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Showing metabocard for Apelin (1-12) (HMDB0060264)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2013-05-09 21:14:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 03:17:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0060264 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Apelin (1-12) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Apelin (1-12) 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. Apelin (1-12) is a very strong basic compound (based on its pKa). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0060264 (Apelin (1-12))
Mrv0541 05091314142D
98101 0 0 0 0 999 V2000
8.7827 11.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8103 9.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6884 14.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 14.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8777 14.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8655 7.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0239 4.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5429 9.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2688 4.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0578 9.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1288 14.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4393 7.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4838 3.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2652 10.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4247 5.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8472 10.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4838 1.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9437 0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8006 12.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0528 14.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6904 7.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8340 4.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0595 10.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9911 4.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5858 10.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3643 13.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5592 10.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0295 13.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3263 14.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9329 11.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6861 9.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1316 13.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3841 10.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8544 13.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2137 2.3845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5550 13.3962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6144 7.7771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6736 3.9436 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0403 12.1129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1606 9.9121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6309 12.7217 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0847 10.5866 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1093 11.0953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2434 5.6261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8631 10.8664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2137 0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1080 11.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4036 2.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1564 12.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1882 8.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3358 9.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8060 12.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6585 11.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6730 11.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6420 6.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4036 4.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8438 11.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5398 11.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9414 6.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1842 4.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3734 15.4834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7538 3.0081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0239 0.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3400 7.1344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3676 5.7058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.4543 3.9436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7243 5.3468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1157 13.8968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1166 6.3962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3741 4.8790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3315 12.6579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3521 12.8020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3798 13.4121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2158 7.0548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1336 3.3199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4765 11.5106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5868 9.2057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0571 12.0153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9096 10.6026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2906 11.1974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5935 4.8790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0835 11.1364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8612 9.8484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6736 -0.4219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3182 12.6261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8635 1.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5826 11.9675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3634 8.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9372 9.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4074 11.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8336 11.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4333 12.4870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4669 6.3643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9437 5.3468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4076 12.5281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2868 10.9883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4694 12.1603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1246 14.2940 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0 0 0 0
