Showing metabocard for Seryl-prolyl-seryl-valyl-glutamyl-arginyl-valyl-phenylalanyl-seryl-alanyl-seryl-prolyl-alanyl-leucine (HMDB0250501)
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| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-11 07:31:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-26 23:01:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0250501 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Seryl-prolyl-seryl-valyl-glutamyl-arginyl-valyl-phenylalanyl-seryl-alanyl-seryl-prolyl-alanyl-leucine | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Seryl-prolyl-seryl-valyl-glutamyl-arginyl-valyl-phenylalanyl-seryl-alanyl-seryl-prolyl-alanyl-leucine belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review very few articles have been published on Seryl-prolyl-seryl-valyl-glutamyl-arginyl-valyl-phenylalanyl-seryl-alanyl-seryl-prolyl-alanyl-leucine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Seryl-prolyl-seryl-valyl-glutamyl-arginyl-valyl-phenylalanyl-seryl-alanyl-seryl-prolyl-alanyl-leucine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Seryl-prolyl-seryl-valyl-glutamyl-arginyl-valyl-phenylalanyl-seryl-alanyl-seryl-prolyl-alanyl-leucine 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 HMDB0250501 (Seryl-prolyl-seryl-valyl-glutamyl-arginyl-valyl-phenylalanyl-seryl-alanyl-seryl-prolyl-alanyl-leucine)
Mrv1652309112109322D
102104 0 0 0 0 999 V2000
9.0012 6.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3998 6.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2246 6.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9736 5.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3722 4.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1970 4.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5957 3.9928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6233 5.4215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9460 4.0247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3446 3.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1694 3.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9184 2.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0935 2.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3170 1.8737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8908 1.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0659 1.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2894 0.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.1292 -0.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0490 -1.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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17.2740 -3.6275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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100101 1 0 0 0 0
99102 1 0 0 0 0
M END
3D MOL for HMDB0250501 (Seryl-prolyl-seryl-valyl-glutamyl-arginyl-valyl-phenylalanyl-seryl-alanyl-seryl-prolyl-alanyl-leucine)HMDB0250501
RDKit 3D
Seryl-prolyl-seryl-valyl-glutamyl-arginyl-valyl-phenylalanyl-seryl-alanyl-ser...
205207 0 0 0 0 0 0 0 0999 V2000
-1.0695 -2.8296 -3.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4690 -1.6507 -3.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9783 -0.5881 -4.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4505 -1.4709 -0.6713 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7105 -2.0932 -0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.4038 -0.2972 -0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.8873 -2.5744 1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6935 -1.8394 2.0057 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0714 -3.4931 1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.1615 -3.1061 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9762 -2.9345 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6038 -4.8732 2.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2636 -3.7599 3.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5464 -6.1498 2.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8420 -4.7031 1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8533 -6.0785 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2904 -6.3653 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6397 -5.2198 -2.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3163 -6.7590 -3.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6597 -5.9031 -2.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5582 -7.6141 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9852 -4.2892 -4.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2182 -2.2387 -5.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5808 -2.5233 -7.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2703 -2.3381 -5.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2445 -3.8158 -6.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1686 -0.6118 -3.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4565 2.2875 -5.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9260 0.7848 -3.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1498 2.6102 -3.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1807 1.5229 -4.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9933 0.8818 -5.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4812 4.2019 -6.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5049 3.2447 -5.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2414 1.9459 -4.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7421 -0.1364 -5.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4557 -1.5844 -7.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8648 -0.6646 -9.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5419 1.7406 -9.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8334 3.2417 -7.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3055 4.7546 -3.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1039 5.1596 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7268 6.0519 -1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1546 4.4492 -0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9082 4.7278 2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9028 5.9214 1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2381 3.3150 2.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1503 4.5699 1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2147 5.0345 4.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5457 4.7797 3.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9860 5.8735 5.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9474 6.8004 6.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5910 8.8713 3.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1563 9.3369 4.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4830 2.1798 1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1613 -0.1848 0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8704 0.9401 2.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1345 -0.6833 2.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8476 0.2496 2.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6020 1.8789 3.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5247 -0.5359 5.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4367 0.7225 -0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5788 -0.3502 -0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4383 0.5277 1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6616 -0.9216 2.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9579 1.6501 2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2839 1.0911 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2884 2.0074 3.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1862 -0.1343 4.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3721 -1.6163 5.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4673 0.0523 6.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9716 0.6050 6.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6395 0.2481 8.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5370 -0.6629 7.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4565 -2.4621 8.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0985 -1.5752 8.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5192 -4.9505 8.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4697 -6.7652 7.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5042 -6.1200 6.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5724 -5.3196 8.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2636 -5.8561 9.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8497 -3.8664 10.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4953 -2.4595 -0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4384 -3.7467 -0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4594 -2.3708 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5457 -2.2436 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1711 -3.9383 1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7939 -2.4441 2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4835 -3.4804 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5273 6.9783 -3.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0487 6.8224 -4.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2531 8.0126 -2.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9814 8.4019 -4.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2585 8.8194 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9873 7.9390 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7300 7.3504 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7596 -4.2301 -1.1369 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 1 0
7 8 2 0
7 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
21 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
32 35 1 0
35 36 1 0
36 37 2 0
36 38 1 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
38 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
51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 2 3
58 59 1 0
58 60 1 0
53 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
64 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
74 75 1 0
75 76 2 0
75 77 1 0
77 78 1 0
78 79 1 0
77 80 1 0
80 81 1 0
81 82 2 0
81 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 2 0
88 90 1 0
90 91 1 0
90 92 1 0
92 93 1 0
73 94 1 0
94 95 1 0
94 96 1 0
49 97 1 0
97 98 1 0
97 99 1 0
5100 1 0
100101 2 0
100102 1 0
18 14 1 0
45 40 1 0
87 83 1 0
1103 1 0
1104 1 0
1105 1 0
2106 1 0
3107 1 0
3108 1 0
3109 1 0
4110 1 0
4111 1 0
5112 1 0
6113 1 0
9114 1 0
10115 1 0
10116 1 0
10117 1 0
11118 1 0
14119 1 0
15120 1 0
15121 1 0
16122 1 0
16123 1 0
17124 1 0
