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Showing metabocard for Somatostatin (HMDB0013072)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2009-07-25 00:12:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-14 15:18:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0013072 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Somatostatin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Somatostatin belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. In humans, somatostatin is involved in the pancreas function - delta cell pathway. Somatostatin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Somatostatin. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0013072 (Somatostatin)
Mrv1652303102016492D
116121 0 0 1 0 999 V2000
2.3806 -8.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.4117 -9.3703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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5.6778 -8.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0603 -9.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for HMDB0013072 (Somatostatin)HMDB0013072
RDKit 3D
Somatostatin
222227 0 0 0 0 0 0 0 0999 V2000
-3.6452 9.4905 1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5037 8.5058 1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.8238 0.7020 -0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0638 0.9340 -1.1744 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0672 1.9132 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0404 2.9492 -0.0660 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2531 3.3222 1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5637 2.7205 2.1657 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2320 4.3684 1.6224 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2334 4.5014 3.0881 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6024 3.3730 3.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9202 2.2737 3.2964 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6176 3.4800 5.3359 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9984 3.1375 5.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2498 4.8088 5.7457 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3221 2.5244 -1.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4989 4.3390 -1.6500 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6661 5.2079 -1.0883 S 0 0 0 0 0 0 0 0 0 0 0 0
4.4015 6.8371 -1.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5581 7.6379 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0731 7.5873 -1.1714 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7946 8.4406 -2.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2078 7.9938 -3.3294 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1997 9.7622 -2.3079 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.5259 4.9147 -2.8526 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.5674 -3.9956 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.4301 -7.2918 -3.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4091 -2.5315 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9682 -2.3052 -2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.5372 0.1442 -3.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.7242 -2.0228 -5.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.3937 -3.1116 -3.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5421 -2.4595 -5.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2891 -3.5829 -5.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8932 -1.2926 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4655 1.7480 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5938 3.4254 -0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2481 3.9886 1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0429 5.3363 1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9758 5.3859 3.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8845 2.7331 5.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3684 3.9587 6.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9586 2.1726 6.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7501 3.0588 5.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2653 5.0460 5.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9428 5.5064 5.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6899 2.1185 -2.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2525 2.2634 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4202 7.3008 -1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9338 6.7917 -2.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7382 7.3303 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8836 8.6927 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5335 8.0532 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7307 10.1953 -3.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5684 4.5567 -0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
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6 8 1 0
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10 11 2 0
11 12 1 0
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8 16 1 0
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109111 1 0
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112113 1 0
111114 1 0
114115 1 0
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115 4 1 0
15 10 1 0
45 37 1 0
56 51 1 0
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2120 1 0
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31149 1 0
31150 1 0
32151 1 0
35152 1 6
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111218 1 1
112219 1 0
112220 1 0
113221 1 0
114222 1 0
M END
3D SDF for HMDB0013072 (Somatostatin)
Mrv1652303102016492D
116121 0 0 1 0 999 V2000
