT 91 89 92 CONECT 92 91 93 96 CONECT 93 92 94 95 CONECT 94 93 CONECT 95 93 CONECT 96 92 97 98 CONECT 97 96 CONECT 98 96 9 CONECT 99 5 100 101 CONECT 100 99 CONECT 101 99 MASTER 0 0 0 0 0 0 0 0 101 0 210 0 END 3D PDB for HMDB0304898 (Lutetium Lu 177 Dotatate)COMPND HMDB0304898 HETATM 1 C1 UNL 1 -4.424 9.185 0.546 1.00 0.00 C HETATM 2 C2 UNL 1 -4.067 7.718 0.588 1.00 0.00 C HETATM 3 O1 UNL 1 -4.203 7.282 1.920 1.00 0.00 O HETATM 4 C3 UNL 1 -4.948 6.921 -0.299 1.00 0.00 C HETATM 5 N1 UNL 1 -4.621 5.487 -0.284 1.00 0.00 N HETATM 6 C4 UNL 1 -5.425 4.573 -1.000 1.00 0.00 C HETATM 7 O2 UNL 1 -6.424 5.054 -1.629 1.00 0.00 O HETATM 8 C5 UNL 1 -5.139 3.109 -1.050 1.00 0.00 C HETATM 9 C6 UNL 1 -3.681 2.911 -0.966 1.00 0.00 C HETATM 10 S1 UNL 1 -3.019 2.135 -2.478 1.00 0.00 S HETATM 11 S2 UNL 1 -0.881 1.909 -2.193 1.00 0.00 S HETATM 12 C7 UNL 1 -0.720 0.753 -0.763 1.00 0.00 C HETATM 13 C8 UNL 1 -0.436 1.570 0.466 1.00 0.00 C HETATM 14 N2 UNL 1 0.960 1.400 0.838 1.00 0.00 N HETATM 15 C9 UNL 1 2.092 1.110 0.135 1.00 0.00 C HETATM 16 O3 UNL 1 2.167 0.969 -1.104 1.00 0.00 O HETATM 17 C10 UNL 1 3.359 0.936 0.907 1.00 0.00 C HETATM 18 C11 UNL 1 3.056 -0.253 1.841 1.00 0.00 C HETATM 19 C12 UNL 1 4.225 -0.587 2.688 1.00 0.00 C HETATM 20 C13 UNL 1 4.450 0.173 3.845 1.00 0.00 C HETATM 21 C14 UNL 1 5.494 -0.071 4.699 1.00 0.00 C HETATM 22 C15 UNL 1 6.342 -1.106 4.393 1.00 0.00 C HETATM 23 C16 UNL 1 6.163 -1.884 3.262 1.00 0.00 C HETATM 24 C17 UNL 1 5.103 -1.616 2.421 1.00 0.00 C HETATM 25 N3 UNL 1 4.548 0.732 0.173 1.00 0.00 N HETATM 26 C18 UNL 1 4.915 -0.347 -0.642 1.00 0.00 C HETATM 27 O4 UNL 1 4.079 -1.284 -0.815 1.00 0.00 O HETATM 28 C19 UNL 1 6.218 -0.487 -1.322 1.00 0.00 C HETATM 29 N4 UNL 1 7.156 0.541 -1.069 1.00 0.00 N HETATM 30 C20 UNL 1 7.664 0.599 0.278 1.00 0.00 C HETATM 31 C21 UNL 1 8.943 -0.115 0.524 1.00 0.00 C HETATM 32 N5 UNL 1 10.110 0.578 0.875 1.00 0.00 N HETATM 33 C22 UNL 1 9.942 1.640 1.801 1.00 0.00 C HETATM 34 C23 UNL 1 9.402 2.908 1.368 1.00 0.00 C HETATM 35 O5 UNL 1 9.371 3.400 0.208 1.00 0.00 O HETATM 36 O6 UNL 1 8.826 3.736 2.374 1.00 0.00 O1- HETATM 37 C24 UNL 1 11.165 -0.307 1.308 1.00 0.00 C HETATM 38 C25 UNL 1 11.533 -1.401 0.348 1.00 0.00 C HETATM 39 N6 UNL 1 12.540 -1.103 -0.578 1.00 0.00 N HETATM 40 C26 UNL 1 13.858 -0.996 -0.102 1.00 0.00 C HETATM 41 C27 UNL 1 14.969 -0.791 -0.993 1.00 0.00 C HETATM 42 O7 UNL 1 16.098 -0.460 -0.501 1.00 0.00 