17125 1 0
21126 1 0
22127 1 0
22128 1 0
23129 1 0
24130 1 0
27131 1 0
28132 1 0
28133 1 0
28134 1 0
29135 1 0
32136 1 0
33137 1 0
33138 1 0
34139 1 0
35140 1 0
38141 1 0
39142 1 0
39143 1 0
41144 1 0
42145 1 0
43146 1 0
44147 1 0
45148 1 0
46149 1 0
49150 1 0
50151 1 0
53152 1 0
54153 1 0
54154 1 0
55155 1 0
55156 1 0
56157 1 0
56158 1 0
59159 1 0
59160 1 0
60161 1 0
60162 1 0
61163 1 0
64164 1 0
65165 1 0
65166 1 0
66167 1 0
66168 1 0
69169 1 0
70170 1 0
73171 1 0
74172 1 0
77173 1 0
78174 1 0
78175 1 0
79176 1 0
80177 1 0
83178 1 0
84179 1 0
84180 1 0
85181 1 0
85182 1 0
86183 1 0
86184 1 0
90185 1 0
91186 1 0
91187 1 0
92188 1 0
92189 1 0
93190 1 0
94191 1 0
95192 1 0
95193 1 0
95194 1 0
96195 1 0
96196 1 0
96197 1 0
97198 1 0
98199 1 0
98200 1 0
98201 1 0
99202 1 0
99203 1 0
99204 1 0
102205 1 0
M END
3D SDF for HMDB0250501 (Seryl-prolyl-seryl-valyl-glutamyl-arginyl-valyl-phenylalanyl-seryl-alanyl-seryl-prolyl-alanyl-leucine)
Mrv1652309112109322D
102104 0 0 0 0 999 V2000
9.0012 6.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3998 6.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2246 6.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9736 5.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3722 4.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1970 4.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5957 3.9928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6233 5.4215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9460 4.0247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3446 3.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1694 3.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9184 2.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0935 2.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3170 1.8737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8908 1.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0659 1.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2894 0.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1081 0.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2640 -0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5417 -0.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9394 -0.3020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1292 -0.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5891 0.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0490 -1.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5090 -0.7698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3993 -1.8611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1292 -2.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3191 -2.7966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6693 -3.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4794 -3.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3993 -4.0439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9394 -4.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7495 -4.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6693 -5.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -5.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5891 -6.3825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2094 -6.0707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9394 -6.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1292 -7.0062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4794 -7.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2094 -8.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3993 -8.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1292 -9.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3191 -9.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7790 -8.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0490 -7.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -7.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2896 -7.3180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5596 -6.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0195 -5.9148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3698 -6.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9099 -7.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7200 -6.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6398 -7.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6398 -5.6030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.4499 -5.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9900 -6.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7200 -4.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1799 -4.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4499 -3.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9099 -2.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1799 -1.8611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6398 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9099 -0.4579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8297 -1.3934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5301 -4.5116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8002 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2601 -3.1084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6103 -3.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1504 -4.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9605 -4.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5006 -4.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3107 -4.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2306 -5.4471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8803 -2.7966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.6905 -2.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2306 -3.2643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9605 -1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4204 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6905 -0.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6103 -1.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7707 -1.7052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.0407 -0.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5006 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8508 -0.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1209 0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9310 0.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3909 -1.3934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.2011 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4711 -0.4579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7411 -1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5631 -1.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8841 -2.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2604 -3.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5541 -2.6646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.7940 -2.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1361 -2.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6920 -3.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9320 -4.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2740 -3.6275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3499 -4.3020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
5 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
17 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
24 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
35 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
43 48 1 0 0 0 0
41 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
52 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
59 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
70 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
79 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
84 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
86 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
90 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
92 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 2 0 0 0 0
97 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
99102 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0250501
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)CC(NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(O)=O)NC(=O)C(NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(N)CO)C(C)C)C(C)C)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C64H103N17O21/c1-31(2)25-41(63(101)102)74-50(88)35(8)70-57(95)45-18-14-24-81(45)62(100)44(30-85)77-51(89)34(7)69-55(93)42(28-83)75-54(92)40(26-36-15-10-9-11-16-36)73-60(98)49(33(5)6)78-53(91)38(17-12-22-68-64(66)67)71-52(90)39(20-21-47(86)87)72-59(97)48(32(3)4)79-56(94)43(29-84)76-58(96)46-19-13-23-80(46)61(99)37(65)27-82/h9-11,15-16,31-35,37-46,48-49,82-85H,12-14,17-30,65H2,1-8H3,(H,69,93)(H,70,95)(H,71,90)(H,72,97)(H,73,98)(H,74,88)(H,75,92)(H,76,96)(H,77,89)(H,78,91)(H,79,94)(H,86,87)(H,101,102)(H4,66,67,68)
> <INCHI_KEY>
DGAZPTLWGXEFTK-UHFFFAOYSA-N
> <FORMULA>
C64H103N17O21
> <MOLECULAR_WEIGHT>
1446.626
> <EXACT_MASS>
1445.751443405
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
205
> <JCHEM_AVERAGE_POLARIZABILITY>
147.36781934171714
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-[2-(2-{[1-(2-amino-3-hydroxypropanoyl)pyrrolidin-2-yl]formamido}-3-hydroxypropanamido)-3-methylbutanamido]-4-[(1-{[1-({1-[(1-{[1-({1-[2-({1-[(1-carboxy-3-methylbutyl)carbamoyl]ethyl}carbamoyl)pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}-2-hydroxyethyl)carbamoyl]-2-phenylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl)carbamoyl]butanoic acid
> <ALOGPS_LOGP>
-2.32
> <JCHEM_LOGP>
-11.731633022194224
> <ALOGPS_LOGS>
-4.21
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.908771827432633
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2578758670852963
> <JCHEM_PKA_STRONGEST_BASIC>
10.711561427341666
> <JCHEM_POLAR_SURFACE_AREA>
606.66
> <JCHEM_REFRACTIVITY>
357.1237
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.98e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(2-{[1-(2-amino-3-hydroxypropanoyl)pyrrolidin-2-yl]formamido}-3-hydroxypropanamido)-3-methylbutanamido]-4-[(1-{[1-({1-[(1-{[1-({1-[2-({1-[(1-carboxy-3-methylbutyl)carbamoyl]ethyl}carbamoyl)pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}-2-hydroxyethyl)carbamoyl]-2-phenylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl)carbamoyl]butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0250501 (Seryl-prolyl-seryl-valyl-glutamyl-arginyl-valyl-phenylalanyl-seryl-alanyl-seryl-prolyl-alanyl-leucine)HMDB0250501
RDKit 3D
Seryl-prolyl-seryl-valyl-glutamyl-arginyl-valyl-phenylalanyl-seryl-alanyl-ser...