11 4 1 0 0 0 0
12 6 1 0 0 0 0
13 7 1 0 0 0 0
14 8 1 0 0 0 0
15 9 1 0 0 0 0
16 10 1 0 0 0 0
18 17 1 0 0 0 0
20 5 1 0 0 0 0
21 6 1 0 0 0 0
22 7 1 0 0 0 0
23 8 1 0 0 0 0
24 9 1 0 0 0 0
25 10 1 0 0 0 0
26 19 1 0 0 0 0
33 1 1 0 0 0 0
33 2 1 0 0 0 0
33 27 1 0 0 0 0
34 28 1 0 0 0 0
34 29 2 0 0 0 0
35 17 1 0 0 0 0
36 11 1 0 0 0 0
37 12 1 0 0 0 0
38 13 1 0 0 0 0
39 19 1 0 0 0 0
40 27 1 0 0 0 0
41 28 1 0 0 0 0
42 31 1 0 0 0 0
43 14 1 0 0 0 0
44 15 1 0 0 0 0
45 16 1 0 0 0 0
46 18 1 0 0 0 0
47 30 1 0 0 0 0
48 35 1 0 0 0 0
49 36 1 0 0 0 0
50 37 1 0 0 0 0
51 40 1 0 0 0 0
52 41 1 0 0 0 0
53 42 1 0 0 0 0
43 54 1 1 0 0 0
44 55 1 1 0 0 0
56 38 1 0 0 0 0
57 39 1 0 0 0 0
45 58 1 6 0 0 0
61 20 1 0 0 0 0
35 62 1 6 0 0 0
63 46 2 0 0 0 0
64 59 2 0 0 0 0
65 59 1 0 0 0 0
66 60 2 0 0 0 0
67 60 1 0 0 0 0
68 29 1 0 0 0 0
68 32 2 0 0 0 0
69 21 1 0 0 0 0
69 59 1 0 0 0 0
70 22 1 0 0 0 0
70 60 1 0 0 0 0
71 30 1 4 0 0 0
71 49 2 0 0 0 0
72 32 1 0 0 0 0
72 34 1 0 0 0 0
36 73 1 1 0 0 0
73 52 2 0 0 0 0
37 74 1 1 0 0 0
74 55 2 0 0 0 0
38 75 1 6 0 0 0
75 48 2 0 0 0 0
39 76 1 1 0 0 0
76 54 2 0 0 0 0
40 77 1 6 0 0 0
77 50 2 0 0 0 0
41 78 1 6 0 0 0
78 53 2 0 0 0 0
42 79 1 6 0 0 0
79 51 2 0 0 0 0
80 23 1 0 0 0 0
80 43 1 0 0 0 0
80 47 1 0 0 0 0
81 24 1 0 0 0 0
81 44 1 0 0 0 0
81 56 1 0 0 0 0
82 25 1 0 0 0 0
82 45 1 0 0 0 0
82 57 1 0 0 0 0
83 31 1 0 0 0 0
84 46 1 0 0 0 0
85 47 2 0 0 0 0
48 86 1 4 0 0 0
87 49 1 0 0 0 0
50 88 1 4 0 0 0
51 89 1 4 0 0 0
52 90 1 4 0 0 0
53 91 1 4 0 0 0
54 92 1 4 0 0 0
55 93 1 4 0 0 0
94 56 2 0 0 0 0
95 57 2 0 0 0 0
96 58 2 0 0 0 0
97 58 1 0 0 0 0
98 3 1 0 0 0 0
98 26 1 0 0 0 0
M END
3D MOL for HMDB0060264 (Apelin (1-12))HMDB0060264
RDKit 3D
Apelin (1-12)
200203 0 0 0 0 0 0 0 0999 V2000
-9.4575 0.3110 -3.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6364 -1.2930 -2.8179 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.8570 -1.1578 -2.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1735 -2.4878 -2.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4962 -3.1806 -1.3728 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0499 -2.2252 -0.3404 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7430 -2.5952 0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3340 -1.6292 1.7549 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7744 -3.9935 1.3457 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6888 -4.0816 2.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0738 -5.0492 3.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7397 -5.3735 2.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5178 -4.4927 1.7997 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2105 -4.2327 1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2257 -4.7861 1.9027 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8603 -3.3879 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4553 -3.3398 -0.0504 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7636 -3.6443 -1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3960 -4.1128 -2.1979 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7073 -3.4869 -0.9843 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2551 -2.5546 -2.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9866 -2.9815 -3.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5740 -4.3368 -3.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2062 -4.5837 -5.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8307 -3.4815 -5.9875 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1449 -3.0465 0.3371 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3232 -3.1327 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2961 -3.6892 -0.1044 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7786 -2.6963 2.0722 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3313 -3.8914 2.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3501 -4.9444 3.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4838 -5.0681 4.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7344 -6.1769 4.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1392 -6.7444 2.8348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1144 -5.9953 2.2918 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0196 -1.8330 2.8324 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9123 -1.3040 2.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1171 -1.5405 2.0528 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6188 -0.3649 4.0688 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8367 -0.3597 4.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6090 0.3988 6.1139 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2950 0.9698 3.6583 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7504 1.6049 2.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6875 0.9201 1.8630 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3794 2.9840 2.3096 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2645 3.1698 1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5629 2.5099 0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5815 1.0139 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0744 2.8926 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5485 3.8308 2.4968 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5552 5.0982 2.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4032 5.8195 2.3534 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8402 5.8203 2.7215 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7920 6.6612 3.9891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7462 7.7021 4.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8754 8.7336 2.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8221 9.7358 3.0533 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6768 10.8330 2.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5272 11.3106 2.0117 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7588 11.4199 1.4834 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9646 5.0744 2.7017 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8760 4.3260 2.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1586 4.6982 2.2727 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8025 2.9273 3.2609 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8194 2.6161 4.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8591 1.0962 4.