2.3806 -8.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2049 -8.6052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6466 -7.9084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5874 -9.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1456 -10.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4117 -9.3703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8534 -8.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6778 -8.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0603 -9.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1195 -8.0110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9438 -8.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0442 -7.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2747 -6.4342 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.6292 -5.6892 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.0987 -5.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6709 -4.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3310 -3.9217 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0620 -3.5391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8449 -3.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6484 -2.4776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6593 -3.1475 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5940 -2.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2735 -1.8572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4843 -3.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.2986 -3.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4969 -2.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0808 -3.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8108 -3.9282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4697 -4.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0176 -3.8077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0405 -5.0203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6802 -4.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4512 -4.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0910 -4.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8620 -4.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9934 -5.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3537 -5.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5826 -5.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5084 -5.6998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8612 -6.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6329 -6.1540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0898 -7.2383 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.1882 -8.0574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.1541 -8.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9729 -8.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9881 -9.6898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.7802 -9.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9767 -10.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7689 -10.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9653 -11.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7575 -11.9838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.6946 -10.4609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.2812 -11.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9596 -11.6443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7587 -11.8133 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3531 -12.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1457 -12.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4267 -11.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2513 -11.4088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.4799 -12.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2219 -12.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2807 -13.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5974 -13.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8554 -13.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7966 -12.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1405 -12.3596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.4427 -12.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8252 -13.5307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6834 -13.1222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9437 -13.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3959 -14.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6562 -15.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1084 -15.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3002 -15.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0399 -14.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5878 -14.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8821 -13.3187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0597 -13.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0587 -14.2091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2375 -13.3167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1041 -14.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3324 -14.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1991 -15.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4274 -15.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7889 -15.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9223 -14.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6940 -13.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4367 -13.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6780 -12.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2938 -13.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9813 -12.3523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4849 -13.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6660 -12.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3435 -12.1514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1697 -13.5698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3644 -11.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8434 -11.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1639 -11.6327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4317 -10.4498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6860 -10.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0076 -10.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2618 -10.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5834 -10.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8376 -10.5693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1401 -9.6781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9761 -8.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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114116 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0013072