O HETATM 43 O8 UNL 1 14.926 -0.923 -2.351 1.00 0.00 O1- HETATM 44 C28 UNL 1 12.347 -1.085 -1.940 1.00 0.00 C HETATM 45 C29 UNL 1 10.971 -1.139 -2.492 1.00 0.00 C HETATM 46 N7 UNL 1 10.235 0.031 -2.638 1.00 0.00 N HETATM 47 C30 UNL 1 10.775 1.197 -3.189 1.00 0.00 C HETATM 48 C31 UNL 1 11.752 1.975 -2.451 1.00 0.00 C HETATM 49 O9 UNL 1 12.429 2.846 -3.104 1.00 0.00 O HETATM 50 O10 UNL 1 12.060 1.907 -1.106 1.00 0.00 O1- HETATM 51 C32 UNL 1 8.814 -0.117 -2.797 1.00 0.00 C HETATM 52 C33 UNL 1 7.998 0.943 -2.123 1.00 0.00 C HETATM 53 C34 UNL 1 -1.292 1.280 1.638 1.00 0.00 C HETATM 54 O11 UNL 1 -1.973 2.221 2.135 1.00 0.00 O HETATM 55 N8 UNL 1 -1.405 0.009 2.254 1.00 0.00 N HETATM 56 C35 UNL 1 -1.737 -1.250 1.564 1.00 0.00 C HETATM 57 C36 UNL 1 -0.453 -1.968 1.143 1.00 0.00 C HETATM 58 C37 UNL 1 -0.781 -3.185 0.362 1.00 0.00 C HETATM 59 C38 UNL 1 -0.926 -4.454 0.859 1.00 0.00 C HETATM 60 C39 UNL 1 -1.279 -5.508 -0.014 1.00 0.00 C HETATM 61 C40 UNL 1 -1.484 -5.313 -1.347 1.00 0.00 C HETATM 62 O12 UNL 1 -1.839 -6.369 -2.203 1.00 0.00 O HETATM 63 C41 UNL 1 -1.338 -4.041 -1.848 1.00 0.00 C HETATM 64 C42 UNL 1 -0.990 -2.997 -0.996 1.00 0.00 C HETATM 65 C43 UNL 1 -2.358 -2.125 2.630 1.00 0.00 C HETATM 66 O13 UNL 1 -1.501 -2.638 3.442 1.00 0.00 O HETATM 67 N9 UNL 1 -3.674 -2.443 2.863 1.00 0.00 N HETATM 68 C44 UNL 1 -4.801 -2.621 1.910 1.00 0.00 C HETATM 69 C45 UNL 1 -4.283 -3.433 0.788 1.00 0.00 C HETATM 70 C46 UNL 1 -5.250 -3.867 -0.256 1.00 0.00 C HETATM 71 C47 UNL 1 -5.529 -3.315 -1.483 1.00 0.00 C HETATM 72 N10 UNL 1 -6.464 -4.065 -2.099 1.00 0.00 N HETATM 73 C48 UNL 1 -6.789 -5.084 -1.297 1.00 0.00 C HETATM 74 C49 UNL 1 -7.677 -6.122 -1.500 1.00 0.00 C HETATM 75 C50 UNL 1 -7.800 -7.071 -0.486 1.00 0.00 C HETATM 76 C51 UNL 1 -7.063 -6.978 0.676 1.00 0.00 C HETATM 77 C52 UNL 1 -6.176 -5.922 0.855 1.00 0.00 C HETATM 78 C53 UNL 1 -6.065 -4.996 -0.152 1.00 0.00 C HETATM 79 C54 UNL 1 -5.250 -1.237 1.520 1.00 0.00 C HETATM 80 O14 UNL 1 -4.586 -0.337 2.229 1.00 0.00 O HETATM 81 N11 UNL 1 -6.149 -0.732 0.637 1.00 0.00 N HETATM 82 C55 UNL 1 -7.578 -0.504 0.644 1.00 0.00 C HETATM 83 C56 UNL 1 -8.331 -1.091 1.790 1.00 0.00 C HETATM 84 C57 UNL 1 -9.777 -0.700 1.662 1.00 0.00 C HETATM 85 C58 UNL 1 -10.474 -1.211 0.454 1.00 0.00 C HETATM 86 C59 UNL 1 -10.626 -2.683 0.332 1.00 0.00 C HETATM 87 N12 UNL 1 -9.417 -3.449 0.277 1.00 0.00 N HETATM 88 C60 UNL 1 -7.763 0.972 0.731 