205207 0 0 0 0 0 0 0 0999 V2000
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2.5978 3.4710 -5.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4468 2.5691 -5.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3027 1.6823 -6.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3285 -0.5130 -7.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9866 0.0056 -8.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9573 2.2002 -7.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2174 4.6776 -3.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
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102205 1 0
M END
PDB for HMDB0250501 (Seryl-prolyl-seryl-valyl-glutamyl-arginyl-valyl-phenylalanyl-seryl-alanyl-seryl-prolyl-alanyl-leucine)HEADER PROTEIN 11-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 11-SEP-21 0 HETATM 1 C UNK 0 16.802 12.846 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 17.546 11.498 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 19.086 11.468 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 16.751 10.180 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 17.495 8.831 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 19.034 8.802 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 19.779 7.453 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 19.830 10.120 0.000 0.00 0.00 O+0 HETATM 9 N UNK 0 16.699 7.513 0.000 0.00 0.00 N+0 HETATM 10 C UNK 0 17.443 6.164 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 18.983 6.135 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 16.648 4.846 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 15.108 4.876 0.000 0.00 0.00 C+0 HETATM 14 N UNK 0 17.392 3.498 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 16.596 2.179 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 15.056 2.209 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 17.340 0.831 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 18.868 0.640 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 19.159 -0.872 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 17.811 -1.616 0.000 0.00 0.00 C+0 HETATM 21 N UNK 0 16.687 -0.564 0.000 0.00 0.00 N+0 HETATM 22 C UNK 0 15.175 -0.855 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 14.166 0.309 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 14.670 -2.310 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 13.158 -2.601 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 12.150 -1.437 0.000 0.00 0.00 O+0 HETATM 27 N UNK 0 15.679 -3.474 0.000 0.00 0.00 N+0 HETATM 28 C UNK 0 15.175 -4.929 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 13.662 -5.220 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 16.183 -6.093 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 17.695 -5.802 0.000 0.00 0.00 C+0 HETATM 32 N UNK 0 15.679 -7.549 0.000 0.00 0.00 N+0 HETATM 33 C UNK 0 16.687 -8.713 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 18.199 -8.422 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 16.183 -10.168 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 14.670 -10.459 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 14.166 -11.914 0.000 0.00 0.00 O+0 HETATM 38 N UNK 0 17.191 -11.332 0.000 0.00 0.00 N+0 HETATM 39 C UNK 0 16.687 -12.787 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 15.175 -13.078 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 17.695 -13.951 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 17.191 -15.406 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 15.679 -15.698 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 15.175 -17.153 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 13.662 -17.444 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 12.654 -16.280 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 13.158 -14.824 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 14.670 -14.533 0.000 0.00 0.00 C+0 HETATM 49 N UNK 0 19.207 -13.660 0.000 0.00 0.00 N+0 HETATM 50 C UNK 0 19.711 -12.205 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 18.703 -11.041 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 21.224 -11.914 