> <DATABASE_NAME>
hmdb
> <SMILES>
C[C@H](O)[C@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)C(CSSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(NC(=O)[C@@H](CC2=CC=CC=C2)NC1=O)C(C)O)C(O)=O)NC(=O)CNC(=O)[C@@H](C)N
> <INCHI_IDENTIFIER>
InChI=1S/C77H106N18O19S2/c1-42(80)65(101)83-39-62(100)84-60-41-116-115-32-29-53(77(113)114)87-73(109)59(40-96)93-76(112)64(44(3)98)95-72(108)56(35-47-23-11-6-12-24-47)92-75(111)63(43(2)97)94-67(103)52(28-16-18-31-79)85-70(106)57(36-48-38-82-50-26-14-13-25-49(48)50)90-69(105)55(34-46-21-9-5-10-22-46)88-68(104)54(33-45-19-7-4-8-20-45)89-71(107)58(37-61(81)99)91-66(102)51(86-74(60)110)27-15-17-30-78/h4-14,19-26,38,42-44,51-60,63-64,82,96-98H,15-18,27-37,39-41,78-80H2,1-3H3,(H2,81,99)(H,83,101)(H,84,100)(H,85,106)(H,86,110)(H,87,109)(H,88,104)(H,89,107)(H,90,105)(H,91,102)(H,92,111)(H,93,112)(H,94,103)(H,95,108)(H,113,114)/t42-,43+,44?,51-,52-,53+,54-,55-,56-,57-,58-,59-,60?,63-,64?/m1/s1
> <INCHI_KEY>
KTEPWBJBSMMZIC-LJTSQLRWSA-N
> <FORMULA>
C77H106N18O19S2
> <MOLECULAR_WEIGHT>
1651.905
> <EXACT_MASS>
1650.73230468
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
222
> <JCHEM_AVERAGE_POLARIZABILITY>
168.82193981102392
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5S,8R,14R,17R,20R,23R,26R,29R,32R,35R)-20,35-bis(4-aminobutyl)-38-{2-[(2R)-2-aminopropanamido]acetamido}-14,26,29-tribenzyl-32-(carbamoylmethyl)-11-(1-hydroxyethyl)-17-[(1S)-1-hydroxyethyl]-8-(hydroxymethyl)-23-[(1H-indol-3-yl)methyl]-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-1,2-dithia-6,9,12,15,18,21,24,27,30,33,36-undecaazacyclononatriacontane-5-carboxylic acid
> <ALOGPS_LOGP>
-1.81
> <JCHEM_LOGP>
-7.944072403972267
> <ALOGPS_LOGS>
-4.91
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
11.455930509384988
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0124599583263905
> <JCHEM_PKA_STRONGEST_BASIC>
10.469825208737547
> <JCHEM_POLAR_SURFACE_AREA>
613.2299999999999
> <JCHEM_REFRACTIVITY>
425.01500000000016
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.05e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5S,8R,14R,17R,20R,23R,26R,29R,32R,35R)-20,35-bis(4-aminobutyl)-38-{2-[(2R)-2-aminopropanamido]acetamido}-14,26,29-tribenzyl-32-(carbamoylmethyl)-11-(1-hydroxyethyl)-17-[(1S)-1-hydroxyethyl]-8-(hydroxymethyl)-23-(1H-indol-3-ylmethyl)-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-1,2-dithia-6,9,12,15,18,21,24,27,30,33,36-undecaazacyclononatriacontane-5-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0013072 (Somatostatin)HMDB0013072
RDKit 3D
Somatostatin
222227 0 0 0 0 0 0 0 0999 V2000
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4.6819 -8.8562 0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0829 -10.7063 0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6895 -10.2211 0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1657 -7.9079 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8780 -5.5958 -2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5463 -4.6824 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4942 -3.7790 -3.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4676 -4.4435 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1178 -5.9662 -4.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4301 -7.2918 -3.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4091 -2.5315 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9682 -2.3052 -2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6704 -1.4972 -3.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5372 0.1442 -3.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9313 0.1375 -4.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0162 0.5168 -3.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0712 -0.9056 -5.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7242 -2.0228 -5.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6633 -1.8550 -2.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3937 -3.1116 -3.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5421 -2.4595 -5.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2891 -3.5829 -5.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8932 -1.2926 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4655 1.7480 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5938 3.4254 -0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2481 3.9886 1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0429 5.3363 1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9758 5.3859 3.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8845 2.7331 5.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3684 3.9587 6.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9586 2.1726 6.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7501 3.0588 5.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2653 5.0460 5.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9428 5.5064 5.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6899 2.1185 -2.