1.00 0.00 C HETATM 89 O15 UNL 1 -7.549 1.503 1.882 1.00 0.00 O HETATM 90 N13 UNL 1 -8.149 1.816 -0.318 1.00 0.00 N HETATM 91 C61 UNL 1 -8.125 1.556 -1.720 1.00 0.00 C HETATM 92 C62 UNL 1 -9.518 1.724 -2.343 1.00 0.00 C HETATM 93 C63 UNL 1 -10.084 3.100 -2.120 1.00 0.00 C HETATM 94 O16 UNL 1 -9.403 1.474 -3.696 1.00 0.00 O HETATM 95 C64 UNL 1 -7.090 2.283 -2.486 1.00 0.00 C HETATM 96 O17 UNL 1 -7.526 2.809 -3.596 1.00 0.00 O HETATM 97 N14 UNL 1 -5.755 2.480 -2.198 1.00 0.00 N HETATM 98 C65 UNL 1 -4.620 7.319 -1.753 1.00 0.00 C HETATM 99 O18 UNL 1 -4.131 6.506 -2.527 1.00 0.00 O HETATM 100 O19 UNL 1 -4.933 8.642 -2.063 1.00 0.00 O HETATM 101 LU1 UNL 1 0.000 0.000 0.000 1.00 0.00 LU3+ HETATM 102 H1 UNL 1 -4.096 9.707 1.481 1.00 0.00 H HETATM 103 H2 UNL 1 -3.901 9.724 -0.286 1.00 0.00 H HETATM 104 H3 UNL 1 -5.511 9.318 0.452 1.00 0.00 H HETATM 105 H4 UNL 1 -2.985 7.645 0.294 1.00 0.00 H HETATM 106 H5 UNL 1 -5.018 6.751 1.978 1.00 0.00 H HETATM 107 H6 UNL 1 -6.011 7.055 -0.154 1.00 0.00 H HETATM 108 H7 UNL 1 -3.810 5.157 0.256 1.00 0.00 H HETATM 109 H8 UNL 1 -5.584 2.690 -0.100 1.00 0.00 H HETATM 110 H9 UNL 1 -3.355 2.276 -0.117 1.00 0.00 H HETATM 111 H10 UNL 1 -3.089 3.859 -0.880 1.00 0.00 H HETATM 112 H11 UNL 1 0.164 0.128 -1.067 1.00 0.00 H HETATM 113 H12 UNL 1 -1.632 0.146 -0.729 1.00 0.00 H HETATM 114 H13 UNL 1 -0.515 2.614 0.127 1.00 0.00 H HETATM 115 H14 UNL 1 1.079 1.550 1.910 1.00 0.00 H HETATM 116 H15 UNL 1 3.508 1.786 1.626 1.00 0.00 H HETATM 117 H16 UNL 1 2.209 -0.018 2.503 1.00 0.00 H HETATM 118 H17 UNL 1 2.754 -1.100 1.204 1.00 0.00 H HETATM 119 H18 UNL 1 3.785 0.986 4.089 1.00 0.00 H HETATM 120 H19 UNL 1 5.666 0.532 5.598 1.00 0.00 H HETATM 121 H20 UNL 1 7.167 -1.331 5.033 1.00 0.00 H HETATM 122 H21 UNL 1 6.852 -2.713 3.012 1.00 0.00 H HETATM 123 H22 UNL 1 4.926 -2.227 1.528 1.00 0.00 H HETATM 124 H23 UNL 1 5.269 1.518 0.223 1.00 0.00 H HETATM 125 H24 UNL 1 6.636 -1.459 -1.051 1.00 0.00 H HETATM 126 H25 UNL 1 6.042 -0.516 -2.444 1.00 0.00 H HETATM 127 H26 UNL 1 7.559 1.594 0.712 1.00 0.00 H HETATM 128 H27 UNL 1 6.884 -0.012 0.900 1.00 0.00 H HETATM 129 H28 UNL 1 9.085 -0.841 -0.323 1.00 0.00 H HETATM 130 H29 UNL 1 8.742 -0.800 1.452 1.00 0.00 H HETATM 131 H30 UNL 1 10.939 1.822 2.299 1.00 0.00 H HETATM 132 H31 UNL 1 9.296 1.298 2.682 1.00 0.00 H HETATM 133 H32 UNL 1 12.069 0.353 1.417 1.00 0.00 H HETATM 134 H33 UNL 1 10.880 -0.737 2.293 1.00 0.00 