Showing metabocard for Somatotropin (32-46) (HMDB0259621)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-11 22:21:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-26 23:17:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0259621 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Somatotropin (32-46) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 4-amino-4-({1-[(1-{[1-({1-[2-({5-amino-1-[(1-{[1-({5-amino-1-[(1-{[1-({1-[(1-{[1-carboxy-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]-2-phenylethyl}-C-hydroxycarbonimidoyl)-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl)-C-hydroxycarbonimidoyl]pentyl}-C-hydroxycarbonimidoyl)-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-3-carboxypropyl)-C-hydroxycarbonimidoyl]pentyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl}-C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-3-carboxypropyl}-C-hydroxycarbonimidoyl)butanoic acid belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Based on a literature review very few articles have been published on 4-amino-4-({1-[(1-{[1-({1-[2-({5-amino-1-[(1-{[1-({5-amino-1-[(1-{[1-({1-[(1-{[1-carboxy-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]-2-phenylethyl}-C-hydroxycarbonimidoyl)-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl)-C-hydroxycarbonimidoyl]pentyl}-C-hydroxycarbonimidoyl)-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-3-carboxypropyl)-C-hydroxycarbonimidoyl]pentyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl}-C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-3-carboxypropyl}-C-hydroxycarbonimidoyl)butanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Somatotropin (32-46) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Somatotropin (32-46) is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0259621 (Somatotropin (32-46))
Mrv1652309122100212D
133136 0 0 0 0 999 V2000
-4.7568 0.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2220 0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4986 1.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3100 1.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9638 2.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1524 2.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6176 2.8189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8758 1.4135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3420 0.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8388 0.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0615 0.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0844 1.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4307 1.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5396 2.5014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6680 1.3691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0142 1.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1232 2.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5305 3.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4216 4.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0753 4.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9664 5.3322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7485 1.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8574 0.7401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4022 2.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1649 1.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2738 0.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0365 0.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1455 -0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4918 -0.7068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9082 -0.5180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8186 2.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7097 3.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5813 1.9353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2350 2.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1261 3.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9082 4.8919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3246 5.0806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9977 2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1067 1.3062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6515 2.6272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4142 2.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5231 1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8694 0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9783 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3246 -0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4336 -1.1471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0679 2.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9589 3.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8306 2.5014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4843 3.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3754 3.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0291 4.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9201 5.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5739 5.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3366 5.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4455 4.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7918 4.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9903 5.8354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2470 2.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3560 1.8724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9007 3.1934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6634 2.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7724 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5351 1.7466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3172 3.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2082 4.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0799 3.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7336 3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6246 4.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2784 4.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1694 5.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8232 6.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5858 5.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6948 5.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0411 4.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4963 3.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6052 2.4385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1500 3.7595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9127 3.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0217 2.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.4575 4.7660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3291 3.6337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.9829 4.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7456 3.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3993 4.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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19.2709 3.1934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8739 4.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5277 5.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2404 3.1171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0518 3.