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 22.232 -13.078 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 23.744 -12.787 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 21.728 -14.533 0.000 0.00 0.00 C+0 HETATM 56 N UNK 0 21.728 -10.459 0.000 0.00 0.00 N+0 HETATM 57 C UNK 0 23.240 -10.168 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 24.248 -11.332 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 23.744 -8.713 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 22.736 -7.549 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 23.240 -6.093 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 22.232 -4.929 0.000 0.00 0.00 C+0 HETATM 63 N UNK 0 22.736 -3.474 0.000 0.00 0.00 N+0 HETATM 64 C UNK 0 21.728 -2.310 0.000 0.00 0.00 C+0 HETATM 65 N UNK 0 22.232 -0.855 0.000 0.00 0.00 N+0 HETATM 66 N UNK 0 20.215 -2.601 0.000 0.00 0.00 N+0 HETATM 67 N UNK 0 25.256 -8.422 0.000 0.00 0.00 N+0 HETATM 68 C UNK 0 25.760 -6.967 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 24.752 -5.802 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 27.273 -6.675 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 28.281 -7.840 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 29.793 -7.549 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 30.801 -8.713 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 32.313 -8.422 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 30.297 -10.168 0.000 0.00 0.00 O+0 HETATM 76 N UNK 0 27.777 -5.220 0.000 0.00 0.00 N+0 HETATM 77 C UNK 0 29.289 -4.929 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 30.297 -6.093 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 29.793 -3.474 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 28.785 -2.310 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 29.289 -0.855 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 27.273 -2.601 0.000 0.00 0.00 C+0 HETATM 83 N UNK 0 31.305 -3.183 0.000 0.00 0.00 N+0 HETATM 84 C UNK 0 31.809 -1.728 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 30.801 -0.564 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 33.322 -1.437 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 33.826 0.018 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 35.338 0.309 0.000 0.00 0.00 O+0 HETATM 89 N UNK 0 34.330 -2.601 0.000 0.00 0.00 N+0 HETATM 90 C UNK 0 35.842 -2.310 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 36.346 -0.855 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 36.850 -3.474 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 38.385 -3.343 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 38.984 -4.761 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 37.819 -5.770 0.000 0.00 0.00 C+0 HETATM 96 N UNK 0 36.501 -4.974 0.000 0.00 0.00 N+0 HETATM 97 C UNK 0 35.082 -5.573 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 33.854 -4.644 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 34.892 -7.101 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 33.473 -7.700 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 32.245 -6.771 0.000 0.00 0.00 O+0 HETATM 102 N UNK 0 36.120 -8.030 0.000 0.00 0.00 N+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 9 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 CONECT 9 5 10 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 14 CONECT 13 12 CONECT 14 12 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 21 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 17 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 27 CONECT 25 24 26 CONECT 26 25 CONECT 27 24 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 32 CONECT 31 30 CONECT 32 30 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 38 CONECT 36 35 37 CONECT 37 36 CONECT 38 35 39 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 49 CONECT 42 41 43 CONECT 43 42 44 48 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 43 CONECT 49 41 50 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 56 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 CONECT 56 52 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 67 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 CONECT 