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2525 2.2634 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4202 7.3008 -1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9338 6.7917 -2.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7382 7.3303 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8836 8.6927 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5335 8.0532 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7307 10.1953 -3.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2128 5.4983 -0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8112 7.4355 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2686 6.8466 -3.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7359 5.1673 -3.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0683 7.6503 -2.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5684 4.5567 -0.7297 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 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
8 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
19 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
26 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 2 0
38 39 1 0
39 40 1 0
40 41 2 0
41 42 1 0
42 43 2 0
43 44 1 0
44 45 2 0
35 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 2 0
49 57 1 0
57 58 1 0
58 59 2 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 2 0
63 64 1 0
64 65 2 0
65 66 1 0
66 67 2 0
60 68 1 0
68 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
73 75 2 0
71 76 1 0
76 77 1 0
77 78 2 0
77 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
79 85 1 0
85 86 1 0
86 87 2 0
86 88 1 0
88 89 1 0
89 90 1 0
90 91 2 0
90 92 1 0
92 93 1 0
93 94 1 0
94 95 2 0
94 96 1 0
96 97 1 0
96 98 1 0
88 99 1 0
99100 1 0
100101 1 0
101102 1 0
102103 1 0
103104 1 0
104105 1 0
105106 2 0
105107 1 0
104108 1 0
108109 1 0
109110 2 0
109111 1 0
111112 1 0
112113 1 0
111114 1 0
114115 1 0
115116 2 0
115 4 1 0
15 10 1 0
45 37 1 0
56 51 1 0
67 62 1 0
45 40 1 0
1117 1 0
1118 1 0
1119 1 0
2120 1 0
3121 1 0
4122 1 0
5123 1 0
8124 1 1
9125 1 0
9126 1 0
11127 1 0
12128 1 0
13129 1 0
14130 1 0
15131 1 0
16132 1 0
19133 1 1
20134 1 1
21135 1 0
21136 1 0
21137 1 0
22138 1 0
23139 1 0
26140 1 1
27141 1 0
27142 1 0
28143 1 0
28144 1 0
29145 1 0
29146 1 0
30147 1 0
30148 1 0
31149 1 0
31150 1 0
32151 1 0
35152 1 6
36153 1 0
36154 1 0
38155 1 0
39156 1 0
41157 1 0
42158 1 0
43159 1 0
44160 1 0
46161 1 0
49162 1 1
50163 1 0
50164 1 0
52165 1 0
53166 1 0
54167 1 0
55168 1 0
56169 1 0
57170 1 0
60171 1 1
61172 1 0
61173 1 0
63174 1 0
64175 1 0
65176 1 0
66177 1 0
67178 1 0
68179 1 0
71180 1 1
72181 1 0
72182 1 0
74183 1 0
74184 1 0
76185 1 0
79186 1 6
80187 1 0
80188 1 0
81189 1 0
81190 1 0
82191 1 0
82192 1 0
83193 1 0
83194 1 0
84195 1 0
84196 1 0
85197 1 0
88198 1 0
89199 1 0
92200 1 0
92201 1 0
93202 1 0
96203 1 1
97204 1 0
97205 1 0
97206 1 0
98207 1 0
98208 1 0
99209 1 0
99210 1 0
102211 1 0
102212 1 0
103213 1 0
103214 1 0
104215 1 1
107216 1 0
108217 1 0
111218 1 1
112219 1 0
112220 1 0
113221 1 0
114222 1 0
M END
PDB for HMDB0013072 (Somatostatin)HEADER PROTEIN 10-MAR-20 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 10-MAR-20 0 HETATM 1 C UNK 0 4.444 -15.999 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 5.982 -16.063 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 6.807 -14.762 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 6.696 -17.427 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 5.872 -18.728 0.000 0.00 0.00 O+0 HETATM 6 N UNK 0 8.235 -17.491 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 9.060 -16.191 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 10.599 -16.255 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 11.313 -17.619 0.000 0.00 0.00 O+0 HETATM 10 N UNK 0 11.423 -14.954 0.000 0.00 0.00 N+0 HETATM 11 C UNK 0 12.962 -15.018 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 13.149 -13.489 0.000 0.00 0.00 C+0 HETATM 13 S UNK 0 13.579 -12.011 0.000 0.00 0.00 S+0 HETATM 14 S UNK 0 14.241 -10.620 0.000 0.00 0.00 S+0 HETATM 15 C UNK 0 15.118 -9.353 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 16.186 -8.244 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 17.418 -7.321 0.000 0.00 0.00 C+0 HETATM 18 N UNK 0 18.782 -6.606 0.000 0.00 0.00 N+0 HETATM 19 C UNK 0 20.244 -6.121 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 19.877 -4.625 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 21.764 -5.875 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 21.642 -4.340 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 22.911 -3.467 0.000 0.00 0.00 O+0 HETATM 24 N UNK 0 23.304 -5.877 0.000 0.00 0.00 N+0 HETATM 25 C UNK 0 24.824 -6.126 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 25.194 -4.631 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 26.284 -6.615 0.000 0.00 0.00 C+0 HETATM 28 N UNK 0 27.647 -7.333 0.000 0.00 0.00 N+0 HETATM 29 C UNK 0 28.877 -8.259 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 29.900 -7.108 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 29.942 -9.371 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 31.136 -8.399 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 32.576 -8.946 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 33.770 -7.974 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 35.209 -8.522 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 35.454 -10.042 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 34.260 -11.015 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 32.821 -10.467 0.000 0.00 0.00 C+0 HETATM 39 N UNK 0 30.816 -10.640 0.000 0.00 0.00 N+0 HETATM 40 C UNK 0 31.474 -12.032 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 32.915 -11.487 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 31.901 -13.511 0.000 0.00 0.00 C+0 HETATM 43 N UNK 0 32.085 -15.040 0.000 0.00 0.00 N+0 HETATM 44 C UNK 0 32.021 -16.579 