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5866 2.6380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3284 4.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7936 4.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9822 4.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4474 5.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6359 5.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3593 4.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8942 3.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7056 3.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5479 4.0753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1398 4.1925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4164 4.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8816 5.5979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2279 5.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7627 4.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5045 5.8961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3159 6.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8507 5.4170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5925 6.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0577 7.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2462 7.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7114 7.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9000 7.7806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-11.0267 7.2697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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10 11 1 0 0 0 0
11 12 1 0 0 0 0
8 12 1 0 0 0 0
12 13 1 0 0 0 0
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17 18 1 0 0 0 0
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19 20 1 0 0 0 0
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24 25 1 0 0 0 0
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27 28 1 0 0 0 0
28 29 2 0 0 0 0
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25 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
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43 44 1 0 0 0 0
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56 57 2 0 0 0 0
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58 59 2 0 0 0 0
54 59 1 0 0 0 0
57 60 1 0 0 0 0
52 61 1 0 0 0 0
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63 64 1 0 0 0 0
64 65 1 0 0 0 0
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130132 1 0 0 0 0
127133 1 0 0 0 0
M END
3D MOL for HMDB0259621 (Somatotropin (32-46))HMDB0259621
RDKit 3D
Somatotropin (32-46)
262265 0 0 0 0 0 0 0 0999 V2000
4.6434 -5.6474 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4509 -4.1642 0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1321 -3.3960 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5875 -3.7190 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7805 -1.9306 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3479 -1.8667 -0.5689 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7832 -0.9131 -1.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5578 -0.1219 -2.0563 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3385 -0.8660 -1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9531 -1.7995 -2.8946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2409 -3.2018 -2.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4890 -3.6811 -3.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8156 -5.0144 -3.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9321 -5.9475 -2.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2893 -7.3031 -2.6164 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6958 -5.5035 -2.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3703 -4.1585 -2.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8834 0.4416 -2.2673 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1540 1.1526 -1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7059 0.6936 -0.5931 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6752 2.4447 -2.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2586 3.3102 -2.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4012 3.2547 -1.1758 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7339 3.1684 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4220 2.2453 -1.2593 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3517 4.1321 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5396 4.3431 1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1908 5.3968 2.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3721 5.5423 3.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3957 4.8163 3.8032 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6999 6.5868 4.3745 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6103 3.5387 0.5460 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9129 3.9380 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1389 4.9445 -0.4612 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0957 3.1720 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6537 2.2504 1.7600 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1197 4.1080 1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3277 3.4033 1.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0641 2.5490 0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7459 2.4126 -0.2608 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1854 1.8476 1.3949 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0716 -1.3168 1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1147 -1.2714 1.8627 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3340 -0.8115 1.3705 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4907 -0.8360 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1068 0.5521 0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3994 1.1367 1.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9132 -0.1520 2.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1317 0.0503 3.6981 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2543 -0.7887 4.0114 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3598 1.2180 4.5209 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6329 1.5161 5.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9286 0.3485 6.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9007 -0.7186 6.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2406 -1.9377 7.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3920 -1.7271 8.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2766 -0.8562 8.3468 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6624 2.6307 5.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1063 3.6202 4.8467 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3586 2.5858 5.9185 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1875 3.3889 5.8764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5654 4.8874 5.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3479 5.3717 6.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6628 6.8169 6.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0259621 (Somatotropin (32-46))
Mrv1652309122100212D
133136 0 0 0 0 999 V2000