67 59 68 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 76 CONECT 71 70 72 CONECT 72 71 73 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 CONECT 76 70 77 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 83 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 CONECT 83 79 84 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 84 87 89 CONECT 87 86 88 CONECT 88 87 CONECT 89 86 90 CONECT 90 89 91 92 CONECT 91 90 CONECT 92 90 93 96 CONECT 93 92 94 CONECT 94 93 95 CONECT 95 94 96 CONECT 96 95 92 97 CONECT 97 96 98 99 CONECT 98 97 CONECT 99 97 100 102 CONECT 100 99 101 CONECT 101 100 CONECT 102 99 MASTER 0 0 0 0 0 0 0 0 102 0 208 0 END 3D PDB for HMDB0250501 (Seryl-prolyl-seryl-valyl-glutamyl-arginyl-valyl-phenylalanyl-seryl-alanyl-seryl-prolyl-alanyl-leucine)COMPND HMDB0250501 HETATM 1 C1 UNL 1 -1.069 -2.830 -3.935 1.00 0.00 C HETATM 2 C2 UNL 1 -1.469 -1.651 -3.062 1.00 0.00 C HETATM 3 C3 UNL 1 -1.978 -0.588 -4.060 1.00 0.00 C HETATM 4 C4 UNL 1 -0.319 -1.110 -2.301 1.00 0.00 C HETATM 5 C5 UNL 1 0.334 -2.072 -1.371 1.00 0.00 C HETATM 6 N1 UNL 1 1.451 -1.471 -0.671 1.00 0.00 N HETATM 7 C6 UNL 1 2.710 -2.093 -0.631 1.00 0.00 C HETATM 8 O1 UNL 1 2.833 -3.217 -1.223 1.00 0.00 O HETATM 9 C7 UNL 1 3.897 -1.548 0.036 1.00 0.00 C HETATM 10 C8 UNL 1 4.404 -0.297 -0.716 1.00 0.00 C HETATM 11 N2 UNL 1 5.009 -2.508 -0.092 1.00 0.00 N HETATM 12 C9 UNL 1 5.887 -2.574 1.019 1.00 0.00 C HETATM 13 O2 UNL 1 5.693 -1.839 2.006 1.00 0.00 O HETATM 14 C10 UNL 1 7.071 -3.493 1.095 1.00 0.00 C HETATM 15 C11 UNL 1 6.728 -4.373 2.318 1.00 0.00 C HETATM 16 C12 UNL 1 5.713 -5.289 1.618 1.00 0.00 C HETATM 17 C13 UNL 1 6.542 -5.636 0.335 1.00 0.00 C HETATM 18 N3 UNL 1 7.171 -4.391 -0.046 1.00 0.00 N HETATM 19 C14 UNL 1 7.733 -4.082 -1.310 1.00 0.00 C HETATM 20 O3 UNL 1 8.296 -2.958 -1.399 1.00 0.00 O HETATM 21 C15 UNL 1 7.710 -4.930 -2.515 1.00 0.00 C HETATM 22 C16 UNL 1 8.557 -6.146 -2.472 1.00 0.00 C HETATM 23 O4 UNL 1 8.312 -6.991 -1.419 1.00 0.00 O HETATM 24 N4 UNL 1 8.092 -4.106 -3.689 1.00 0.00 N HETATM 25 C17 UNL 1 7.208 -3.111 -4.129 1.00 0.00 C HETATM 26 O5 UNL 1 6.119 -3.002 -3.417 1.00 0.00 O HETATM 27 C18 UNL 1 7.332 -2.199 -5.251 1.00 0.00 C HETATM 28 C19 UNL 1 6.250 -2.727 -6.289 1.00 0.00 C HETATM 29 N5 UNL 1 6.935 -0.858 -4.907 1.00 0.00 N HETATM 30 C20 UNL 1 6.294 0.118 -5.673 1.00 0.00 C HETATM 31 O6 UNL 1 5.967 -0.199 -6.879 1.00 0.00 O HETATM 32 C21 UNL 1 5.964 1.452 -5.185 1.00 0.00 C HETATM 33 C22 UNL 1 6.361 1.598 -3.722 1.00 0.00 C HETATM 34 O7 UNL 1 7.759 1.454 -3.670 1.00 0.00 O HETATM 35 N6 UNL 1 4.519 1.694 -5.392 1.00 0.00 N HETATM 36 C23 UNL 1 3.924 2.916 -5.155 1.00 0.00 C HETATM 37 O8 UNL 1 4.821 3.827 -4.744 1.00 0.00 O HETATM 38 C24 UNL 1 2.598 3.471 -5.215 1.00 0.00 C HETATM 39 C25 UNL 1 1.447 2.569 -5.354 1.00 0.00 C HETATM 40 C26 UNL 1 1.303 1.682 -6.499 1.00 0.00 C HETATM 41 C27 UNL 1 1.471 0.342 -6.423 1.00 0.00 C HETATM 42 C28 UNL 1 1.328 -0.513 -7.489 1.00 0.00 C HETATM 43 C29 UNL 1 0.987 0.006 -8.748 1.00 0.00 C HETATM 44 C30 UNL 1 0.813 1.363 -8.833 1.00 0.00 C HETATM 45 C31 UNL 1 0.957 2.200 -7.775 1.00 0.00 C HETATM 46 N7 UNL 1 2.376 4.330 -4.042 1.00 0.00 N HETATM 47 C32 UNL 1 1.217 4.678 -3.399 1.00 0.00 C HETATM 48 O9 UNL 1 0.073 4.307 -3.703 1.00 0.00 O HETATM 49 C33 UNL 1 1.273 5.589 -2.181 1.00 0.00 C HETATM 50 N8 UNL 1 0.065 5.412 -1.398 1.00 0.00 N HETATM 51 C34 UNL 1 -0.030 4.310 -0.466 1.00 0.00 C HETATM 52 O10 UNL 1 0.985 3.553 -0.410 1.00 0.00 O HETATM 53 C35 UNL 1 -1.219 4.059 0.370 1.00 0.00 C HETATM 54 C36 UNL 1 -1.009 4.862 1.669 1.00 0.00 C HETATM 55 C37 UNL 1 0.250 4.404 2.364 1.00 0.00 C HETATM 56 C38 UNL 1 0.541 5.180 3.631 1.00 0.00 C HETATM 57 N9 UNL 1 0.748 6.596 3.412 1.00 0.00 N HETATM 58 C39 UNL 1 1.559 7.216 4.227 1.00 0.00 C HETATM 59 N10 UNL 1 2.223 6.576 5.287 1.00 0.00 N HETATM 60 N11 UNL 1 1.765 8.604 4.013 1.00 0.00 N HETATM 61 N12 UNL 1 -1.326 2.668 0.749 1.00 0.00 N HETATM 62 C40 UNL 1 -2.544 1.987 0.612 1.00 0.00 C HETATM 63 O11 UNL 1 -3.510 2.704 0.128 1.00 0.00 O HETATM 64 C41 UNL 1 -2.896 0.611 0.924 1.00 0.00 C HETATM 65 C42 UNL 1 -3.023 0.417 2.464 1.00 0.00 C HETATM 66 C43 UNL 1 -1.724 0.756 3.174 