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 33.549 -16.767 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 31.711 -18.088 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 33.190 -18.518 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 33.557 -20.014 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 35.035 -20.444 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 35.402 -21.939 0.000 0.00 0.00 C+0 HETATM 51 N UNK 0 36.881 -22.370 0.000 0.00 0.00 N+0 HETATM 52 N UNK 0 31.163 -19.527 0.000 0.00 0.00 N+0 HETATM 53 C UNK 0 30.392 -20.860 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 31.658 -21.736 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 29.416 -22.051 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 30.526 -23.120 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 32.005 -22.693 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 32.530 -21.245 0.000 0.00 0.00 C+0 HETATM 59 N UNK 0 34.069 -21.296 0.000 0.00 0.00 N+0 HETATM 60 C UNK 0 34.496 -22.776 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 35.881 -23.449 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 35.991 -24.985 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 34.715 -25.848 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 33.330 -25.175 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 33.220 -23.639 0.000 0.00 0.00 C+0 HETATM 66 N UNK 0 28.262 -23.071 0.000 0.00 0.00 N+0 HETATM 67 C UNK 0 26.960 -23.893 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 27.674 -25.257 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 25.542 -24.495 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 26.028 -25.956 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 25.006 -27.108 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 25.492 -28.569 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 24.469 -29.720 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 22.960 -29.410 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 22.474 -27.949 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 23.497 -26.798 0.000 0.00 0.00 C+0 HETATM 77 N UNK 0 24.047 -24.862 0.000 0.00 0.00 N+0 HETATM 78 C UNK 0 22.511 -24.984 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 22.510 -26.524 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 20.977 -24.858 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 20.728 -26.378 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 19.287 -26.922 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 19.038 -28.442 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 17.598 -28.986 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 16.406 -28.011 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 16.655 -26.491 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 18.095 -25.947 0.000 0.00 0.00 C+0 HETATM 88 N UNK 0 19.482 -24.487 0.000 0.00 0.00 N+0 HETATM 89 C UNK 0 18.066 -23.882 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 17.348 -25.245 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 16.765 -23.058 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 15.838 -24.288 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 14.310 -24.100 0.000 0.00 0.00 C+0 HETATM 94 N UNK 0 13.708 -22.683 0.000 0.00 0.00 N+0 HETATM 95 O UNK 0 13.383 -25.330 0.000 0.00 0.00 O+0 HETATM 96 N UNK 0 15.614 -22.035 0.000 0.00 0.00 N+0 HETATM 97 C UNK 0 14.641 -20.841 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 13.373 -21.714 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 13.873 -19.506 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 12.481 -20.165 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 11.214 -19.288 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 9.822 -19.947 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 8.556 -19.071 0.000 0.00 0.00 C+0 HETATM 104 N UNK 0 7.164 -19.729 0.000 0.00 0.00 N+0 HETATM 105 N UNK 0 13.328 -18.066 0.000 0.00 0.00 N+0 HETATM 106 C UNK 0 13.022 -16.557 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 11.493 -16.740 0.000 0.00 0.00 O+0 HETATM 108 C UNK 0 33.410 -13.205 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 33.900 -11.745 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 34.430 -14.359 0.000 0.00 0.00 O+0 HETATM 111 C UNK 0 26.890 -5.199 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 25.966 -3.967 0.000 0.00 0.00 C+0 HETATM 113 O UNK 0 28.419 -5.015 0.000 0.00 0.00 O+0 HETATM 114 C UNK 0 16.596 -6.018 0.000 0.00 0.00 C+0 HETATM 115 O UNK 0 17.314 -4.655 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 15.058 -6.078 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 6 CONECT 5 4 CONECT 6 4 7 CONECT 7 6 8 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 CONECT 11 10 12 106 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 114 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 24 CONECT 22 21 23 CONECT 23 22 CONECT 24 21 25 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 111 CONECT 28 27 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 39 CONECT 32 31 33 CONECT 33 32 34 38 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 33 37 CONECT 39 31 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 108 CONECT 43 42 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 52 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 CONECT 52 46 53 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 66 CONECT 56 55 57 CONECT 57 56 58 65 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 65 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 57 60 64 CONECT 66 55 67 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 77 CONECT 70 69 71 CONECT 71 70 72 76 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 71 75 CONECT 77 69 78 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 88 CONECT 81 80 82 CONECT 82 81 83 87 CONECT 83 82 84 