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1.0753 4.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.7097 3.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5813 1.9353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2350 2.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1261 3.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7798 3.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6709 4.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9082 4.8919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3246 5.0806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9977 2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1067 1.3062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6515 2.6272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4142 2.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5231 1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8694 0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9783 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3246 -0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4336 -1.1471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0679 2.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9589 3.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8306 2.5014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4843 3.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3754 3.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0291 4.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9201 5.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5739 5.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3366 5.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4455 4.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7918 4.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9903 5.8354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2470 2.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3560 1.8724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9007 3.1934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6634 2.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7724 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5351 1.7466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3172 3.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2082 4.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0799 3.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7336 3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6246 4.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2784 4.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1694 5.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8232 6.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5858 5.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6948 5.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0411 4.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4963 3.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6052 2.4385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1500 3.7595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9127 3.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0217 2.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7844 2.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8933 1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4381 2.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5664 3.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4575 4.7660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3291 3.6337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.9829 4.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7456 3.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3993 4.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1620 4.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8157 4.5144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2709 3.1934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8739 4.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5277 5.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1112 5.2693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9822 4.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4474 5.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6359 5.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3593 4.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8942 3.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8816 5.5979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3159 6.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8507 5.4170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5925 6.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0577 7.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2462 7.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7114 7.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.6805 7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.8565 9.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6679 9.7505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3217 10.2296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0267 7.2697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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12 13 1 0 0 0 0
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31 32 2 0 0 0 0
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124125 1 0 0 0 0
125126 2 0 0 0 0
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127128 1 0 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
130131 2 0 0 0 0
130132 1 0 0 0 0
127133 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0259621
> <DATABASE_NAME>
hmdb
> <SMILES>
CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(C)NC(=O)C(CCC(O)=O)NC(=O)C(N)CCC(O)=O)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C87H129N19O27/c1-6-47(4)72(105-83(128)64(44-51-22-26-53(109)27-23-51)100-73(118)48(5)93-75(120)58(31-36-70(114)115)94-74(119)54(90)28-35-69(112)113)86(131)106-40-14-19-66(106)85(130)98-56(18-11-13-39-89)76(121)97-59(32-37-71(116)117)79(124)96-57(29-33-67(91)110)78(123)95-55(17-10-12-38-88)77(122)102-63(43-50-20-24-52(108)25-21-50)82(127)104-65(45-107)84(129)103-62(42-49-15-8-7-9-16-49)81(126)101-61(41-46(2)3)80(125)99-60(87(132)133)30-34-68(92)111/h7-9,15-16,20-27,46-48,54-66,72,107-109H,6,10-14,17-19,28-45,88-90H2,1-5H3,(H2,91,110)(H2,92,111)(H,93,120)(H,94,119)(H,95,123)(H,96,124)(H,97,121)(H,98,130)(H,99,125)(H,100,118)(H,101,126)(H,102,122)(H,103,129)(H,104,127)(H,105,128)(H,112,113)(H,114,115)(H,116,117)(H,132,133)
> <INCHI_KEY>
UQTJJWAHLAQZCX-UHFFFAOYSA-N
> <FORMULA>
C87H129N19O27
> <MOLECULAR_WEIGHT>
1873.095
> <EXACT_MASS>
1871.93052997
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
262
> <JCHEM_AVERAGE_POLARIZABILITY>
193.6456188349984
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
25
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-amino-4-{[1-({1-[(1-{[1-(2-{[5-amino-1-({1-[(1-{[5-amino-1-({1-[(1-{[1-({1-[(3-carbamoyl-1-carboxypropyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-phenylethyl]carbamoyl}-2-hydroxyethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)pentyl]carbamoyl}-3-carbamoylpropyl)carbamoyl]-3-carboxypropyl}carbamoyl)pentyl]carbamoyl}pyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)carbamoyl]ethyl}carbamoyl)-3-carboxypropyl]carbamoyl}butanoic acid
> <ALOGPS_LOGP>
-2.99
> <JCHEM_LOGP>
-12.685053227510465
> <ALOGPS_LOGS>
-4.71
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.495583402960561
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.054009527987064