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8651 0.8727 2.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1121 1.9798 2.1909 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7092 2.1760 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0439 3.2517 0.6058 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9633 1.2911 -0.2901 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4285 1.0237 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1229 2.3375 -0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5960 2.1543 -1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2266 3.4521 -1.3420 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6007 3.6021 -1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4066 3.8695 -0.6430 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0926 3.4519 -2.9151 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4218 1.8363 -1.5245 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8682 1.1186 -2.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7715 -0.2333 -2.2534 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3236 1.7005 -3.6887 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5125 3.1597 -3.6642 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8299 1.4898 -3.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3978 2.1303 -5.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0584 1.9873 -5.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4662 1.3876 -6.4198 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9388 2.5048 -4.4525 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9324 -3.4191 -1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5805 -2.7055 -0.3865 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7369 -4.3245 -2.0044 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.2103 -4.3029 -1.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7594 -5.5757 -2.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6012 -6.3786 -2.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4918 -5.3094 -2.9758 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2208 -6.0534 -2.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7144 -6.4367 -4.0188 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5910 -6.3387 -1.7613 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1484 0.2549 -3.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7049 1.1064 -3.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0591 0.5354 -2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4795 -0.4512 -2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5358 -0.7678 -3.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0776 -2.3791 -2.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5137 -3.1253 -3.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8163 -4.0167 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9440 -1.3156 2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1658 -4.7023 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8451 -3.0751 3.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6742 -4.4693 2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9271 -4.5836 4.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6694 -5.9912 3.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9516 -5.2705 3.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7276 -6.4347 2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3094 -3.8841 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3331 -2.3822 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2980 -3.8461 -2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1630 -4.4804 -1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8047 -1.5432 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3537 -2.5419 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0682 -2.8834 -3.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5530 -2.2523 -4.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2260 -5.1493 -3.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6817 -4.3194 -3.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5663 -5.5593 -5.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1104 -4.4606 -5.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1517 -3.2191 -6.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7207 -3.7321 -6.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1387 -3.1942 -0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7645 -2.1274 1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7658 -3.4561 3.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1923 -4.3441 2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3713 -4.4051 5.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7297 -7.6489 2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5871 -6.2282 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0552 -1.5876 2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2175 -0.7440 4.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7524 -0.1151 4.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9503 -1.4205 5.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4197 -0.1578 6.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7708 1.2102 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3580 3.3199 3.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2719 4.2581 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4581 2.7238 0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2878 2.8806 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5960 0.6389 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7536 0.6272 1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3099 0.5715 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4740 2.0160 -1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9403 3.6105 -0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2604 3.3049 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2356 6.5774 1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8647 6.5466 1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7894 6.0064 4.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7905 7.1723 4.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9025 8.2775 4.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7098 7.3154 4.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8885 8.2995 1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8407 9.2662 3.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1473 9.6198 3.