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 82 86 CONECT 88 80 89 CONECT 89 88 90 91 CONECT 90 89 CONECT 91 89 92 96 CONECT 92 91 93 CONECT 93 92 94 95 CONECT 94 93 CONECT 95 93 CONECT 96 91 97 CONECT 97 96 98 99 CONECT 98 97 CONECT 99 97 100 105 CONECT 100 99 101 CONECT 101 100 102 CONECT 102 101 103 CONECT 103 102 104 CONECT 104 103 CONECT 105 99 106 CONECT 106 11 105 107 CONECT 107 106 CONECT 108 42 109 110 CONECT 109 108 CONECT 110 108 CONECT 111 27 112 113 CONECT 112 111 CONECT 113 111 CONECT 114 17 115 116 CONECT 115 114 CONECT 116 114 MASTER 0 0 0 0 0 0 0 0 116 0 242 0 END 3D PDB for HMDB0013072 (Somatostatin)COMPND HMDB0013072 HETATM 1 C1 UNL 1 -3.645 9.491 1.127 1.00 0.00 C HETATM 2 C2 UNL 1 -2.504 8.506 1.169 1.00 0.00 C HETATM 3 O1 UNL 1 -1.849 8.453 2.375 1.00 0.00 O HETATM 4 C3 UNL 1 -3.086 7.143 0.748 1.00 0.00 C HETATM 5 N1 UNL 1 -4.011 6.734 1.776 1.00 0.00 N HETATM 6 C4 UNL 1 -4.830 5.587 1.780 1.00 0.00 C HETATM 7 O2 UNL 1 -4.787 4.796 2.801 1.00 0.00 O HETATM 8 C5 UNL 1 -5.764 5.177 0.711 1.00 0.00 C HETATM 9 C6 UNL 1 -6.868 6.239 0.516 1.00 0.00 C HETATM 10 C7 UNL 1 -7.631 6.388 1.780 1.00 0.00 C HETATM 11 C8 UNL 1 -8.723 5.604 2.038 1.00 0.00 C HETATM 12 C9 UNL 1 -9.441 5.713 3.235 1.00 0.00 C HETATM 13 C10 UNL 1 -9.039 6.638 4.183 1.00 0.00 C HETATM 14 C11 UNL 1 -7.936 7.425 3.909 1.00 0.00 C HETATM 15 C12 UNL 1 -7.229 7.303 2.707 1.00 0.00 C HETATM 16 N2 UNL 1 -5.167 4.778 -0.525 1.00 0.00 N HETATM 17 C13 UNL 1 -5.629 3.733 -1.375 1.00 0.00 C HETATM 18 O3 UNL 1 -5.723 3.926 -2.618 1.00 0.00 O HETATM 19 C14 UNL 1 -6.024 2.373 -0.892 1.00 0.00 C HETATM 20 C15 UNL 1 -7.472 2.172 -1.348 1.00 0.00 C HETATM 21 C16 UNL 1 -7.605 2.255 -2.832 1.00 0.00 C HETATM 22 O4 UNL 1 -8.222 3.213 -0.789 1.00 0.00 O HETATM 23 N3 UNL 1 -5.137 1.363 -1.411 1.00 0.00 N HETATM 24 C17 UNL 1 -4.631 0.237 -0.742 1.00 0.00 C HETATM 25 O5 UNL 1 -3.361 0.071 -0.723 1.00 0.00 O HETATM 26 C18 UNL 1 -5.398 -0.812 -0.037 1.00 0.00 C HETATM 27 C19 UNL 1 -5.492 -2.053 -0.895 1.00 0.00 C HETATM 28 C20 UNL 1 -6.221 -1.745 -2.199 1.00 0.00 C HETATM 29 C21 UNL 1 -6.327 -2.988 -3.060 1.00 0.00 C HETATM 30 C22 UNL 1 -7.073 -2.603 -4.335 1.00 0.00 C HETATM 31 N4 UNL 1 -8.393 -2.118 -3.967 1.00 0.00 N HETATM 32 N5 UNL 1 -4.974 -1.060 1.319 1.00 0.00 N HETATM 33 C23 UNL 1 -4.642 -2.224 1.966 1.00 0.00 C HETATM 34 O6 UNL 1 -5.445 -2.659 2.871 1.00 0.00 O HETATM 35 C24 UNL 1 -3.431 -3.132 1.799 1.00 0.00 C HETATM 36 C25 UNL 1 -2.897 -3.207 3.187 1.00 0.00 C HETATM 37 C26 UNL 1 -1.721 -3.960 3.520 1.00 0.00 C HETATM 38 C27 UNL 1 -0.458 -3.382 3.656 1.00 0.00 C HETATM 39 N6 UNL 1 0.447 -4.295 3.988 1.00 0.00 N HETATM 40 C28 UNL 1 -0.184 -5.483 4.078 1.00 0.00 C HETATM 41 C29 UNL 1 0.282 -6.722 4.397 1.00 0.00 C HETATM 42 C30 UNL 1 -0.577 -7.805 4.437 1.00 0.00 C HETATM 43 C31 UNL 1 -1.906 -7.617 4.153 1.00 0.00 C HETATM 44 C32 UNL 1 -2.381 -6.375 3.831 1.00 0.00 C HETATM 45 C33 UNL 1 -1.532 -5.292 3.789 1.00 0.00 C HETATM 46 N7 UNL 1 -3.904 -4.334 1.191 1.00 0.00 N HETATM 47 C34 UNL 1 -3.484 -5.115 0.146 1.00 0.00 C HETATM 48 O7 UNL 1 -4.142 -5.033 -0.980 1.00 0.00 O HETATM 49 C35 UNL 1 -2.369 -6.095 0.026 1.00 0.00 C HETATM 50 C36 UNL 1 -3.076 -7.400 -0.406 1.00 0.00 C HETATM 51 C37 UNL 1 -4.078 -7.902 0.513 1.00 0.00 C HETATM 52 C38 UNL 1 -3.673 -8.734 1.531 1.00 0.00 C HETATM 53 C39 UNL 1 -4.594 -9.251 2.401 1.00 0.00 C HETATM 54 C40 UNL 1 -5.943 -8.926 2.246 1.00 0.00 C HETATM 55 C41 UNL 1 -6.349 -8.099 1.236 1.00 0.00 C HETATM 56 C42 UNL 1 -5.420 -7.581 0.361 1.00 0.00 C HETATM 57 N8 UNL 1 -1.517 -5.710 -1.104 1.00 0.00 N HETATM 58 C43 UNL 1 -0.153 -5.788 -1.273 1.00 0.00 C HETATM 59 O8 UNL 1 0.265 -6.673 -2.138 1.00 0.00 O HETATM 60 C44 UNL 1 0.981 -5.023 -0.635 1.00 0.00 C HETATM 61 C45 UNL 1 1.328 -5.653 0.659 1.00 0.00 C HETATM 62 C46 UNL 1 1.768 -7.036 0.683 1.00 0.00 C HETATM 63 C47 UNL 1 3.128 -7.351 0.765 1.00 0.00 C HETATM 64 C48 UNL 1 3.609 -8.641 0.777 1.00 0.00 C HETATM 65 C49 UNL 1 2.710 -9.689 0.707 1.00 0.00 C HETATM 66 C50 UNL 1 1.356 -9.372 0.626 1.00 0.00 C HETATM 67 C51 UNL 1 0.884 -8.080 0.615 1.00 0.00 C HETATM 68 N9 UNL 1 2.022 -4.875 -1.615 1.00 0.00 N HETATM 69 C52 UNL 1 3.111 -4.069 -1.797 1.00 0.00 C HETATM 70 O9 UNL 1 3.064 -3.193 -2.768 1.00 0.00 O HETATM 71 C53 UNL 1 4.423 -3.954 -1.100 1.00 0.00 C HETATM 72 C54 UNL 1 5.503 -4.363 -2.112 1.00 0.00 C HETATM 73 C55 UNL 1 5.210 -5.771 -2.520 1.00 0.00 C HETATM 74 N10 UNL 1 5.987 -6.378 -3.575 1.00 0.00 N HETATM 75 O10 UNL 1 4.336 -6.486 -2.021 1.00 0.00 O HETATM 76 N11 UNL 1 4.670 -2.631 -0.569 1.00 0.00 N HETATM 77 C56 UNL 1 5.174 -1.490 -1.191 1.00 0.00 C HETATM 78 O11 UNL 1 4.440 -0.446 -1.235 1.00 0.00 O HETATM 79 C57 UNL 1 6.514 -1.299 -1.847 1.00 0.00 C HETATM 80 C58 UNL 1 6.286 -0.699 -3.182 1.00 0.00 C HETATM 81 C59 UNL 1 7.406 -0.375 -4.051 1.00 0.00 C HETATM 82 C60 UNL 1 8.290 -1.401 -4.604 1.00 0.00 C HETATM 83 C61 UNL 1 9.083 -2.301 -3.722 1.00 0.00 C HETATM 84 N12 UNL 1 9.973 -3.156 -4.577 1.00 0.00 N HETATM 85 N13 UNL 1 7.420 -0.620 -0.975 1.00 0.00 N HETATM 86 C62 UNL 1 7.824 0.702 -0.878 1.00 0.00 C HETATM 87 O12 UNL 1 9.064 0.934 -1.174 1.00 0.00 O HETATM 88 C63 UNL 1 7.067 1.913 -0.482 1.00 0.00 C HETATM 89 N14 UNL 1 8.040 2.949 -0.066 1.00 0.00 N HETATM 90 C64 UNL 1 8.253 3.322 1.271 1.00 0.00 C HETATM 91 O13 UNL 1 7.564 2.721 2.166 1.00 0.00 O HETATM 92 C65 UNL 1 9.232 4.368 1.622 1.00 0.00 C HETATM 93 N15 UNL 1 9.233 4.501 3.088 1.00 0.00 N HETATM 94 C66 UNL 1 9.602 3.373 3.854 1.00 0.00 C HETATM 95 O14 UNL 1 9.920 2.274 3.296 1.00 0.00 O HETATM 96 C67 UNL 1 9.618 3.480 5.336 1.00 0.00 C HETATM 97 C68 UNL 1 10.998 3.137 5.836 1.00 0.00 C HETATM 98 N16 UNL 1 9.250 4.809 5.746 1.00 0.00 N HETATM 99 C69 UNL 1 6.322 2.524 -1.625 1.00 0.00 C HETATM 100 S1 UNL 1 6.499 4.339 -1.650 1.00 0.00 S HETATM 101 S2 UNL 1 4.666 5.208 -1.088 1.00 0.00 S HETATM 102 C70 