> <JCHEM_PKA_STRONGEST_BASIC>
10.549385884055589
> <JCHEM_POLAR_SURFACE_AREA>
772.7400000000001
> <JCHEM_REFRACTIVITY>
469.20350000000025
> <JCHEM_ROTATABLE_BOND_COUNT>
62
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.65e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-amino-4-{[1-({1-[(1-{[1-(2-{[5-amino-1-({1-[(1-{[5-amino-1-({1-[(1-{[1-({1-[(3-carbamoyl-1-carboxypropyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-phenylethyl]carbamoyl}-2-hydroxyethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)pentyl]carbamoyl}-3-carbamoylpropyl)carbamoyl]-3-carboxypropyl}carbamoyl)pentyl]carbamoyl}pyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)carbamoyl]ethyl}carbamoyl)-3-carboxypropyl]carbamoyl}butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0259621 (Somatotropin (32-46))HMDB0259621
RDKit 3D
Somatotropin (32-46)
262265 0 0 0 0 0 0 0 0999 V2000
4.6434 -5.6474 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4509 -4.1642 0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1321 -3.3960 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5875 -3.7190 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7805 -1.9306 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3479 -1.8667 -0.5689 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7832 -0.9131 -1.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5578 -0.1219 -2.0563 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3385 -0.8660 -1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9531 -1.7995 -2.8946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2409 -3.2018 -2.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4890 -3.6811 -3.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8156 -5.0144 -3.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9321 -5.9475 -2.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2893 -7.3031 -2.6164 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6958 -5.5035 -2.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3703 -4.1585 -2.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8834 0.4416 -2.2673 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1540 1.1526 -1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7059 0.6936 -0.5931 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6752 2.4447 -2.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2586 3.3102 -2.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4012 3.2547 -1.1758 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7339 3.1684 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4220 2.2453 -1.2593 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3517 4.1321 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5396 4.3431 1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1908 5.3968 2.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3721 5.5423 3.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3957 4.8163 3.8032 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6999 6.5868 4.3745 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6103 3.5387 0.5460 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9129 3.9380 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1389 4.9445 -0.4612 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0957 3.1720 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6537 2.2504 1.7600 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1197 4.1080 1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3277 3.4033 1.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0641 2.5490 0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7459 2.4126 -0.2608 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1854 1.8476 1.3949 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0716 -1.3168 1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1147 -1.2714 1.8627 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3340 -0.8115 1.3705 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4907 -0.8360 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1068 0.5521 0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3994 1.1367 1.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9132 -0.1520 2.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1317 0.0503 3.6981 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2543 -0.7887 4.0114 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3598 1.2180 4.5209 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6329 1.5161 5.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9286 0.3485 6.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9007 -0.7186 6.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2406 -1.9377 7.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3920 -1.7271 8.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2766 -0.8562 8.3468 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6624 2.6307 5.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1063 3.6202 4.8467 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3586 2.5858 5.9185 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1875 3.3889 5.8764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5654 4.8874 5.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3479 5.3717 6.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6628 6.8169 6.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3219 7.5201 7.4969 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2569 7.4619 5.5162 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4283 3.1275 4.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5585 3.9189 3.6351 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6234 1.9917 4.4797 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1383 1.4910 3.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5934 0.6849 2.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5779 1.3322 1.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8382 1.8400 2.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5776 2.8897 1.4143 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3549 1.3455 3.0539 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3294 0.6687 3.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6262 0.5761 5.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0461 0.0255 2.8057 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1801 -0.8452 3.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8397 -2.0784 3.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1247 -2.7806 4.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8752 -4.0726 4.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2552 -4.6878 5.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9426 -4.9427 4.0310 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7555 -1.2599 1.