1.00 0.00 C HETATM 67 C44 UNL 1 -1.845 0.531 4.629 1.00 0.00 C HETATM 68 O12 UNL 1 -3.051 0.420 5.078 1.00 0.00 O HETATM 69 O13 UNL 1 -0.835 0.427 5.546 1.00 0.00 O HETATM 70 N13 UNL 1 -4.225 0.318 0.394 1.00 0.00 N HETATM 71 C45 UNL 1 -5.227 -0.425 1.029 1.00 0.00 C HETATM 72 O14 UNL 1 -5.108 -0.907 2.178 1.00 0.00 O HETATM 73 C46 UNL 1 -6.542 -0.705 0.374 1.00 0.00 C HETATM 74 N14 UNL 1 -7.600 -0.413 1.250 1.00 0.00 N HETATM 75 C47 UNL 1 -8.757 -1.086 1.561 1.00 0.00 C HETATM 76 O15 UNL 1 -9.131 -2.183 1.133 1.00 0.00 O HETATM 77 C48 UNL 1 -9.674 -0.398 2.577 1.00 0.00 C HETATM 78 C49 UNL 1 -9.873 1.020 2.223 1.00 0.00 C HETATM 79 O16 UNL 1 -10.747 1.621 3.126 1.00 0.00 O HETATM 80 N15 UNL 1 -9.116 -0.733 3.821 1.00 0.00 N HETATM 81 C50 UNL 1 -9.414 -1.605 4.881 1.00 0.00 C HETATM 82 O17 UNL 1 -10.400 -2.340 4.863 1.00 0.00 O HETATM 83 C51 UNL 1 -8.415 -1.536 5.999 1.00 0.00 C HETATM 84 C52 UNL 1 -8.435 -0.186 6.647 1.00 0.00 C HETATM 85 C53 UNL 1 -7.546 -0.494 7.877 1.00 0.00 C HETATM 86 C54 UNL 1 -8.171 -1.855 8.297 1.00 0.00 C HETATM 87 N16 UNL 1 -8.456 -2.510 7.014 1.00 0.00 N HETATM 88 C55 UNL 1 -8.645 -3.926 6.902 1.00 0.00 C HETATM 89 O18 UNL 1 -8.959 -4.317 5.707 1.00 0.00 O HETATM 90 C56 UNL 1 -8.524 -4.953 7.914 1.00 0.00 C HETATM 91 N17 UNL 1 -8.611 -6.273 7.216 1.00 0.00 N HETATM 92 C57 UNL 1 -9.558 -5.002 8.998 1.00 0.00 C HETATM 93 O19 UNL 1 -9.604 -3.885 9.781 1.00 0.00 O HETATM 94 C58 UNL 1 -6.588 -2.260 0.169 1.00 0.00 C HETATM 95 C59 UNL 1 -5.413 -2.633 -0.739 1.00 0.00 C HETATM 96 C60 UNL 1 -6.504 -3.022 1.427 1.00 0.00 C HETATM 97 C61 UNL 1 1.571 6.991 -2.559 1.00 0.00 C HETATM 98 C62 UNL 1 0.532 7.573 -3.495 1.00 0.00 C HETATM 99 C63 UNL 1 1.842 7.831 -1.348 1.00 0.00 C HETATM 100 C64 UNL 1 -0.576 -2.660 -0.352 1.00 0.00 C HETATM 101 O20 UNL 1 -0.260 -2.482 0.863 1.00 0.00 O HETATM 102 O21 UNL 1 -1.696 -3.358 -0.662 1.00 0.00 O HETATM 103 H1 UNL 1 -0.416 -3.553 -3.455 1.00 0.00 H HETATM 104 H2 UNL 1 -0.508 -2.375 -4.794 1.00 0.00 H HETATM 105 H3 UNL 1 -1.974 -3.288 -4.347 1.00 0.00 H HETATM 106 H4 UNL 1 -2.274 -1.954 -2.389 1.00 0.00 H HETATM 107 H5 UNL 1 -2.924 -0.189 -3.605 1.00 0.00 H HETATM 108 H6 UNL 1 -1.210 0.205 -4.087 1.00 0.00 H HETATM 109 H7 UNL 1 -2.176 -1.040 -5.060 1.00 0.00 H HETATM 110 H8 UNL 1 -0.642 -0.166 -1.806 1.00 0.00 H HETATM 111 H9 UNL 1 0.474 -0.767 -3.024 1.00 0.00 H HETATM 112 H10 UNL 1 0.752 -2.926 -1.960 1.00 0.00 H HETATM 113 H11 UNL 1 1.297 -0.578 -0.204 1.00 0.00 H HETATM 114 H12 UNL 1 3.765 -1.200 1.063 1.00 0.00 H HETATM 115 H13 UNL 1 5.377 0.011 -0.337 1.00 0.00 H HETATM 116 H14 UNL 1 3.678 0.523 -0.689 1.00 0.00 H HETATM 117 H15 UNL 1 4.529 -0.624 -1.769 1.00 0.00 H HETATM 118 H16 UNL 1 5.162 -3.106 -0.905 1.00 0.00 H HETATM 119 H17 UNL 1 7.976 -2.935 1.290 1.00 0.00 H HETATM 120 H18 UNL 1 7.604 -4.873 2.690 1.00 0.00 H HETATM 121 H19 UNL 1 6.264 -3.760 3.102 1.00 0.00 H HETATM 122 H20 UNL 1 5.546 -6.150 2.247 1.00 0.00 H HETATM 123 H21 UNL 1 4.842 -4.703 1.363 1.00 0.00 H HETATM 124 H22 UNL 1 5.853 -6.079 -0.357 1.00 0.00 H HETATM 125 H23 UNL 1 7.290 -6.365 0.792 1.00 0.00 H HETATM 126 H24 UNL 1 6.640 -5.220 -2.738 1.00 0.00 H HETATM 127 H25 UNL 1 8.316 -6.759 -3.399 1.00 0.00 H HETATM 128 H26 UNL 1 9.660 -5.903 -2.493 1.00 0.00 H HETATM 129 H27 UNL 1 7.558 -7.614 -1.552 1.00 0.00 H HETATM 130 H28 UNL 1 8.985 -4.289 -4.129 1.00 0.00 H HETATM 131 H29 UNL 1 8.218 -2.239 -5.835 1.00 0.00 H HETATM 132 H30 UNL 1 6.581 -2.523 -7.300 1.00 0.00 H HETATM 133 H31 UNL 1 5.270 -2.338 -5.992 1.00 0.00 H HETATM 134 H32 UNL 1 6.245 -3.816 -6.121 1.00 0.00 H HETATM 135 H33 UNL 1 7.169 -0.612 -3.890 1.00 0.00 H HETATM 136 H34 UNL 1 6.457 2.287 -5.683 1.00 0.00 H HETATM 137 H35 UNL 1 5.926 0.785 -3.093 1.00 0.00 H HETATM 138 H36 UNL 1 6.150 2.610 -3.386 1.00 0.00 H HETATM 139 H37 UNL 1 8.181 1.523 -4.579 1.00 0.00 H HETATM 140 H38 UNL 1 3.993 0.882 -5.722 1.00 0.00 H HETATM 141 H39 UNL 1 2.481 4.202 -6.078 1.00 0.00 H HETATM 142 H40 UNL 1 0.505 3.245 -5.446 1.00 0.00 H HETATM 143 H41 UNL 1 1.241 1.946 -4.428 1.00 0.00 H HETATM 144 H42 UNL 1 1.742 -0.136 -5.464 1.00 0.00 H HETATM 145 H43 UNL 1 1.456 -1.584 -7.421 1.00 0.00 H HETATM 