UNL 1 4.402 6.837 -1.809 1.00 0.00 C HETATM 103 C71 UNL 1 3.558 7.638 -0.874 1.00 0.00 C HETATM 104 C72 UNL 1 2.073 7.587 -1.171 1.00 0.00 C HETATM 105 C73 UNL 1 1.795 8.441 -2.335 1.00 0.00 C HETATM 106 O15 UNL 1 1.208 7.994 -3.329 1.00 0.00 O HETATM 107 O16 UNL 1 2.200 9.762 -2.308 1.00 0.00 O HETATM 108 N17 UNL 1 1.601 6.231 -1.293 1.00 0.00 N HETATM 109 C74 UNL 1 0.439 5.804 -1.973 1.00 0.00 C HETATM 110 O17 UNL 1 0.526 4.915 -2.853 1.00 0.00 O HETATM 111 C75 UNL 1 -0.937 6.357 -1.705 1.00 0.00 C HETATM 112 C76 UNL 1 -1.736 6.217 -2.975 1.00 0.00 C HETATM 113 O18 UNL 1 -3.037 6.684 -2.824 1.00 0.00 O HETATM 114 N18 UNL 1 -1.523 5.616 -0.602 1.00 0.00 N HETATM 115 C77 UNL 1 -2.011 6.144 0.598 1.00 0.00 C HETATM 116 O19 UNL 1 -1.484 5.730 1.696 1.00 0.00 O HETATM 117 H1 UNL 1 -3.473 10.287 1.887 1.00 0.00 H HETATM 118 H2 UNL 1 -4.642 9.046 1.273 1.00 0.00 H HETATM 119 H3 UNL 1 -3.688 9.985 0.110 1.00 0.00 H HETATM 120 H4 UNL 1 -1.806 8.770 0.332 1.00 0.00 H HETATM 121 H5 UNL 1 -0.997 8.961 2.268 1.00 0.00 H HETATM 122 H6 UNL 1 -3.587 7.368 -0.213 1.00 0.00 H HETATM 123 H7 UNL 1 -4.081 7.356 2.641 1.00 0.00 H HETATM 124 H8 UNL 1 -6.372 4.273 1.049 1.00 0.00 H HETATM 125 H9 UNL 1 -6.430 7.220 0.287 1.00 0.00 H HETATM 126 H10 UNL 1 -7.555 5.863 -0.268 1.00 0.00 H HETATM 127 H11 UNL 1 -9.017 4.895 1.292 1.00 0.00 H HETATM 128 H12 UNL 1 -10.295 5.086 3.414 1.00 0.00 H HETATM 129 H13 UNL 1 -9.591 6.726 5.116 1.00 0.00 H HETATM 130 H14 UNL 1 -7.620 8.139 4.636 1.00 0.00 H HETATM 131 H15 UNL 1 -6.378 7.936 2.525 1.00 0.00 H HETATM 132 H16 UNL 1 -4.314 5.270 -0.875 1.00 0.00 H HETATM 133 H17 UNL 1 -6.071 2.412 0.208 1.00 0.00 H HETATM 134 H18 UNL 1 -7.915 1.244 -0.917 1.00 0.00 H HETATM 135 H19 UNL 1 -7.880 3.285 -3.147 1.00 0.00 H HETATM 136 H20 UNL 1 -8.486 1.614 -3.108 1.00 0.00 H HETATM 137 H21 UNL 1 -6.689 1.937 -3.367 1.00 0.00 H HETATM 138 H22 UNL 1 -8.954 3.495 -1.395 1.00 0.00 H HETATM 139 H23 UNL 1 -4.838 1.501 -2.427 1.00 0.00 H HETATM 140 H24 UNL 1 -6.488 -0.445 0.004 1.00 0.00 H HETATM 141 H25 UNL 1 -4.478 -2.405 -1.194 1.00 0.00 H HETATM 142 H26 UNL 1 -6.078 -2.805 -0.357 1.00 0.00 H HETATM 143 H27 UNL 1 -5.789 -0.896 -2.748 1.00 0.00 H HETATM 144 H28 UNL 1 -7.272 -1.461 -1.932 1.00 0.00 H HETATM 145 H29 UNL 1 -6.965 -3.763 -2.574 1.00 0.00 H HETATM 146 H30 UNL 1 -5.348 -3.412 -3.266 1.00 0.00 H HETATM 147 H31 UNL 1 -6.540 -1.779 -4.831 1.00 0.00 H HETATM 148 H32 UNL 1 -7.142 -3.479 -5.021 1.00 0.00 H HETATM 149 H33 UNL 1 -8.875 -1.774 -4.802 1.00 0.00 H HETATM 150 H34 UNL 1 -8.924 -2.830 -3.410 1.00 0.00 H HETATM 151 H35 UNL 1 -4.949 -0.134 1.900 1.00 0.00 H HETATM 152 H36 UNL 1 -2.697 -2.640 1.129 1.00 0.00 H HETATM 153 H37 UNL 1 -3.718 -3.575 3.902 1.00 0.00 H HETATM 154 H38 UNL 1 -2.823 -2.116 3.527 1.00 0.00 H HETATM 155 H39 UNL 1 -0.264 -2.335 3.508 1.00 0.00 H HETATM 156 H40 UNL 1 1.480 -4.132 4.156 1.00 0.00 H HETATM 157 H41 UNL 1 1.328 -6.833 4.614 1.00 0.00 H HETATM 158 H42 UNL 1 -0.190 -8.780 4.686 1.00 0.00 H HETATM 159 H43 UNL 1 -2.562 -8.452 4.190 1.00 0.00 H HETATM 160 H44 UNL 1 -3.418 -6.214 3.601 1.00 0.00 H HETATM 161 H45 UNL 1 -4.833 -4.701 1.664 1.00 0.00 H HETATM 162 H46 UNL 1 -1.753 -6.212 0.902 1.00 0.00 H HETATM 163 H47 UNL 1 -2.259 -8.169 -0.522 1.00 0.00 H HETATM 164 H48 UNL 1 -3.432 -7.237 -1.448 1.00 0.00 H HETATM 165 H49 UNL 1 -2.633 -8.971 1.635 1.00 0.00 H HETATM 166 H50 UNL 1 -4.340 -9.921 3.233 1.00 0.00 H HETATM 167 H51 UNL 1 -6.644 -9.338 2.933 1.00 0.00 H HETATM 168 H52 UNL 1 -7.414 -7.880 1.170 1.00 0.00 H HETATM 169 H53 UNL 1 -5.780 -6.961 -0.412 1.00 0.00 H HETATM 170 H54 UNL 1 -2.103 -5.328 -1.942 1.00 0.00 H HETATM 171 H55 UNL 1 0.567 -3.996 -0.336 1.00 0.00 H HETATM 172 H56 UNL 1 0.441 -5.485 1.345 1.00 0.00 H HETATM 173 H57 UNL 1 2.102 -4.987 1.142 1.00 0.00 H HETATM 174 H58 UNL 1 3.870 -6.576 0.834 1.00 0.00 H HETATM 175 H59 UNL 1 4.682 -8.856 0.845 1.00 0.00 H HETATM 176 H60 UNL 1 3.083 -10.706 0.714 1.00 0.00 H HETATM 177 H61 UNL 1 0.690 -10.221 0.578 1.00 0.00 H HETATM 178 H62 UNL 1 -0.166 -7.908 0.553 1.00 0.00 H HETATM 179 H63 UNL 1 1.878 -5.596 -2.439 1.00 0.00 H HETATM 180 H64 UNL 1 4.546 -4.682 -0.288 1.00 0.00 H HETATM 181 H65 UNL 1 5.494 -3.779 -3.022 1.00 0.00 H HETATM 182 H66 UNL 1 6.468 -4.444 -1.569 1.00 0.00 H HETATM 183 H67 UNL 1 6.118 -5.966 -4.511 1.00 0.00 H HETATM 184 H68 UNL 1 6.430 -7.292 -3.356 1.00 0.00 H HETATM 185 H69 UNL 1 4.409 -2.532 0.477 1.00 0.00 H HETATM 186 H70 UNL 1 6.968 -2.305 -2.022 1.00 0.00 H HETATM 187 H71 UNL 1 5.670 -1.497 -3.747 1.00 0.00 H HETATM 188 H72 UNL 1 5.537 0.144 -3.157 1.00 0.00 H HETATM 189 H73 UNL 1 6.931 0.138 -4.984 1.00 0.00 H HETATM 190 H74 UNL 1 8.016 0.517 -3.661 1.00 0.00 H HETATM 191 H75 UNL 1 9.071 -0.906 -5.295 1.00 0.00 H HETATM 192 H76 UNL 1 7.724 -2.023 -5.390 1.00 0.00 H HETATM 193 H77 UNL 1 9.663 -1.855 -2.938 1.00 0.00 H HETATM 194 H78 UNL 1 8.394 -3.112 -3.321 1.00 0.00 H HETATM 195 H79 UNL 1 10.542 -2.460 -5.115 1.00 0.00 H HETATM 196 H80 UNL 1 9.289 -3.583 -5.253 1.00 0.00 H HETATM 197 H81 UNL 1 7.893 -1.293 -0.254 1.00 0.00 H HETATM 198 H82 UNL 1 6.466 1.748 0.439 1.00 0.00 H HETATM 199 H83 UNL 1 8.594 3.425 -0.814 1.00 0.00 H HETATM 200 H84 UNL 1 10.248 3.989 1.372 1.00 0.00 H HETATM 201 H85 UNL 1 9.043 5.336 1.134 1.00 0.00 H HETATM 202 H86 UNL 1 8.976 5.386 3.563 1.00 0.00 H HETATM 203 H87 UNL 1 8.885 2.733 5.723 1.00 0.00 H HETATM 204 H88 UNL 1 11.368 3.959 6.496 1.00 0.00 H HETATM 205 H89 UNL 1 10.959 2.173 6.396 1.00 0.00 H HETATM 206 H90 UNL 1 11.750 3.059 5.024 1.00 0.00 H HETATM 207 H91 UNL 1 8.265 5.046 5.541 1.00 0.00 H HETATM 208 H92 UNL 1 9.943 5.506 5.446 1.00 0.00 H HETATM 209 H93 UNL 1 6.690 2.118 -2.588 1.00 0.00 H HETATM 210 H94 UNL 1 5.252 2.263 -1.536 1.00 0.00 H HETATM 211 H95 UNL 1 5.420 7.301 -1.945 1.00 0.00 H HETATM 212 H96 UNL 1 3.934 6.792 -2.799 1.00 0.00 H HETATM 213 H97 UNL 1 3.738 