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1073 -0.2844 1.0503 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8948 -2.5633 1.3044 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0259621 (Somatotropin (32-46))HEADER PROTEIN 12-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 12-SEP-21 0 HETATM 1 C UNK 0 -8.879 0.572 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.881 1.744 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.397 3.195 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -9.912 3.473 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.399 4.368 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.884 4.089 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -4.886 5.262 0.000 0.00 0.00 O+0 HETATM 8 N UNK 0 -5.368 2.639 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 -6.238 1.368 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.299 0.148 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.848 0.664 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.891 2.203 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.671 3.143 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 -2.874 4.669 0.000 0.00 0.00 O+0 HETATM 15 N UNK 0 -1.247 2.556 0.000 0.00 0.00 N+0 HETATM 16 C UNK 0 -0.027 3.495 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.230 5.022 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 0.990 5.961 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 0.787 7.488 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 2.007 8.427 0.000 0.00 0.00 C+0 HETATM 21 N UNK 0 1.804 9.953 0.000 0.00 0.00 N+0 HETATM 22 C UNK 0 1.397 2.908 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 1.601 1.381 0.000 0.00 0.00 O+0 HETATM 24 N UNK 0 2.617 3.847 0.000 0.00 0.00 N+0 HETATM 25 C UNK 0 4.041 3.260 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 4.245 1.734 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 5.668 1.147 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 5.872 -0.380 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 4.651 -1.319 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 7.295 -0.967 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 5.261 4.200 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 5.058 5.726 0.000 0.00 0.00 O+0 HETATM 33 N UNK 0 6.685 3.613 0.000 0.00 0.00 N+0 HETATM 34 C UNK 0 7.905 4.552 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 7.702 6.078 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 8.922 7.018 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 8.719 8.544 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 7.295 9.131 0.000 0.00 0.00 O+0 HETATM 39 N UNK 0 9.939 9.484 0.000 0.00 0.00 N+0 HETATM 40 C UNK 0 9.329 3.965 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 9.532 2.438 0.000 0.00 0.00 O+0 HETATM 42 N UNK 0 10.549 4.904 0.000 0.00 0.00 N+0 HETATM 43 C UNK 0 11.973 4.317 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 12.176 2.791 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 10.956 1.851 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 11.160 0.325 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 9.939 -0.615 0.000 0.00 0.00 C+0 HETATM 48 N UNK 0 10.143 -2.141 0.000 0.00 0.00 N+0 HETATM 49 C UNK 0 13.193 5.256 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 12.990 6.783 0.000 0.00 0.00 O+0 HETATM 51 N UNK 0 14.617 4.669 0.000 0.00 0.00 N+0 HETATM 52 C UNK 0 15.837 5.609 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 15.634 7.135 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 16.854 8.075 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 16.651 9.601 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 17.871 10.541 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 19.295 9.953 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 19.498 8.427 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 18.278 7.488 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 20.515 10.893 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 17.261 5.022 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 17.464 3.495 0.000 0.00 0.00 O+0 HETATM 63 N UNK 0 18.481 5.961 0.000 0.00 0.00 N+0 HETATM 64 C UNK 0 19.905 5.374 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 20.108 3.847 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 21.532 3.260 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 21.125 6.313 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 20.922 7.840 0.000 0.00 0.00 O+0 HETATM 69 N UNK 0 22.549 5.726 0.000 0.00 0.00 N+0 HETATM 70 C UNK 0 23.769 6.666 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 23.566 8.192 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 24.786 9.131 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 24.583 10.658 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 25.803 11.597 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 27.227 11.010 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 27.430 9.484 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 26.210 8.544 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 25.193 6.078 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 25.396 4.552 0.000 0.00 0.00 O+0 HETATM 80 N UNK 0 26.413 7.018 0.000 0.00 0.00 N+0 HETATM 81 C UNK 0 27.837 6.431 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 28.040 4.904 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 29.464 4.317 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 29.668 2.791 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 30.684 5.256 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 29.057 7.370 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 28.854 8.897 0.000 0.00 0.00 O+0 HETATM 88 N UNK 0 30.481 6.783 0.000 0.00 0.00 N+0 HETATM 89 C UNK 0 31.701 7.722 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 33.125 7.135 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 34.345 8.075 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 35.769 7.488 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 36.989 8.427 0.000 0.00 0.00 O+0 HETATM 94 N UNK 0 35.972 5.961 0.000 0.00 0.00 N+0 HETATM 95 C UNK 0 31.498 9.249 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 32.718 10.188 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 30.074 9.836 0.000 0.00 0.00 O+0 HETATM 98 N UNK 0 -7.915 5.819 0.000 0.00 0.00 N+0 HETATM 99 C UNK 0 -9.430 6.097 0.000 0.00 0.00 C+0 HETATM 100 O UNK 0 -10.428 4.924 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 -9.946 7.548 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 -8.948 8.720 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 -7.433 8.442 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 -6.435 9.615 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 -4.920 9.336 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 -4.404 7.885 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 -5.402 6.713 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 -6.917 6.991 0.000 0.00 0.00 C+0 HETATM 109 O UNK 0 -2.889 7.607 0.000 0.00 0.00 O+0 HETATM 110 N UNK 0 -11.461 7.826 0.000 0.00 0.00 N+0 HETATM 111 C UNK 0 -11.977 9.277 0.000 0.00 0.00 C+0 HETATM 112 O UNK 0 -10.979 10.449 0.000 0.00 0.00 O+0 HETATM 113 C UNK 0 -13.492 9.555 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 -14.490 8.383 0.000 0.00 0.00 C+0 HETATM 115 N UNK 0 -14.008 11.006 0.000 0.00 0.00 N+0 HETATM 116 C UNK 0 -15.523 11.284 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 -16.521 10.112 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 -16.039 12.735 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 -15.041 13.908 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 -13.526 13.629 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 -12.528 14.802 0.000 0.00 0.00 C+0 HETATM 122 O UNK 0 -11.013 14.524 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 -13.044 16.253 0.000 0.00 0.00 O+0 HETATM 124 N UNK 0 -17.554 13.013 0.000 0.00 0.00 N+0 HETATM 125 C UNK 0 -18.070 14.464 