146 H44 UNL 1 0.865 -0.665 -9.587 1.00 0.00 H HETATM 147 H45 UNL 1 0.542 1.741 -9.829 1.00 0.00 H HETATM 148 H46 UNL 1 0.833 3.242 -7.841 1.00 0.00 H HETATM 149 H47 UNL 1 3.305 4.755 -3.649 1.00 0.00 H HETATM 150 H48 UNL 1 2.104 5.160 -1.585 1.00 0.00 H HETATM 151 H49 UNL 1 -0.727 6.052 -1.498 1.00 0.00 H HETATM 152 H50 UNL 1 -2.155 4.449 -0.052 1.00 0.00 H HETATM 153 H51 UNL 1 -1.908 4.728 2.292 1.00 0.00 H HETATM 154 H52 UNL 1 -0.903 5.921 1.404 1.00 0.00 H HETATM 155 H53 UNL 1 0.238 3.315 2.562 1.00 0.00 H HETATM 156 H54 UNL 1 1.150 4.570 1.704 1.00 0.00 H HETATM 157 H55 UNL 1 -0.215 5.035 4.422 1.00 0.00 H HETATM 158 H56 UNL 1 1.546 4.780 3.971 1.00 0.00 H HETATM 159 H57 UNL 1 2.986 5.873 5.173 1.00 0.00 H HETATM 160 H58 UNL 1 1.947 6.800 6.280 1.00 0.00 H HETATM 161 H59 UNL 1 2.591 8.871 3.412 1.00 0.00 H HETATM 162 H60 UNL 1 1.156 9.337 4.415 1.00 0.00 H HETATM 163 H61 UNL 1 -0.483 2.180 1.087 1.00 0.00 H HETATM 164 H62 UNL 1 -2.161 -0.185 0.682 1.00 0.00 H HETATM 165 H63 UNL 1 -3.870 0.940 2.867 1.00 0.00 H HETATM 166 H64 UNL 1 -3.134 -0.683 2.654 1.00 0.00 H HETATM 167 H65 UNL 1 -0.848 0.250 2.786 1.00 0.00 H HETATM 168 H66 UNL 1 -1.602 1.879 3.077 1.00 0.00 H HETATM 169 H67 UNL 1 -0.525 -0.536 5.775 1.00 0.00 H HETATM 170 H68 UNL 1 -4.437 0.723 -0.579 1.00 0.00 H HETATM 171 H69 UNL 1 -6.579 -0.350 -0.649 1.00 0.00 H HETATM 172 H70 UNL 1 -7.438 0.528 1.789 1.00 0.00 H HETATM 173 H71 UNL 1 -10.662 -0.922 2.435 1.00 0.00 H HETATM 174 H72 UNL 1 -8.958 1.650 2.219 1.00 0.00 H HETATM 175 H73 UNL 1 -10.284 1.091 1.186 1.00 0.00 H HETATM 176 H74 UNL 1 -10.288 2.007 3.890 1.00 0.00 H HETATM 177 H75 UNL 1 -8.186 -0.134 4.001 1.00 0.00 H HETATM 178 H76 UNL 1 -7.372 -1.616 5.528 1.00 0.00 H HETATM 179 H77 UNL 1 -9.467 0.052 6.954 1.00 0.00 H HETATM 180 H78 UNL 1 -7.972 0.605 6.048 1.00 0.00 H HETATM 181 H79 UNL 1 -7.639 0.248 8.660 1.00 0.00 H HETATM 182 H80 UNL 1 -6.537 -0.663 7.500 1.00 0.00 H HETATM 183 H81 UNL 1 -7.456 -2.462 8.837 1.00 0.00 H HETATM 184 H82 UNL 1 -9.099 -1.575 8.842 1.00 0.00 H HETATM 185 H83 UNL 1 -7.519 -4.951 8.419 1.00 0.00 H HETATM 186 H84 UNL 1 -9.470 -6.765 7.473 1.00 0.00 H HETATM 187 H85 UNL 1 -8.504 -6.120 6.207 1.00 0.00 H HETATM 188 H86 UNL 1 -10.572 -5.320 8.622 1.00 0.00 H HETATM 189 H87 UNL 1 -9.264 -5.856 9.668 1.00 0.00 H HETATM 190 H88 UNL 1 -8.850 -3.866 10.437 1.00 0.00 H HETATM 191 H89 UNL 1 -7.495 -2.460 -0.389 1.00 0.00 H HETATM 192 H90 UNL 1 -5.438 -3.747 -0.806 1.00 0.00 H HETATM 193 H91 UNL 1 -4.459 -2.371 -0.296 1.00 0.00 H HETATM 194 H92 UNL 1 -5.546 -2.244 -1.771 1.00 0.00 H HETATM 195 H93 UNL 1 -7.171 -3.938 1.416 1.00 0.00 H HETATM 196 H94 UNL 1 -6.794 -2.444 2.313 1.00 0.00 H HETATM 197 H95 UNL 1 -5.484 -3.480 1.559 1.00 0.00 H HETATM 198 H96 UNL 1 2.527 6.978 -3.138 1.00 0.00 H HETATM 199 H97 UNL 1 0.049 6.822 -4.116 1.00 0.00 H HETATM 200 H98 UNL 1 -0.253 8.013 -2.820 1.00 0.00 H HETATM 201 H99 UNL 1 0.981 8.402 -4.050 1.00 0.00 H HETATM 202 HA0 UNL 1 2.259 8.819 -1.703 1.00 0.00 H HETATM 203 HA1 UNL 1 0.987 7.939 -0.683 1.00 0.00 H HETATM 204 HA2 UNL 1 2.730 7.350 -0.835 1.00 0.00 H HETATM 205 HA3 UNL 1 -1.760 -4.230 -1.137 1.00 0.00 H CONECT 1 2 103 104 105 CONECT 2 3 4 106 CONECT 3 107 108 109 CONECT 4 5 110 111 CONECT 5 6 100 112 CONECT 6 7 113 CONECT 7 8 8 9 CONECT 9 10 11 114 CONECT 10 115 116 117 CONECT 11 12 118 CONECT 12 13 13 14 CONECT 14 15 18 119 CONECT 15 16 120 121 CONECT 16 17 122 123 CONECT 17 18 124 125 CONECT 18 19 CONECT 19 20 20 21 CONECT 21 22 24 126 CONECT 22 23 127 128 CONECT 23 129 CONECT 24 25 130 CONECT 25 26 26 27 CONECT 27 28 29 131 CONECT 28 132 133 134 CONECT 29 30 135 CONECT 30 31 31 32 CONECT 32 33 35 136 CONECT 33 34 137 138 CONECT 34 139 CONECT 35 36 140 CONECT 36 37 37 38 CONECT 38 39 46 141 CONECT 39 40 142 143 CONECT 40 41 41 45 CONECT 41 42 144 CONECT 42 43 43 145 CONECT 43 44 146 CONECT 44 45 45 147 CONECT 45 148 CONECT 46 47 149 CONECT 47 48 48 49 CONECT 49 50 97 150 CONECT 50 51 151 CONECT 51 52 52 53 CONECT 53 54 61 152 CONECT 54 55 153 154 CONECT 55 56 155 156 CONECT 56 57 157 158 CONECT 57 58 58 CONECT 58 59 60 CONECT 59 159 160 CONECT 60 161 162 CONECT 61 62 163 CONECT 62 