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7142 12.1216 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6094 12.2671 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7044 11.0119 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9088 4.7435 2.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7925 2.6505 3.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5454 2.9818 5.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8301 2.9549 3.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7673 0.6759 4.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9454 0.7274 4.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4127 -0.0758 2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9371 0.9032 2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4530 0.3162 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9236 0.3836 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4369 0.4624 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6815 2.8210 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9276 2.9804 0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7470 1.4608 -1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0404 1.7909 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6202 4.3077 -1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0458 3.9761 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7621 4.0984 -3.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7833 2.7190 -3.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4391 -0.8235 -1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8768 1.3375 -4.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7051 3.6388 -3.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6287 3.5719 -4.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3101 2.0278 -2.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5217 0.4392 -3.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 1.6499 -5.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6672 3.2096 -5.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4964 1.2748 -6.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6346 1.9338 -3.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4613 -4.0197 -0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5620 -3.4942 -2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3646 -6.0818 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4364 -5.4522 -3.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2087 -7.0518 -1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7254 -7.0237 -3.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7538 -4.9829 -4.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6691 -6.6953 -1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 3
7 8 1 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 2 3
18 19 1 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
20 26 1 0
26 27 2 3
27 28 1 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
34 35 1 0
29 36 1 0
36 37 2 3
37 38 1 0
37 39 1 0
39 40 1 0
40 41 1 0
39 42 1 0
42 43 2 3
43 44 1 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
47 49 1 0
45 50 1 0
50 51 2 3
51 52 1 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 2 3
58 60 1 0
53 61 1 0
61 62 2 3
62 63 1 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 2 3
76 78 1 0
71 79 1 0
79 80 2 3
80 81 1 0
80 82 1 0
82 83 1 0
82 84 1 0
84 85 1 0
85 86 1 0
86 87 2 3
86 88 1 0
5 89 1 0
89 90 2 0
89 91 1 0
91 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
96 97 2 0
96 98 1 0
13 9 1 0
35 31 1 0
68 64 1 0
95 91 1 0
1 99 1 0
1100 1 0
1101 1 0
3102 1 0
3103 1 0
4104 1 0
4105 1 0
5106 1 6
8107 1 0
9108 1 6
10109 1 0
10110 1 0
11111 1 0
11112 1 0
12113 1 0
12114 1 0
16115 1 0
16116 1 0
19117 1 0
20118 1 6
21119 1 0
21120 1 0
22121 1 0
22122 1 0
23123 1 0
23124 1 0
24125 1 0
24126 1 0
25127 1 0
25128 1 0
28129 1 0
29130 1 6
30131 1 0
30132 1 0
32133 1 0
34134 1 0
35135 1 0
38136 1 0
39137 1 1
40138 1 0
40139 1 0
41140 1 0
44141 1 0
45142 1 1
46143 1 0
46144 1 0
47145 1 0
48146 1 0
48147 1 0
48148 1 0
49149 1 0
49150 1 0
49151 1 0
52152 1 0
53153 1 6
54154 1 0
54155 1 0
55156 1 0
55157 1 0
56158 1 0
56159 1 0
57160 1 0
59161 1 0
60162 1 0
60163 1 0
63164 1 0
64165 1 1
65166 1 0
65167 1 0
66168 1 0
66169 1 0
67170 1 0
67171 1 0
71172 1 1
72173 1 0
72174 1 0
73175 1 0
73176 1 0
74177 1 0
74178 1 0
75179 1 0
77180 1 0
78181 1 0
78182 1 0
81183 1 0
82184 1 6
83185 1 0
83186 1 0
84187 1 0
84188 1 0
85189 1 0
85190 1 0
87191 1 0
88192 1 0
92193 1 0
92194 1 0
93195 1 0
93196 1 0
94197 1 0
94198 1 0
95199 1 6
98200 1 0
M END
3D SDF for HMDB0060264 (Apelin (1-12))
Mrv0541 05091314142D
98101 0 0 0 0 999 V2000
8.7827 11.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8103 9.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6884 14.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 14.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8777 14.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8655 7.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0239 4.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5429 9.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2688 4.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0578 9.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1288 14.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4393 7.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4838 3.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2652 10.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4247 5.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8472 10.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4838 1.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9437 0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8006 12.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0528 14.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6904 7.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8340 4.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0595 10.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9911 4.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5858 10.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3643 13.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5592 10.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0295 13.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3263 14.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9329 11.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6861 9.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1316 13.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3841 10.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8544 13.