0.000 0.00 0.00 C+0 HETATM 126 O UNK 0 -17.072 15.637 0.000 0.00 0.00 O+0 HETATM 127 C UNK 0 -19.585 14.743 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 -20.101 16.193 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 -21.616 16.472 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 -22.132 17.923 0.000 0.00 0.00 C+0 HETATM 131 O UNK 0 -23.647 18.201 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 -21.134 19.095 0.000 0.00 0.00 O+0 HETATM 133 N UNK 0 -20.583 13.570 0.000 0.00 0.00 N+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 98 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 12 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 8 13 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 CONECT 16 15 17 22 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 CONECT 22 16 23 24 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 26 31 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 CONECT 31 25 32 33 CONECT 32 31 CONECT 33 31 34 CONECT 34 33 35 40 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 CONECT 40 34 41 42 CONECT 41 40 CONECT 42 40 43 CONECT 43 42 44 49 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 CONECT 49 43 50 51 CONECT 50 49 CONECT 51 49 52 CONECT 52 51 53 61 CONECT 53 52 54 CONECT 54 53 55 59 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 60 CONECT 58 57 59 CONECT 59 58 54 CONECT 60 57 CONECT 61 52 62 63 CONECT 62 61 CONECT 63 61 64 CONECT 64 63 65 67 CONECT 65 64 66 CONECT 66 65 CONECT 67 64 68 69 CONECT 68 67 CONECT 69 67 70 CONECT 70 69 71 78 CONECT 71 70 72 CONECT 72 71 73 77 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 72 CONECT 78 70 79 80 CONECT 79 78 CONECT 80 78 81 CONECT 81 80 82 86 CONECT 82 81 83 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 CONECT 86 81 87 88 CONECT 87 86 CONECT 88 86 89 CONECT 89 88 90 95 CONECT 90 89 91 CONECT 91 90 92 CONECT 92 91 93 94 CONECT 93 92 CONECT 94 92 CONECT 95 89 96 97 CONECT 96 95 CONECT 97 95 CONECT 98 5 99 CONECT 99 98 100 101 CONECT 100 99 CONECT 101 99 102 110 CONECT 102 101 103 CONECT 103 102 104 108 CONECT 104 103 105 CONECT 105 104 106 CONECT 106 105 107 109 CONECT 107 106 108 CONECT 108 107 103 CONECT 109 106 CONECT 110 101 111 CONECT 111 110 112 113 CONECT 112 111 CONECT 113 111 114 115 CONECT 114 113 CONECT 115 113 116 CONECT 116 115 117 118 CONECT 117 116 CONECT 118 116 119 124 CONECT 119 118 120 CONECT 120 119 121 CONECT 121 120 122 123 CONECT 122 121 CONECT 123 121 CONECT 124 118 125 CONECT 125 124 126 127 CONECT 126 125 CONECT 127 125 128 133 CONECT 128 127 129 CONECT 129 128 130 CONECT 130 129 131 132 CONECT 131 130 CONECT 132 130 CONECT 133 127 MASTER 0 0 0 0 0 0 0 0 133 0 272 0 END 3D PDB for HMDB0259621 (Somatotropin (32-46))COMPND HMDB0259621 HETATM 1 C1 UNL 1 4.643 -5.647 0.554 1.00 0.00 C HETATM 2 C2 UNL 1 4.451 -4.164 0.835 1.00 0.00 C HETATM 3 C3 UNL 1 5.132 -3.396 -0.270 1.00 0.00 C HETATM 4 C4 UNL 1 6.588 -3.719 -0.318 1.00 0.00 C HETATM 5 C5 UNL 1 4.781 -1.931 -0.312 1.00 0.00 C HETATM 6 N1 UNL 1 3.348 -1.867 -0.569 1.00 0.00 N HETATM 7 C6 UNL 1 2.783 -0.913 -1.490 1.00 0.00 C HETATM 8 O1 UNL 1 3.558 -0.122 -2.056 1.00 0.00 O HETATM 9 C7 UNL 1 1.338 -0.866 -1.757 1.00 0.00 C HETATM 10 C8 UNL 1 0.953 -1.800 -2.895 1.00 0.00 C HETATM 11 C9 UNL 1 1.241 -3.202 -2.757 1.00 0.00 C HETATM 12 C10 UNL 1 2.489 -3.681 -3.194 1.00 0.00 C HETATM 13 C11 UNL 1 2.816 -5.014 -3.141 1.00 0.00 C HETATM 14 C12 UNL 1 1.932 -5.948 -2.656 1.00 0.00 C HETATM 15 O2 UNL 1 2.289 -7.303 -2.616 1.00 0.00 O HETATM 16 C13 UNL 1 0.696 -5.504 -2.217 1.00 0.00 C HETATM 17 C14 UNL 1 0.370 -4.158 -2.272 1.00 0.00 C HETATM 18 N2 UNL 1 0.883 0.442 -2.267 1.00 0.00 N HETATM 19 C15 UNL 1 -0.154 1.153 -1.632 1.00 0.00 C HETATM 20 O3 UNL 1 -0.706 0.694 -0.593 1.00 0.00 O HETATM 21 C16 UNL 1 -0.675 2.445 -2.100 1.00 0.00 C HETATM 22 C17 UNL 1 0.259 3.310 -2.855 1.00 0.00 C HETATM 23 N3 UNL 1 -1.401 3.255 -1.176 1.00 0.00 N HETATM 24 C18 UNL 1 -2.734 3.168 -0.792 1.00 0.00 C HETATM 25 O4 UNL 1 -3.422 2.245 -1.259 1.00 0.00 O HETATM 26 C19 UNL 1 -3.352 4.132 0.140 1.00 0.00 C HETATM 27 C20 UNL 1 -2.540 4.343 1.377 1.00 0.00 C HETATM 28 C21 UNL 1 -3.191 5.397 2.271 1.00 0.00 C HETATM 29 C22 UNL 1 -2.372 5.542 3.484 1.00 0.00 C HETATM 30 O5 UNL 1 -1.396 4.816 3.803 1.00 0.00 O HETATM 31 O6 UNL 1 -2.700 6.587 4.375 1.00 0.00 O HETATM 32 N4 UNL 1 -4.610 3.539 0.546 1.00 0.00 N HETATM 33 C23 UNL 1 -5.913 3.938 0.247 1.00 0.00 C HETATM 34 O7 UNL 1 -6.139 4.944 -0.461 1.00 0.00 O HETATM 35 C24 UNL 1 -7.096 3.172 0.756 1.00 0.00 C HETATM 36 N5 UNL 1 -6.654 2.250 1.760 1.00 0.00 N HETATM 37 C25 UNL 1 -8.120 4.108 1.277 1.00 0.00 C HETATM 38 C26 UNL 1 -9.328 3.403 1.843 1.00 0.00 C HETATM 39 C27 UNL 1 -10.064 2.549 0.926 1.00 0.00 C HETATM 40 O8 UNL 1 -9.746 2.413 -0.261 1.00 0.00 O HETATM 41 O9 UNL 1 -11.185 1.848 1.395 1.00 0.00 O HETATM 42 C28 UNL 1 5.072 -1.317 1.037 1.00 0.00 C HETATM 43 O10 UNL 1 4.115 -1.271 1.863 1.00 0.00 O HETATM 44 N6 UNL 1 6.334 -0.812 1.371 1.00 0.00 N HETATM 45 C29 UNL 1 7.491 -0.836 0.423 1.00 0.00 C HETATM 46 C30 UNL 1 8.107 0.552 0.629 1.00 0.00 C HETATM 47 C31 UNL 1 7.399 1.137 1.849 1.00 0.00 C HETATM 48 C32 UNL 1 6.913 -0.152 2.500 1.00 0.00 C HETATM 49 C33 UNL 1 6.132 0.050 3.698 1.00 0.00 C HETATM 50 O11 UNL 1 5.254 -0.789 4.011 1.00 0.00 O HETATM 51 N7 UNL 1 6.360 1.218 4.521 1.00 0.00 N HETATM 52 C34 UNL 1 5.633 1.516 5.706 1.00 0.00 C HETATM 53 C35 UNL 1 4.929 0.349 6.360 1.00 0.00 C HETATM 54 C36 UNL 1 5.901 -0.719 6.807 1.00 0.00 C HETATM 55 C37 UNL 1 5.241 -1.938 7.363 1.00 0.00 C HETATM 56 C38 UNL 1 4.392 -1.727 8.560 1.00 0.00 C HETATM 57 N8 UNL 1 3.277 -0.856 8.347 1.00 0.00 N HETATM 58 C39 UNL 1 4.662 2.631 5.481 1.00 0.00 C HETATM 59 O12 UNL 1 5.106 3.620 4.847 1.00 0.00 O HETATM 60 N9 UNL 1 3.359 2.586 5.919 1.00 0.00 N HETATM 61 C40 UNL 1 2.187 3.389 5.876 1.00 0.00 C HETATM 62 C41 UNL 1 2.565 4.887 5.777 1.00 0.00 C HETATM 63 C42 UNL 1 3.348 5.372 6.947 1.00 0.00 C HETATM 64 C43 UNL 1 3.663 6.817 6.675 1.00 0.00 C HETATM 65 O13 UNL 1 4.322 7.520 7.497 1.00 0.00 O HETATM 66 O14 UNL 1 3.257 7.462 5.516 1.00 0.00 O HETATM 67 C44 UNL 1 1.428 3.127 4.585 1.00 0.00 C HETATM 68 O15 UNL 1 1.559 3.919 3.635 1.00 0.00 O HETATM 69 N10 UNL 1 0.623 1.992 4.480 1.00 0.00 N HETATM 70 C45 UNL 1 -0.138 1.491 3.440 1.00 0.00 C HETATM 71 C46 UNL 1 0.593 0.685 2.380 1.00 0.00 C HETATM 72 C47 UNL 1 1.578 1.332 1.528 1.00 0.00 C HETATM 73 C48 UNL 1 2.838 1.840 2.021 1.00 0.00 C HETATM 74 N11 UNL 1 3.578 2.890 1.414 1.00 0.00 N HETATM 75 O16 UNL 1 3.355 1.345 3.054 1.00 0.00 O HETATM 76 C49 UNL 1 -1.329 0.669 3.830 1.00 0.00 C HETATM 77 O17 UNL 1 -1.626 0.576 5.027 1.00 0.00 O HETATM 78 N12 UNL 1 -2.046 0.025 2.806 1.00 0.00 N HETATM 79 C50 UNL 1 -3.180 -0.845 3.092 1.00 0.00 C HETATM 80 C51 UNL 1 -2.840 -2.078 3.882 1.00 0.00 C HETATM 81 C52 UNL 1 -4.125 -2.781 4.228 1.00 0.00 C HETATM 82 C53 UNL 1 -3.875 -4.073 4.993 1.00 0.00 C HETATM 83 C54 UNL 1 -5.255 -4.688 5.265 1.00 0.00 C HETATM 84 N13 UNL 1 -5.943 -4.943 4.031 1.00 0.00 N HETATM 85 C55 UNL 1 -3.755 -1.260 1.766 1.00 0.00 C HETATM 86 O18 UNL 1 -4.107 -0.284 1.050 1.00 0.00 O HETATM 87 N14 UNL 1 -3.895 -2.563 1.304 1.00 0.00 N HETATM 88 C56 UNL 1 -4.413 -3.152 0.131 1.00 0.00 C HETATM 89 C57 UNL 1 -3.720 -4.336 -0.437 1.00 0.00 C HETATM 90 C58 UNL 1 -3.705 -5.459 0.534 1.00 0.00 C HETATM 91 C59 UNL 1 -4.748 -6.392 