63 63 64 CONECT 64 65 70 164 CONECT 65 66 165 166 CONECT 66 67 167 168 CONECT 67 68 68 69 CONECT 69 169 CONECT 70 71 170 CONECT 71 72 72 73 CONECT 73 74 94 171 CONECT 74 75 172 CONECT 75 76 76 77 CONECT 77 78 80 173 CONECT 78 79 174 175 CONECT 79 176 CONECT 80 81 177 CONECT 81 82 82 83 CONECT 83 84 87 178 CONECT 84 85 179 180 CONECT 85 86 181 182 CONECT 86 87 183 184 CONECT 87 88 CONECT 88 89 89 90 CONECT 90 91 92 185 CONECT 91 186 187 CONECT 92 93 188 189 CONECT 93 190 CONECT 94 95 96 191 CONECT 95 192 193 194 CONECT 96 195 196 197 CONECT 97 98 99 198 CONECT 98 199 200 201 CONECT 99 202 203 204 CONECT 100 101 101 102 CONECT 102 205 END SMILES for HMDB0250501 (Seryl-prolyl-seryl-valyl-glutamyl-arginyl-valyl-phenylalanyl-seryl-alanyl-seryl-prolyl-alanyl-leucine)CC(C)CC(NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(O)=O)NC(=O)C(NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(N)CO)C(C)C)C(C)C)C(O)=O INCHI for HMDB0250501 (Seryl-prolyl-seryl-valyl-glutamyl-arginyl-valyl-phenylalanyl-seryl-alanyl-seryl-prolyl-alanyl-leucine)InChI=1S/C64H103N17O21/c1-31(2)25-41(63(101)102)74-50(88)35(8)70-57(95)45-18-14-24-81(45)62(100)44(30-85)77-51(89)34(7)69-55(93)42(28-83)75-54(92)40(26-36-15-10-9-11-16-36)73-60(98)49(33(5)6)78-53(91)38(17-12-22-68-64(66)67)71-52(90)39(20-21-47(86)87)72-59(97)48(32(3)4)79-56(94)43(29-84)76-58(96)46-19-13-23-80(46)61(99)37(65)27-82/h9-11,15-16,31-35,37-46,48-49,82-85H,12-14,17-30,65H2,1-8H3,(H,69,93)(H,70,95)(H,71,90)(H,72,97)(H,73,98)(H,74,88)(H,75,92)(H,76,96)(H,77,89)(H,78,91)(H,79,94)(H,86,87)(H,101,102)(H4,66,67,68) Structure for HMDB0250501 (Seryl-prolyl-seryl-valyl-glutamyl-arginyl-valyl-phenylalanyl-seryl-alanyl-seryl-prolyl-alanyl-leucine)
3D Structure for HMDB0250501 (Seryl-prolyl-seryl-valyl-glutamyl-arginyl-valyl-phenylalanyl-seryl-alanyl-seryl-prolyl-alanyl-leucine) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C64H103N17O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1446.626 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1445.751443405 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 4-[2-(2-{[1-(2-amino-3-hydroxypropanoyl)pyrrolidin-2-yl]formamido}-3-hydroxypropanamido)-3-methylbutanamido]-4-[(1-{[1-({1-[(1-{[1-({1-[2-({1-[(1-carboxy-3-methylbutyl)carbamoyl]ethyl}carbamoyl)pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}-2-hydroxyethyl)carbamoyl]-2-phenylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl)carbamoyl]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 4-[2-(2-{[1-(2-amino-3-hydroxypropanoyl)pyrrolidin-2-yl]formamido}-3-hydroxypropanamido)-3-methylbutanamido]-4-[(1-{[1-({1-[(1-{[1-({1-[2-({1-[(1-carboxy-3-methylbutyl)carbamoyl]ethyl}carbamoyl)pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}-2-hydroxyethyl)carbamoyl]-2-phenylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl)carbamoyl]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CC(NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(O)=O)NC(=O)C(NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(N)CO)C(C)C)C(C)C)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C64H103N17O21/c1-31(2)25-41(63(101)102)74-50(88)35(8)70-57(95)45-18-14-24-81(45)62(100)44(30-85)77-51(89)34(7)69-55(93)42(28-83)75-54(92)40(26-36-15-10-9-11-16-36)73-60(98)49(33(5)6)78-53(91)38(17-12-22-68-64(66)67)71-52(90)39(20-21-47(86)87)72-59(97)48(32(3)4)79-56(94)43(29-84)76-58(96)46-19-13-23-80(46)61(99)37(65)27-82/h9-11,15-16,31-35,37-46,48-49,82-85H,12-14,17-30,65H2,1-8H3,(H,69,93)(H,70,95)(H,71,90)(H,72,97)(H,73,98)(H,74,88)(H,75,92)(H,76,96)(H,77,89)(H,78,91)(H,79,94)(H,86,87)(H,101,102)(H4,66,67,68) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DGAZPTLWGXEFTK-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations |
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| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways | Not Available
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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 | 10677344 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 21924251 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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