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2137 2.3845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5550 13.3962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6144 7.7771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6736 3.9436 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0403 12.1129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1606 9.9121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6309 12.7217 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0847 10.5866 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1093 11.0953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2434 5.6261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8631 10.8664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2137 0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1080 11.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4036 2.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1564 12.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1882 8.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3358 9.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8060 12.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6585 11.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6730 11.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6420 6.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4036 4.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8438 11.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5398 11.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9414 6.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1842 4.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3734 15.4834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7538 3.0081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0239 0.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3400 7.1344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3676 5.7058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.4543 3.9436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7243 5.3468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1157 13.8968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1166 6.3962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3741 4.8790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3315 12.6579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3521 12.8020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3798 13.4121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2158 7.0548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1336 3.3199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4765 11.5106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5868 9.2057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0571 12.0153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9096 10.6026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2906 11.1974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5935 4.8790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0835 11.1364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8612 9.8484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6736 -0.4219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3182 12.6261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8635 1.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5826 11.9675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3634 8.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9372 9.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4074 11.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8336 11.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4333 12.4870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4669 6.3643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9437 5.3468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4076 12.5281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2868 10.9883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4694 12.1603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1246 14.2940 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0 0 0 0
11 4 1 0 0 0 0
12 6 1 0 0 0 0
13 7 1 0 0 0 0
14 8 1 0 0 0 0
15 9 1 0 0 0 0
16 10 1 0 0 0 0
18 17 1 0 0 0 0
20 5 1 0 0 0 0
21 6 1 0 0 0 0
22 7 1 0 0 0 0
23 8 1 0 0 0 0
24 9 1 0 0 0 0
25 10 1 0 0 0 0
26 19 1 0 0 0 0
33 1 1 0 0 0 0
33 2 1 0 0 0 0
33 27 1 0 0 0 0
34 28 1 0 0 0 0
34 29 2 0 0 0 0
35 17 1 0 0 0 0
36 11 1 0 0 0 0
37 12 1 0 0 0 0
38 13 1 0 0 0 0
39 19 1 0 0 0 0
40 27 1 0 0 0 0
41 28 1 0 0 0 0
42 31 1 0 0 0 0
43 14 1 0 0 0 0
44 15 1 0 0 0 0
45 16 1 0 0 0 0
46 18 1 0 0 0 0
47 30 1 0 0 0 0
48 35 1 0 0 0 0
49 36 1 0 0 0 0
50 37 1 0 0 0 0
51 40 1 0 0 0 0
52 41 1 0 0 0 0
53 42 1 0 0 0 0
43 54 1 1 0 0 0
44 55 1 1 0 0 0
56 38 1 0 0 0 0
57 39 1 0 0 0 0
45 58 1 6 0 0 0
61 20 1 0 0 0 0
35 62 1 6 0 0 0
63 46 2 0 0 0 0
64 59 2 0 0 0 0
65 59 1 0 0 0 0
66 60 2 0 0 0 0
67 60 1 0 0 0 0
68 29 1 0 0 0 0
68 32 2 0 0 0 0
69 21 1 0 0 0 0
69 59 1 0 0 0 0
70 22 1 0 0 0 0
70 60 1 0 0 0 0
71 30 1 4 0 0 0
71 49 2 0 0 0 0
72 32 1 0 0 0 0
72 34 1 0 0 0 0
36 73 1 1 0 0 0
73 52 2 0 0 0 0
37 74 1 1 0 0 0
74 55 2 0 0 0 0
38 75 1 6 0 0 0
75 48 2 0 0 0 0
39 76 1 1 0 0 0
76 54 2 0 0 0 0
40 77 1 6 0 0 0
77 50 2 0 0 0 0
41 78 1 6 0 0 0
78 53 2 0 0 0 0
42 79 1 6 0 0 0
79 51 2 0 0 0 0
80 23 1 0 0 0 0
80 43 1 0 0 0 0
80 47 1 0 0 0 0
81 24 1 0 0 0 0
81 44 1 0 0 0 0
81 56 1 0 0 0 0
82 25 1 0 0 0 0
82 45 1 0 0 0 0
82 57 1 0 0 0 0
83 31 1 0 0 0 0
84 46 1 0 0 0 0
85 47 2 0 0 0 0
48 86 1 4 0 0 0
87 49 1 0 0 0 0
50 88 1 4 0 0 0
51 89 1 4 0 0 0
52 90 1 4 0 0 0
53 91 1 4 0 0 0
54 92 1 4 0 0 0
55 93 1 4 0 0 0
94 56 2 0 0 0 0
95 57 2 0 0 0 0
96 58 2 0 0 0 0
97 58 1 0 0 0 0
98 3 1 0 0 0 0
98 26 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0060264
> <DATABASE_NAME>
hmdb
> <SMILES>
CSCC[C@@H](N=C(O)[C@@H]1CCCN1C(=O)CN=C(O)[C@@H](CCCCN)N=C(O)[C@H](CC1=CN=CN1)N=C(O)[C@@H](CO)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](CCCNC(N)=N)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)N=C(O)[C@H](N)CCC(O)=N)C(=O)N1CCC[C@@H]1C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C60H102N22O15S/c1-33(2)27-40(77-50(88)37(12-6-21-69-59(64)65)74-55(93)44-15-9-24-81(44)56(94)38(13-7-22-70-60(66)67)75-48(86)35(62)17-18-46(63)84)51(89)79-42(31-83)53(91)78-41(28-34-29-68-32-72-34)52(90)73-36(11-4-5-20-61)49(87)71-30-47(85)80-23-8-14-43(80)54(92)76-39(19-26-98-3)57(95)82-25-10-16-45(82)58(96)97/h29,32-33,35-45,83H,4-28,30-31,61-62H2,1-3H3,(H2,63,84)(H,68,72)(H,71,87)(H,73,90)(H,74,93)(H,75,86)(H,76,92)(H,77,88)(H,78,91)(H,79,89)(H,96,97)(H4,64,65,69)(H4,66,67,70)/t35-,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1