0.600 1.00 0.00 C HETATM 92 C60 UNL 1 -4.711 -7.416 1.496 1.00 0.00 C HETATM 93 C61 UNL 1 -3.655 -7.565 2.359 1.00 0.00 C HETATM 94 O19 UNL 1 -3.572 -8.585 3.286 1.00 0.00 O HETATM 95 C62 UNL 1 -2.634 -6.629 2.274 1.00 0.00 C HETATM 96 C63 UNL 1 -2.629 -5.576 1.380 1.00 0.00 C HETATM 97 C64 UNL 1 -4.841 -2.195 -0.975 1.00 0.00 C HETATM 98 O20 UNL 1 -5.640 -1.319 -0.580 1.00 0.00 O HETATM 99 N15 UNL 1 -4.337 -2.350 -2.282 1.00 0.00 N HETATM 100 C65 UNL 1 -4.680 -1.552 -3.387 1.00 0.00 C HETATM 101 C66 UNL 1 -4.642 -0.038 -3.201 1.00 0.00 C HETATM 102 O21 UNL 1 -5.519 0.360 -2.228 1.00 0.00 O HETATM 103 C67 UNL 1 -3.961 -1.891 -4.641 1.00 0.00 C HETATM 104 O22 UNL 1 -3.799 -3.087 -4.926 1.00 0.00 O HETATM 105 N16 UNL 1 -3.469 -0.895 -5.486 1.00 0.00 N HETATM 106 C68 UNL 1 -2.755 -1.070 -6.726 1.00 0.00 C HETATM 107 C69 UNL 1 -3.347 -0.292 -7.858 1.00 0.00 C HETATM 108 C70 UNL 1 -4.759 -0.667 -8.148 1.00 0.00 C HETATM 109 C71 UNL 1 -5.093 -1.693 -8.984 1.00 0.00 C HETATM 110 C72 UNL 1 -6.414 -1.978 -9.220 1.00 0.00 C HETATM 111 C73 UNL 1 -7.458 -1.282 -8.658 1.00 0.00 C HETATM 112 C74 UNL 1 -7.085 -0.236 -7.806 1.00 0.00 C HETATM 113 C75 UNL 1 -5.761 0.070 -7.553 1.00 0.00 C HETATM 114 C76 UNL 1 -1.342 -0.662 -6.546 1.00 0.00 C HETATM 115 O23 UNL 1 -0.902 -0.579 -5.369 1.00 0.00 O HETATM 116 N17 UNL 1 -0.505 -0.370 -7.620 1.00 0.00 N HETATM 117 C77 UNL 1 0.933 0.034 -7.480 1.00 0.00 C HETATM 118 C78 UNL 1 1.578 -0.523 -8.660 1.00 0.00 C HETATM 119 C79 UNL 1 2.992 -0.349 -9.021 1.00 0.00 C HETATM 120 C80 UNL 1 3.392 1.062 -9.351 1.00 0.00 C HETATM 121 C81 UNL 1 3.940 -0.926 -7.974 1.00 0.00 C HETATM 122 C82 UNL 1 1.067 1.413 -7.143 1.00 0.00 C HETATM 123 O24 UNL 1 0.013 2.141 -7.205 1.00 0.00 O HETATM 124 N18 UNL 1 2.224 2.084 -6.724 1.00 0.00 N HETATM 125 C83 UNL 1 2.220 3.500 -6.335 1.00 0.00 C HETATM 126 C84 UNL 1 2.973 3.519 -4.991 1.00 0.00 C HETATM 127 C85 UNL 1 2.987 4.907 -4.429 1.00 0.00 C HETATM 128 C86 UNL 1 3.655 4.953 -3.092 1.00 0.00 C HETATM 129 N19 UNL 1 3.707 6.159 -2.372 1.00 0.00 N HETATM 130 O25 UNL 1 4.158 3.913 -2.637 1.00 0.00 O HETATM 131 C87 UNL 1 2.791 4.410 -7.315 1.00 0.00 C HETATM 132 O26 UNL 1 3.315 4.029 -8.374 1.00 0.00 O HETATM 133 O27 UNL 1 2.786 5.806 -7.125 1.00 0.00 O HETATM 134 H1 UNL 1 4.652 -5.881 -0.525 1.00 0.00 H HETATM 135 H2 UNL 1 3.784 -6.224 0.994 1.00 0.00 H HETATM 136 H3 UNL 1 5.603 -6.004 0.978 1.00 0.00 H HETATM 137 H4 UNL 1 3.390 -3.975 0.884 1.00 0.00 H HETATM 138 H5 UNL 1 4.962 -3.986 1.825 1.00 0.00 H HETATM 139 H6 UNL 1 4.698 -3.851 -1.227 1.00 0.00 H HETATM 140 H7 UNL 1 7.063 -3.207 -1.152 1.00 0.00 H HETATM 141 H8 UNL 1 6.638 -4.840 -0.539 1.00 0.00 H HETATM 142 H9 UNL 1 7.105 -3.647 0.659 1.00 0.00 H HETATM 143 H10 UNL 1 5.308 -1.408 -1.074 1.00 0.00 H HETATM 144 H11 UNL 1 2.695 -2.512 -0.086 1.00 0.00 H HETATM 145 H12 UNL 1 0.746 -1.142 -0.879 1.00 0.00 H HETATM 146 H13 UNL 1 -0.175 -1.690 -2.962 1.00 0.00 H HETATM 147 H14 UNL 1 1.421 -1.406 -3.831 1.00 0.00 H HETATM 148 H15 UNL 1 3.176 -2.961 -3.572 1.00 0.00 H HETATM 149 H16 UNL 1 3.778 -5.394 -3.478 1.00 0.00 H HETATM 150 H17 UNL 1 2.075 -7.908 -3.432 1.00 0.00 H HETATM 151 H18 UNL 1 -0.003 -6.217 -1.840 1.00 0.00 H HETATM 152 H19 UNL 1 -0.603 -3.792 -1.938 1.00 0.00 H HETATM 153 H20 UNL 1 1.347 0.815 -3.098 1.00 0.00 H HETATM 154 H21 UNL 1 -1.491 2.114 -2.848 1.00 0.00 H HETATM 155 H22 UNL 1 1.242 3.254 -2.396 1.00 0.00 H HETATM 156 H23 UNL 1 0.212 3.089 -3.941 1.00 0.00 H HETATM 157 H24 UNL 1 -0.060 4.398 -2.786 1.00 0.00 H HETATM 158 H25 UNL 1 -0.826 4.037 -0.717 1.00 0.00 H HETATM 159 H26 UNL 1 -3.534 5.109 -0.381 1.00 0.00 H HETATM 160 H27 UNL 1 -1.491 4.640 1.181 1.00 0.00 H HETATM 161 H28 UNL 1 -2.498 3.430 2.017 1.00 0.00 H HETATM 162 H29 UNL 1 -4.197 5.053 2.552 1.00 0.00 H HETATM 163 H30 UNL 1 -3.228 6.366 1.690 1.00 0.00 H HETATM 164 H31 UNL 1 -2.120 7.419 4.452 1.00 0.00 H HETATM 165 H32 UNL 1 -4.513 2.677 1.163 1.00 0.00 H HETATM 166 H33 UNL 1 -7.485 2.528 -0.084 1.00 0.00 H HETATM 167 H34 UNL 1 -6.234 2.653 2.607 1.00 0.00 H HETATM 168 H35 UNL 1 -6.115 1.452 1.424 1.00 0.00 H HETATM 169 H36 UNL 1 -8.482 4.845 0.552 1.00 0.00 H HETATM 170 H37 UNL 1 -7.655 4.647 2.152 1.00 0.00 H HETATM 171 H38 UNL 1 -10.020 4.209 2.223 1.00 0.00 H HETATM 172 H39 UNL 1 -9.053 2.840 2.775 1.00 0.00 H HETATM 173 H40 UNL 1 -10.977 1.050 2.017 1.00 0.00 H HETATM 174 H41 UNL 1 8.213 -1.542 0.819 1.00 0.00 H HETATM 175 H42 UNL 1 7.186 -0.920 -0.608 1.00 0.00 H HETATM 176 H43 UNL 1 7.935 1.175 -0.286 1.00 0.00 H HETATM 177 H44 UNL 1 9.200 0.480 0.787 1.00 0.00 H HETATM 178 H45 UNL 1 6.579 1.751 1.479 1.00 0.00 H HETATM 179 H46 UNL 1 8.115 1.690 2.449 1.00 0.00 H HETATM 180 H47 UNL 1 7.891 -0.695 2.749 1.00 0.00 H HETATM 181 H48 UNL 1 7.108 1.863 4.198 1.00 0.00 H HETATM 182 H49 UNL 1 6.394 1.867 6.462 1.00 0.00 H HETATM 183 H50 UNL 1 4.522 0.753 7.360 1.00 0.00 H HETATM 184 H51 UNL 1 4.050 -0.019 5.830 1.00 0.00 H HETATM 185 H52 UNL 1 6.691 -0.984 6.112 1.00 0.00 H HETATM 186 H53 UNL 1 6.452 -0.219 7.697 1.00 0.00 H HETATM 187 H54 UNL 1 6.035 -2.716 7.545 1.00 0.00 H HETATM 188 H55 UNL 1 4.646 -2.387 6.509 1.00 0.00 H HETATM 189 H56 UNL 1 5.060 -1.335 9.378 1.00 0.00 H HETATM 190 H57 UNL 1 3.992 -2.687 8.977 1.00 0.00 H HETATM 191 H58 UNL 1 2.812 -0.637 9.266 1.00 0.00 H HETATM 192 H59 UNL 1 2.573 -1.273 7.714 1.00 0.00 H HETATM 193 H60 UNL 1 3.125 1.640 6.463 1.00 0.00 H HETATM 194 H61 UNL 1 1.499 3.349 6.710 1.00 0.00 H HETATM 195 H62 UNL 1 1.689 5.503 5.525 1.00 0.00 H HETATM 196 H63 UNL 1 3.248 4.980 4.886 1.00 0.00 H HETATM 197 H64 UNL 1 2.735 5.355 7.881 1.00 0.00 H HETATM 198 H65 UNL 1 4.292 4.849 7.051 1.00 0.00 H HETATM 199 H66 UNL 1 3.328 8.454 5.375 1.00 0.00 H HETATM 200 H67 UNL 1 0.609 1.396 5.402 1.00 0.00 H HETATM 201 H68 UNL 1 -0.562 2.377 2.849 1.00 0.00 H HETATM 202 H69 UNL 1 -0.061 -0.050 1.872 1.00 0.00 H HETATM 203 H70 UNL 1 1.229 -0.063 3.027 1.00 0.00 H HETATM 204 H71 UNL 1 1.064 2.219 1.018 1.00 0.00 H HETATM 205 H72 UNL 1 1.731 0.646 0.634 1.00 0.00 H HETATM 206 H73 UNL 1 4.441 2.668 0.901 1.00 0.00 H HETATM 207 H74 UNL 1 3.250 3.860 1.491 1.00 0.00 H HETATM 208 H75 UNL 1 -1.847 0.144 1.786 1.00 0.00 H HETATM 209 H76 UNL 1 -3.888 -0.288 3.706 1.00 0.00 H HETATM 210 H77 UNL 1 -2.094 -2.721 3.368 1.00 0.00 H HETATM 211 H78 UNL 1 -2.349 -1.820 4.861 1.00 0.00 H HETATM 212 H79 UNL 1 -4.577 -2.073 5.040 1.00 0.00 H HETATM 213 H80 UNL 1 -4.858 -2.943 3.473 1.00 0.00 H HETATM 214 H81 UNL 1 -3.411 -3.902 5.963 1.00 0.00 H HETATM 215 H82 UNL 1 -3.331 -4.748 4.329 1.00 0.00 H HETATM 216 H83 UNL 1 -5.159 -5.643 5.813 1.00 0.00 H HETATM 217 H84 UNL 1 -5.842 -4.015 5.907 1.00 0.00 H HETATM 218 H85 UNL 1 -5.290 -5.169 3.237 1.00 0.00 H HETATM 219 H86 UNL 1 -6.655 -5.690 4.089 1.00 0.00 H HETATM 220 H87 UNL 1 -3.452 -3.304 1.969 1.00 0.00 H HETATM 221 H88 UNL 1 -5.462 -3.546 0.486 1.00 0.00 H HETATM 222 H89 UNL 1 -4.319 -4.683 -1.314 1.00 0.00 H HETATM 223 H90 UNL 1 -2.694 -4.109 -0.812 1.00 0.00 H HETATM 224 H91 UNL 1 -5.589 -6.297 -0.073 1.00 0.00 H HETATM 225 H92 UNL 1 -5.504 -8.176 1.588 1.00 0.00 H HETATM 226 H93 UNL 1 -2.768 -8.630 3.888 1.00 0.00 H HETATM 227 H94 UNL 1 -1.787 -6.729 2.943 1.00 0.00 H HETATM 228 H95 UNL 1 -1.787 -4.912 1.396 1.00 0.00 H HETATM 229 H96 UNL 1 -3.634 -3.134 -2.479 1.00 0.00 H HETATM 230 H97 UNL 1 -5.808 -1.711 -3.534 1.00 0.00 H HETATM 231 H98 UNL 1 -3.646 0.380 -3.191 1.00 