H HETATM 135 H34 UNL 1 10.656 -1.964 -0.047 1.00 0.00 H HETATM 136 H35 UNL 1 12.000 -2.205 1.050 1.00 0.00 H HETATM 137 H36 UNL 1 14.059 -1.878 0.625 1.00 0.00 H HETATM 138 H37 UNL 1 13.860 -0.147 0.686 1.00 0.00 H HETATM 139 H38 UNL 1 12.879 -2.009 -2.403 1.00 0.00 H HETATM 140 H39 UNL 1 12.864 -0.222 -2.418 1.00 0.00 H HETATM 141 H40 UNL 1 10.348 -1.941 -2.019 1.00 0.00 H HETATM 142 H41 UNL 1 11.096 -1.551 -3.559 1.00 0.00 H HETATM 143 H42 UNL 1 9.899 1.902 -3.385 1.00 0.00 H HETATM 144 H43 UNL 1 11.183 1.034 -4.222 1.00 0.00 H HETATM 145 H44 UNL 1 8.625 -0.075 -3.910 1.00 0.00 H HETATM 146 H45 UNL 1 8.493 -1.121 -2.508 1.00 0.00 H HETATM 147 H46 UNL 1 7.437 1.488 -2.942 1.00 0.00 H HETATM 148 H47 UNL 1 8.715 1.713 -1.747 1.00 0.00 H HETATM 149 H48 UNL 1 -1.246 -0.097 3.297 1.00 0.00 H HETATM 150 H49 UNL 1 -2.454 -1.083 0.783 1.00 0.00 H HETATM 151 H50 UNL 1 0.311 -1.335 0.710 1.00 0.00 H HETATM 152 H51 UNL 1 -0.051 -2.383 2.135 1.00 0.00 H HETATM 153 H52 UNL 1 -0.754 -4.659 1.891 1.00 0.00 H HETATM 154 H53 UNL 1 -1.384 -6.491 0.382 1.00 0.00 H HETATM 155 H54 UNL 1 -2.801 -6.592 -2.351 1.00 0.00 H HETATM 156 H55 UNL 1 -1.493 -3.874 -2.896 1.00 0.00 H HETATM 157 H56 UNL 1 -0.885 -2.013 -1.415 1.00 0.00 H HETATM 158 H57 UNL 1 -4.008 -2.590 3.892 1.00 0.00 H HETATM 159 H58 UNL 1 -5.587 -3.169 2.444 1.00 0.00 H HETATM 160 H59 UNL 1 -3.527 -2.828 0.228 1.00 0.00 H HETATM 161 H60 UNL 1 -3.817 -4.387 1.168 1.00 0.00 H HETATM 162 H61 UNL 1 -5.089 -2.423 -1.901 1.00 0.00 H HETATM 163 H62 UNL 1 -6.840 -3.843 -3.046 1.00 0.00 H HETATM 164 H63 UNL 1 -8.243 -6.176 -2.400 1.00 0.00 H HETATM 165 H64 UNL 1 -8.511 -7.880 -0.682 1.00 0.00 H HETATM 166 H65 UNL 1 -7.184 -7.721 1.420 1.00 0.00 H HETATM 167 H66 UNL 1 -5.607 -5.854 1.764 1.00 0.00 H HETATM 168 H67 UNL 1 -5.721 -0.363 -0.302 1.00 0.00 H HETATM 169 H68 UNL 1 -8.034 -0.859 -0.307 1.00 0.00 H HETATM 170 H69 UNL 1 -8.284 -2.191 1.854 1.00 0.00 H HETATM 171 H70 UNL 1 -7.971 -0.643 2.761 1.00 0.00 H HETATM 172 H71 UNL 1 -9.879 0.424 1.630 1.00 0.00 H HETATM 173 H72 UNL 1 -10.289 -1.092 2.579 1.00 0.00 H HETATM 174 H73 UNL 1 -11.503 -0.743 0.333 1.00 0.00 H HETATM 175 H74 UNL 1 -9.960 -0.877 -0.501 1.00 0.00 H HETATM 176 H75 UNL 1 -11.295 -3.126 1.107 1.00 0.00 H HETATM 177 H76 UNL 1 -11.175 -2.891 -0.638 1.00 0.00 H HETATM 178 H77 UNL 1 -9.385 -4.207 1.006 1.00 0.00 H HETATM 179 H78 UNL 1 -9.247 -3.841 -0.683 1.00 