7.330 0.199 1.00 0.00 H HETATM 214 H98 UNL 1 3.884 8.693 -0.933 1.00 0.00 H HETATM 215 H99 UNL 1 1.534 8.053 -0.300 1.00 0.00 H HETATM 216 HA0 UNL 1 2.731 10.195 -3.040 1.00 0.00 H HETATM 217 HA1 UNL 1 2.213 5.498 -0.809 1.00 0.00 H HETATM 218 HA2 UNL 1 -0.811 7.435 -1.509 1.00 0.00 H HETATM 219 HA3 UNL 1 -1.269 6.847 -3.762 1.00 0.00 H HETATM 220 HA4 UNL 1 -1.736 5.167 -3.355 1.00 0.00 H HETATM 221 HA5 UNL 1 -3.068 7.650 -2.737 1.00 0.00 H HETATM 222 HA6 UNL 1 -1.568 4.557 -0.730 1.00 0.00 H CONECT 1 2 117 118 119 CONECT 2 3 4 120 CONECT 3 121 CONECT 4 5 115 122 CONECT 5 6 123 CONECT 6 7 7 8 CONECT 8 9 16 124 CONECT 9 10 125 126 CONECT 10 11 11 15 CONECT 11 12 127 CONECT 12 13 13 128 CONECT 13 14 129 CONECT 14 15 15 130 CONECT 15 131 CONECT 16 17 132 CONECT 17 18 18 19 CONECT 19 20 23 133 CONECT 20 21 22 134 CONECT 21 135 136 137 CONECT 22 138 CONECT 23 24 139 CONECT 24 25 25 26 CONECT 26 27 32 140 CONECT 27 28 141 142 CONECT 28 29 143 144 CONECT 29 30 145 146 CONECT 30 31 147 148 CONECT 31 149 150 CONECT 32 33 151 CONECT 33 34 34 35 CONECT 35 36 46 152 CONECT 36 37 153 154 CONECT 37 38 38 45 CONECT 38 39 155 CONECT 39 40 156 CONECT 40 41 41 45 CONECT 41 42 157 CONECT 42 43 43 158 CONECT 43 44 159 CONECT 44 45 45 160 CONECT 46 47 161 CONECT 47 48 48 49 CONECT 49 50 57 162 CONECT 50 51 163 164 CONECT 51 52 52 56 CONECT 52 53 165 CONECT 53 54 54 166 CONECT 54 55 167 CONECT 55 56 56 168 CONECT 56 169 CONECT 57 58 170 CONECT 58 59 59 60 CONECT 60 61 68 171 CONECT 61 62 172 173 CONECT 62 63 63 67 CONECT 63 64 174 CONECT 64 65 65 175 CONECT 65 66 176 CONECT 66 67 67 177 CONECT 67 178 CONECT 68 69 179 CONECT 69 70 70 71 CONECT 71 72 76 180 CONECT 72 73 181 182 CONECT 73 74 75 75 CONECT 74 183 184 CONECT 76 77 185 CONECT 77 78 78 79 CONECT 79 80 85 186 CONECT 80 81 187 188 CONECT 81 82 189 190 CONECT 82 83 191 192 CONECT 83 84 193 194 CONECT 84 195 196 CONECT 85 86 197 CONECT 86 87 87 88 CONECT 88 89 99 198 CONECT 89 90 199 CONECT 90 91 91 92 CONECT 92 93 200 201 CONECT 93 94 202 CONECT 94 95 95 96 CONECT 96 97 98 203 CONECT 97 204 205 206 CONECT 98 207 208 CONECT 99 100 209 210 CONECT 100 101 CONECT 101 102 CONECT 102 103 211 212 CONECT 103 104 213 214 CONECT 104 105 108 215 CONECT 105 106 106 107 CONECT 107 216 CONECT 108 109 217 CONECT 109 110 110 111 CONECT 111 112 114 218 CONECT 112 113 219 220 CONECT 113 221 CONECT 114 115 222 CONECT 115 116 116 END SMILES for HMDB0013072 (Somatostatin)C[C@H](O)[C@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)C(CSSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(NC(=O)[C@@H](CC2=CC=CC=C2)NC1=O)C(C)O)C(O)=O)NC(=O)CNC(=O)[C@@H](C)N INCHI for HMDB0013072 (Somatostatin)InChI=1S/C77H106N18O19S2/c1-42(80)65(101)83-39-62(100)84-60-41-116-115-32-29-53(77(113)114)87-73(109)59(40-96)93-76(112)64(44(3)98)95-72(108)56(35-47-23-11-6-12-24-47)92-75(111)63(43(2)97)94-67(103)52(28-16-18-31-79)85-70(106)57(36-48-38-82-50-26-14-13-25-49(48)50)90-69(105)55(34-46-21-9-5-10-22-46)88-68(104)54(33-45-19-7-4-8-20-45)89-71(107)58(37-61(81)99)91-66(102)51(86-74(60)110)27-15-17-30-78/h4-14,19-26,38,42-44,51-60,63-64,82,96-98H,15-18,27-37,39-41,78-80H2,1-3H3,(H2,81,99)(H,83,101)(H,84,100)(H,85,106)(H,86,110)(H,87,109)(H,88,104)(H,89,107)(H,90,105)(H,91,102)(H,92,111)(H,93,112)(H,94,103)(H,95,108)(H,113,114)/t42-,43+,44?,51-,52-,53+,54-,55-,56-,57-,58-,59-,60?,63-,64?/m1/s1 3D Structure for HMDB0013072 (Somatostatin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C77H106N18O19S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1651.905 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1650.73230468 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5S,8R,14R,17R,20R,23R,26R,29R,32R,35R)-20,35-bis(4-aminobutyl)-38-{2-[(2R)-2-aminopropanamido]acetamido}-14,26,29-tribenzyl-32-(carbamoylmethyl)-11-(1-hydroxyethyl)-17-[(1S)-1-hydroxyethyl]-8-(hydroxymethyl)-23-[(1H-indol-3-yl)methyl]-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-1,2-dithia-6,9,12,15,18,21,24,27,30,33,36-undecaazacyclononatriacontane-5-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (5S,8R,14R,17R,20R,23R,26R,29R,32R,35R)-20,35-bis(4-aminobutyl)-38-{2-[(2R)-2-aminopropanamido]acetamido}-14,26,29-tribenzyl-32-(carbamoylmethyl)-11-(1-hydroxyethyl)-17-[(1S)-1-hydroxyethyl]-8-(hydroxymethyl)-23-(1H-indol-3-ylmethyl)-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-1,2-dithia-6,9,12,15,18,21,24,27,30,33,36-undecaazacyclononatriacontane-5-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H](O)[C@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)C(CSSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(NC(=O)[C@@H](CC2=CC=CC=C2)NC1=O)C(C)O)C(O)=O)NC(=O)CNC(=O)[C@@H](C)N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C77H106N18O19S2/c1-42(80)65(101)83-39-62(100)84-60-41-116-115-32-29-53(77(113)114)87-73(109)59(40-96)93-76(112)64(44(3)98)95-72(108)56(35-47-23-11-6-12-24-47)92-75(111)63(43(2)97)94-67(103)52(28-16-18-31-79)85-70(106)57(36-48-38-82-50-26-14-13-25-49(48)50)90-69(105)55(34-46-21-9-5-10-22-46)88-68(104)54(33-45-19-7-4-8-20-45)89-71(107)58(37-61(81)99)91-66(102)51(86-74(60)110)27-15-17-30-78/h4-14,19-26,38,42-44,51-60,63-64,82,96-98H,15-18,27-37,39-41,78-80H2,1-3H3,(H2,81,99)(H,83,101)(H,84,100)(H,85,106)(H,86,110)(H,87,109)(H,88,104)(H,89,107)(H,90,105)(H,91,102)(H,92,111)(H,93,112)(H,94,103)(H,95,108)(H,113,114)/t42-,43+,44?,51-,52-,53+,54-,55-,56-,57-,58-,59-,60?,63-,64?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KTEPWBJBSMMZIC-LJTSQLRWSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB029283 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35032574 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Somatostatin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53481605 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | MDB00029968 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