> <INCHI_KEY>
QZNKGTRFBWGADN-AOOBOKMPSA-N
> <FORMULA>
C60H102N22O15S
> <MOLECULAR_WEIGHT>
1403.655
> <EXACT_MASS>
1402.761571394
> <JCHEM_ACCEPTOR_COUNT>
33
> <JCHEM_AVERAGE_POLARIZABILITY>
149.65052019251402
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-1-[(2R)-2-({[(2S)-1-(2-{[(2R)-6-amino-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-({[(2S)-1-[(2S)-2-{[(2R)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1-hydroxyhexylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulfanyl)butanoyl]pyrrolidine-2-carboxylic acid
> <ALOGPS_LOGP>
-0.55
> <JCHEM_LOGP>
-7.8566164091162145
> <ALOGPS_LOGS>
-3.94
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
4
> <JCHEM_PKA>
4.622673521856457
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3022448364623105
> <JCHEM_PKA_STRONGEST_BASIC>
12.191634708893398
> <JCHEM_POLAR_SURFACE_AREA>
627.7800000000004
> <JCHEM_REFRACTIVITY>
391.09639999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.63e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(2R)-2-({[(2S)-1-(2-{[(2R)-6-amino-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-({[(2S)-1-[(2S)-2-{[(2R)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(3H-imidazol-4-yl)propylidene]amino}-1-hydroxyhexylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulfanyl)butanoyl]pyrrolidine-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0060264 (Apelin (1-12))HMDB0060264
RDKit 3D
Apelin (1-12)
200203 0 0 0 0 0 0 0 0999 V2000
-9.4575 0.3110 -3.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6364 -1.2930 -2.8179 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.8570 -1.1578 -2.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1735 -2.4878 -2.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4962 -3.1806 -1.3728 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0499 -2.2252 -0.3404 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7430 -2.5952 0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3340 -1.6292 1.7549 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7744 -3.9935 1.3457 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6888 -4.0816 2.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0738 -5.0492 3.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7397 -5.3735 2.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5178 -4.4927 1.7997 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2105 -4.2327 1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2257 -4.7861 1.9027 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8603 -3.3879 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4553 -3.3398 -0.0504 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7636 -3.6443 -1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3960 -4.1128 -2.1979 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7073 -3.4869 -0.9843 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2551 -2.5546 -2.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9866 -2.9815 -3.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5740 -4.3368 -3.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2062 -4.5837 -5.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8307 -3.4815 -5.9875 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1449 -3.0465 0.3371 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3232 -3.1327 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2961 -3.6892 -0.1044 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7786 -2.6963 2.0722 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3313 -3.8914 2.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3501 -4.9444 3.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4838 -5.0681 4.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7344 -6.1769 4.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1392 -6.7444 2.8348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1144 -5.9953 2.2918 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0196 -1.8330 2.8324 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9123 -1.3040 2.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1171 -1.5405 2.0528 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6188 -0.3649 4.0688 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8367 -0.3597 4.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6090 0.3988 6.1139 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2950 0.9698 3.6583 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7504 1.6049 2.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6875 0.9201 1.8630 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3794 2.9840 2.3096 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2645 3.1698 1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5629 2.5099 0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5815 1.0139 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0744 2.8926 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5485 3.8308 2.4968 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5552 5.0982 2.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4032 5.8195 2.3534 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8402 5.8203 2.7215 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7920 6.6612 3.9891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7462 7.7021 4.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8754 8.7336 2.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8221 9.7358 3.0533 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6768 10.8330 2.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5272 11.3106 2.0117 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7588 11.4199 1.4834 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9646 5.0744 2.7017 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8760 4.3260 2.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1586 4.6982 2.2727 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8025 2.9273 3.2609 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8194 2.6161 4.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8591 1.0962 4.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8651 0.8727 2.