0.00 H HETATM 180 H79 UNL 1 -8.516 2.786 -0.048 1.00 0.00 H HETATM 181 H80 UNL 1 -7.956 0.434 -1.815 1.00 0.00 H HETATM 182 H81 UNL 1 -10.235 1.012 -1.893 1.00 0.00 H HETATM 183 H82 UNL 1 -9.215 3.803 -2.009 1.00 0.00 H HETATM 184 H83 UNL 1 -10.691 3.490 -2.947 1.00 0.00 H HETATM 185 H84 UNL 1 -10.618 3.168 -1.132 1.00 0.00 H HETATM 186 H85 UNL 1 -9.679 2.248 -4.242 1.00 0.00 H HETATM 187 H86 UNL 1 -5.054 2.120 -2.936 1.00 0.00 H HETATM 188 H87 UNL 1 -5.553 8.825 -2.856 1.00 0.00 H CONECT 1 2 102 103 104 CONECT 2 3 4 105 CONECT 3 106 CONECT 4 5 98 107 CONECT 5 6 108 CONECT 6 7 7 8 CONECT 8 9 97 109 CONECT 9 10 110 111 CONECT 10 11 CONECT 11 12 CONECT 12 13 112 113 CONECT 13 14 53 114 CONECT 14 15 115 CONECT 15 16 16 17 CONECT 17 18 25 116 CONECT 18 19 117 118 CONECT 19 20 20 24 CONECT 20 21 119 CONECT 21 22 22 120 CONECT 22 23 121 CONECT 23 24 24 122 CONECT 24 123 CONECT 25 26 124 CONECT 26 27 27 28 CONECT 28 29 125 126 CONECT 29 30 52 CONECT 30 31 127 128 CONECT 31 32 129 130 CONECT 32 33 37 CONECT 33 34 131 132 CONECT 34 35 35 36 CONECT 37 38 133 134 CONECT 38 39 135 136 CONECT 39 40 44 CONECT 40 41 137 138 CONECT 41 42 42 43 CONECT 44 45 139 140 CONECT 45 46 141 142 CONECT 46 47 51 CONECT 47 48 143 144 CONECT 48 49 49 50 CONECT 51 52 145 146 CONECT 52 147 148 CONECT 53 54 54 55 CONECT 55 56 149 CONECT 56 57 65 150 CONECT 57 58 151 152 CONECT 58 59 59 64 CONECT 59 60 153 CONECT 60 61 61 154 CONECT 61 62 63 CONECT 62 155 CONECT 63 64 64 156 CONECT 64 157 CONECT 65 66 66 67 CONECT 67 68 158 CONECT 68 69 79 159 CONECT 69 70 160 161 CONECT 70 71 71 78 CONECT 71 72 162 CONECT 72 73 163 CONECT 73 74 74 78 CONECT 74 75 164 CONECT 75 76 76 165 CONECT 76 77 166 CONECT 77 78 78 167 CONECT 79 80 80 81 CONECT 81 82 168 CONECT 82 83 88 169 CONECT 83 84 170 171 CONECT 84 85 172 173 CONECT 85 86 174 175 CONECT 86 87 176 177 CONECT 87 178 179 CONECT 88 89 89 90 CONECT 90 91 180 CONECT 91 92 95 181 CONECT 92 93 94 182 CONECT 93 183 184 185 CONECT 94 186 CONECT 95 96 96 97 CONECT 97 187 CONECT 98 99 99 100 CONECT 100 188 END SMILES for HMDB0304898 (Lutetium Lu 177 Dotatate)[177Lu+3].C[C@@H](O)[C@H](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)C(O)=O INCHI for HMDB0304898 (Lutetium Lu 177 