0.00 H HETATM 232 H99 UNL 1 -5.142 0.341 -4.170 1.00 0.00 H HETATM 233 HA0 UNL 1 -5.829 1.292 -2.445 1.00 0.00 H HETATM 234 HA1 UNL 1 -3.610 0.119 -5.201 1.00 0.00 H HETATM 235 HA2 UNL 1 -2.708 -2.166 -6.939 1.00 0.00 H HETATM 236 HA3 UNL 1 -3.306 0.783 -7.584 1.00 0.00 H HETATM 237 HA4 UNL 1 -2.781 -0.427 -8.785 1.00 0.00 H HETATM 238 HA5 UNL 1 -4.276 -2.243 -9.426 1.00 0.00 H HETATM 239 HA6 UNL 1 -6.643 -2.821 -9.901 1.00 0.00 H HETATM 240 HA7 UNL 1 -8.508 -1.514 -8.849 1.00 0.00 H HETATM 241 HA8 UNL 1 -7.904 0.313 -7.368 1.00 0.00 H HETATM 242 HA9 UNL 1 -5.561 0.899 -6.884 1.00 0.00 H HETATM 243 HB0 UNL 1 -0.829 -0.416 -8.609 1.00 0.00 H HETATM 244 HB1 UNL 1 1.214 -0.530 -6.513 1.00 0.00 H HETATM 245 HB2 UNL 1 1.000 -0.164 -9.610 1.00 0.00 H HETATM 246 HB3 UNL 1 1.326 -1.654 -8.745 1.00 0.00 H HETATM 247 HB4 UNL 1 3.172 -0.945 -9.968 1.00 0.00 H HETATM 248 HB5 UNL 1 4.167 1.398 -8.672 1.00 0.00 H HETATM 249 HB6 UNL 1 2.473 1.680 -9.414 1.00 0.00 H HETATM 250 HB7 UNL 1 3.826 1.133 -10.386 1.00 0.00 H HETATM 251 HB8 UNL 1 3.355 -1.216 -7.089 1.00 0.00 H HETATM 252 HB9 UNL 1 4.465 -1.792 -8.414 1.00 0.00 H HETATM 253 HC0 UNL 1 4.717 -0.161 -7.756 1.00 0.00 H HETATM 254 HC1 UNL 1 3.141 1.618 -6.633 1.00 0.00 H HETATM 255 HC2 UNL 1 1.189 3.855 -6.118 1.00 0.00 H HETATM 256 HC3 UNL 1 4.059 3.259 -5.196 1.00 0.00 H HETATM 257 HC4 UNL 1 2.516 2.795 -4.339 1.00 0.00 H HETATM 258 HC5 UNL 1 3.612 5.602 -5.064 1.00 0.00 H HETATM 259 HC6 UNL 1 1.978 5.362 -4.400 1.00 0.00 H HETATM 260 HC7 UNL 1 3.909 6.113 -1.341 1.00 0.00 H HETATM 261 HC8 UNL 1 3.553 7.100 -2.814 1.00 0.00 H HETATM 262 HC9 UNL 1 1.940 6.222 -6.760 1.00 0.00 H CONECT 1 2 134 135 136 CONECT 2 3 137 138 CONECT 3 4 5 139 CONECT 4 140 141 142 CONECT 5 6 42 143 CONECT 6 7 144 CONECT 7 8 8 9 CONECT 9 10 18 145 CONECT 10 11 146 147 CONECT 11 12 12 17 CONECT 12 13 148 CONECT 13 14 14 149 CONECT 14 15 16 CONECT 15 150 CONECT 16 17 17 151 CONECT 17 152 CONECT 18 19 153 CONECT 19 20 20 21 CONECT 21 22 23 154 CONECT 22 155 156 157 CONECT 23 24 158 CONECT 24 25 25 26 CONECT 26 27 32 159 CONECT 27 28 160 161 CONECT 28 29 162 163 CONECT 29 30 30 31 CONECT 31 164 CONECT 32 33 165 CONECT 33 34 34 35 CONECT 35 36 37 166 CONECT 36 167 168 CONECT 37 38 169 170 CONECT 38 39 171 172 CONECT 39 40 40 41 CONECT 41 173 CONECT 42 43 43 44 CONECT 44 45 48 CONECT 45 46 174 175 CONECT 46 47 176 177 CONECT 47 48 178 179 CONECT 48 49 180 CONECT 49 50 50 51 CONECT 51 52 181 CONECT 52 53 58 182 CONECT 53 54 183 184 CONECT 54 55 185 186 CONECT 55 56 187 188 CONECT 56 57 189 190 CONECT 57 191 192 CONECT 58 59 59 60 CONECT 60 61 193 CONECT 61 62 67 194 CONECT 62 63 195 196 CONECT 63 64 197 198 CONECT 64 65 65 66 CONECT 66 199 CONECT 67 68 68 69 CONECT 69 70 200 CONECT 70 71 76 201 CONECT 71 72 202 203 CONECT 72 73 204 205 CONECT 73 74 75 75 CONECT 74 206 207 CONECT 76 77 77 78 CONECT 78 79 208 CONECT 79 80 85 209 CONECT 80 81 210 211 CONECT 81 82 212 213 CONECT 82 83 214 215 CONECT 83 84 216 217 CONECT 84 218 219 CONECT 85 86 86 87 CONECT 87 88 220 CONECT 88 89 97 221 CONECT 89 90 222 223 CONECT 90 91 91 96 CONECT 91 92 224 CONECT 92 93 93 225 CONECT 93 94 95 CONECT 94 226 CONECT 95 96 96 227 CONECT 96 228 CONECT 97 98 98 99 CONECT 99 100 229 CONECT 100 101 103 230 CONECT 101 102 231 232 CONECT 102 233 CONECT 103 104 104 105 CONECT 105 106 234 CONECT 106 107 114 235 CONECT 107 108 236 237 CONECT 108 109 109 113 CONECT 109 110 238 CONECT 110 111 111 239 CONECT 111 112 240 CONECT 112 113 113 241 CONECT 113 242 CONECT 114 115 115 116 CONECT 116 117 243 CONECT 117 118 122 244 CONECT 118 119 245 246 CONECT 119 120 121 247 CONECT 120 248 249 250 CONECT 121 251 252 253 CONECT 122 123 123 124 CONECT 124 125 254 CONECT 125 126 131 255 CONECT 126 127 256 257 CONECT 127 128 258 259 CONECT 128 129 130 130 CONECT 129 260 261 CONECT 131 132 132 133 CONECT 133 262 END SMILES for HMDB0259621 (Somatotropin (32-46))CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(C)NC(=O)C(CCC(O)=O)NC(=O)C(N)CCC(O)=O)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(O)=O INCHI for HMDB0259621 (Somatotropin (32-46))InChI=1S/C87H129N19O27/c1-6-47(4)72(105-83(128)64(44-51-22-26-53(109)27-23-51)100-73(118)48(5)93-75(120)58(31-36-70(114)115)94-74(119)54(90)28-35-69(112)113)86(131)106-40-14-19-66(106)85(130)98-56(18-11-13-39-89)76(121)97-59(32-37-71(116)117)79(124)96-57(29-33-67(91)110)78(123)95-55(17-10-12-38-88)77(122)102-63(43-50-20-24-52(108)25-21-50)82(127)104-65(45-107)84(129)103-62(42-49-15-8-7-9-16-49)81(126)101-61(41-46(2)3)80(125)99-60(87(132)133)30-34-68(92)111/h7-9,15-16,20-27,46-48,54-66,72,107-109H,6,10-14,17-19,28-45,88-90H2,1-5H3,(H2,91,110)(H2,92,111)(H,93,120)(H,94,119)(H,95,123)(H,96,124)(H,97,121)(H,98,130)(H,99,125)(H,100,118)(H,101,126)(H,102,122)(H,103,129)(H,104,127)(H,105,128)(H,112,113)(H,114,115)(H,116,117)(H,132,133) 3D Structure for HMDB0259621 (Somatotropin (32-46)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C87H129N19O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1873.095 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1871.93052997 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 4-amino-4-{[1-({1-[(1-{[1-(2-{[5-amino-1-({1-[(1-{[5-amino-1-({1-[(1-{[1-({1-[(3-carbamoyl-1-carboxypropyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-phenylethyl]carbamoyl}-2-hydroxyethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)pentyl]carbamoyl}-3-carbamoylpropyl)carbamoyl]-3-carboxypropyl}carbamoyl)pentyl]carbamoyl}pyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)carbamoyl]ethyl}carbamoyl)-3-carboxypropyl]carbamoyl}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 4-amino-4-{[1-({1-[(1-{[1-(2-{[5-amino-1-({1-[(1-{[5-amino-1-({1-[(1-{[1-({1-[(3-carbamoyl-1-carboxypropyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-phenylethyl]carbamoyl}-2-hydroxyethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)pentyl]carbamoyl}-3-carbamoylpropyl)carbamoyl]-3-carboxypropyl}carbamoyl)pentyl]carbamoyl}pyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)carbamoyl]ethyl}carbamoyl)-3-carboxypropyl]carbamoyl}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(C)NC(=O)C(CCC(O)=O)NC(=O)C(N)CCC(O)=O)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C87H129N19O27/c1-6-47(4)72(105-83(128)64(44-51-22-26-53(109)27-23-51)100-73(118)48(5)93-75(120)58(31-36-70(114)115)94-74(119)54(90)28-35-69(112)113)86(131)106-40-14-19-66(106)85(130)98-56(18-11-13-39-89)76(121)97-59(32-37-71(116)117)79(124)96-57(29-33-67(91)110)78(123)95-55(17-10-12-38-88)77(122)102-63(43-50-20-24-52(108)25-21-50)82(127)104-65(45-107)84(129)103-62(42-49-15-8-7-9-16-49)81(126)101-61(41-46(2)3)80(125)99-60(87(132)133)30-34-68(92)111/h7-9,15-16,20-27,46-48,54-66,72,107-109H,6,10-14,17-19,28-45,88-90H2,1-5H3,(H2,91,110)(H2,92,111)(H,93,120)(H,94,119)(H,95,123)(H,96,124)(H,97,121)(H,98,130)(H,99,125)(H,100,118)(H,101,126)(H,102,122)(H,103,129)(H,104,127)(H,105,128)(H,112,113)(H,114,115)(H,116,117)(H,132,133) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UQTJJWAHLAQZCX-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Beta amino acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NMR Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations |
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| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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