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1121 1.9798 2.1909 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7092 2.1760 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0439 3.2517 0.6058 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9633 1.2911 -0.2901 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4285 1.0237 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1229 2.3375 -0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5960 2.1543 -1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2266 3.4521 -1.3420 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6007 3.6021 -1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4066 3.8695 -0.6430 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0926 3.4519 -2.9151 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4218 1.8363 -1.5245 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8682 1.1186 -2.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7715 -0.2333 -2.2534 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3236 1.7005 -3.6887 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5125 3.1597 -3.6642 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8299 1.4898 -3.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3978 2.1303 -5.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0584 1.9873 -5.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4662 1.3876 -6.4198 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9388 2.5048 -4.4525 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9324 -3.4191 -1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5805 -2.7055 -0.3865 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7369 -4.3245 -2.0044 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.2103 -4.3029 -1.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7594 -5.5757 -2.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6012 -6.3786 -2.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4918 -5.3094 -2.9758 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2208 -6.0534 -2.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7144 -6.4367 -4.0188 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5910 -6.3387 -1.7613 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1484 0.2549 -3.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7049 1.1064 -3.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0591 0.5354 -2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4795 -0.4512 -2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5358 -0.7678 -3.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0776 -2.3791 -2.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5137 -3.1253 -3.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8163 -4.0167 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9440 -1.3156 2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1658 -4.7023 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8451 -3.0751 3.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6742 -4.4693 2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9271 -4.5836 4.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6694 -5.9912 3.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9516 -5.2705 3.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7276 -6.4347 2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3094 -3.8841 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3331 -2.3822 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2980 -3.8461 -2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1630 -4.4804 -1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8047 -1.5432 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3537 -2.5419 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0682 -2.8834 -3.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5530 -2.2523 -4.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2260 -5.1493 -3.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6817 -4.3194 -3.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5663 -5.5593 -5.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1104 -4.4606 -5.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1517 -3.2191 -6.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7207 -3.7321 -6.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1387 -3.1942 -0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7645 -2.1274 1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7658 -3.4561 3.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1923 -4.3441 2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3713 -4.4051 5.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7297 -7.6489 2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5871 -6.2282 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0552 -1.5876 2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2175 -0.7440 4.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7524 -0.1151 4.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9503 -1.4205 5.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4197 -0.1578 6.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7708 1.2102 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3580 3.3199 3.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2719 4.2581 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4581 2.7238 0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2878 2.8806 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5960 0.6389 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7536 0.6272 1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3099 0.5715 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4740 2.0160 -1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9403 3.6105 -0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2604 3.3049 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2356 6.5774 1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8647 6.5466 1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7894 6.0064 4.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7905 7.1723 4.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9025 8.2775 4.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7098 7.3154 4.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8885 8.2995 1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8407 9.2662 3.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1473 9.6198 3.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7142 12.1216 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6094 12.2671 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7044 11.0119 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9088 4.7435 2.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7925 2.6505 3.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5454 2.9818 5.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8301 2.9549 3.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7673 0.6759 4.