Dotatate)InChI=1S/C65H90N14O19S2.Lu/c1-38(80)56-64(96)73-51(63(95)75-57(39(2)81)65(97)98)37-100-99-36-50(72-59(91)47(28-40-10-4-3-5-11-40)68-52(83)32-76-20-22-77(33-53(84)85)24-26-79(35-55(88)89)27-25-78(23-21-76)34-54(86)87)62(94)70-48(29-41-15-17-43(82)18-16-41)60(92)71-49(30-42-31-67-45-13-7-6-12-44(42)45)61(93)69-46(58(90)74-56)14-8-9-19-66;/h3-7,10-13,15-18,31,38-39,46-51,56-57,67,80-82H,8-9,14,19-30,32-37,66H2,1-2H3,(H,68,83)(H,69,93)(H,70,94)(H,71,92)(H,72,91)(H,73,96)(H,74,90)(H,75,95)(H,84,85)(H,86,87)(H,88,89)(H,97,98);/q;+3/p-3/t38-,39-,46+,47-,48+,49-,50+,51+,56+,57+;/m1./s1/i;1+2 3D Structure for HMDB0304898 (Lutetium Lu 177 Dotatate) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C65H87LuN14O19S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1609.55 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1608.515088972 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (177Lu)lutetium(3+) ion 2-[4-({[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(1S,2R)-1-carboxy-2-hydroxypropyl]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 | (177Lu)lutetium(3+) ion [4-({[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(1S,2R)-1-carboxy-2-hydroxypropyl]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 | [177Lu+3].C[C@@H](O)[C@H](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)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C65H90N14O19S2.Lu/c1-38(80)56-64(96)73-51(63(95)75-57(39(2)81)65(97)98)37-100-99-36-50(72-59(91)47(28-40-10-4-3-5-11-40)68-52(83)32-76-20-22-77(33-53(84)85)24-26-79(35-55(88)89)27-25-78(23-21-76)34-54(86)87)62(94)70-48(29-41-15-17-43(82)18-16-41)60(92)71-49(30-42-31-67-45-13-7-6-12-44(42)45)61(93)69-46(58(90)74-56)14-8-9-19-66;/h3-7,10-13,15-18,31,38-39,46-51,56-57,67,80-82H,8-9,14,19-30,32-37,66H2,1-2H3,(H,68,83)(H,69,93)(H,70,94)(H,71,92)(H,72,91)(H,73,96)(H,74,90)(H,75,95)(H,84,85)(H,86,87)(H,88,89)(H,97,98);/q;+3/p-3/t38-,39-,46+,47-,48+,49-,50+,51+,56+,57+;/m1./s1/i;1+2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MXDPZUIOZWKRAA-PRDSJKGBSA-K | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organic sulfuric acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Arylsulfates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Phenylsulfates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aromatic homomonocyclic 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | DB13985 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 32699095 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 76966897 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