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9454 0.7274 4.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4127 -0.0758 2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9371 0.9032 2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4530 0.3162 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9236 0.3836 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4369 0.4624 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6815 2.8210 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9276 2.9804 0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7470 1.4608 -1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0404 1.7909 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6202 4.3077 -1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0458 3.9761 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7621 4.0984 -3.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7833 2.7190 -3.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4391 -0.8235 -1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8768 1.3375 -4.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7051 3.6388 -3.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6287 3.5719 -4.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3101 2.0278 -2.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5217 0.4392 -3.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 1.6499 -5.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6672 3.2096 -5.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6691 -6.6953 -1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
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18 19 1 0
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27 28 1 0
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50 51 2 3
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5 89 1 0
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1101 1 0
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9108 1 6
10109 1 0
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94198 1 0
95199 1 6
98200 1 0
M END
PDB for HMDB0060264 (Apelin (1-12))HEADER PROTEIN 09-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 09-MAY-13 0 HETATM 1 C UNK 0 16.394 21.229 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 16.446 18.562 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.885 27.806 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.434 26.295 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 1.638 27.614 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 16.549 13.228 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 18.711 8.234 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.013 18.455 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 11.702 8.799 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -7.575 18.297 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 3.974 26.325 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 15.753 14.547 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 17.703 7.070 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.362 19.199 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 11.993 10.311 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -9.048 18.744 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 17.703 2.996 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 16.695 1.832 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.228 24.084 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 0.099 27.584 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 18.089 13.258 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 20.223 7.943 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 0.111 19.507 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 13.050 8.055 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.693 19.560 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.280 25.209 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 14.111 19.851 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 9.388 25.095 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 11.809 26.388 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 1.741 22.280 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 8.747 18.413 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 13.312 24.401 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 15.650 19.881 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 10.928 25.125 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 17.199 4.451 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 4.769 25.006 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 14.214 14.517 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 16.191 7.361 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.675 22.611 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 13.366 18.503 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 8.644 23.747 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 9.491 19.762 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.071 20.711 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 13.521 10.502 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -9.078 20.284 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 17.199 0.377 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 0.202 22.250 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 15.687 4.742 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 4.025 23.658 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 13.418 15.836 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 11.827 18.473 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 7.105 23.717 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 8.696 21.080 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -3.123 21.836 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 14.265 11.850 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 15.687 8.816 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -7.175 22.261 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -10.341 21.165 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 20.424 11.969 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 22.744 8.816 0.000 0.00 0.00 C+0 HETATM 61 N UNK 0 -0.697 28.902 0.000 0.00 0.00 N+0 HETATM 62 N UNK 0 18.207 5.615 0.000 0.00 0.00 N+0 HETATM 63 N UNK 0 18.711 0.085 0.000 0.00 0.00 N+0 HETATM 64 N UNK 0 21.168 13.318 0.000 0.00 0.00 N+0 HETATM 65 N UNK 0 21.220 10.651 0.000 0.00 0.00 N+0 HETATM 66 N UNK 0 23.248 7.361 0.000 0.00 0.00 N+0 HETATM 67 N UNK 0 23.752 9.981 0.000 0.00 0.00 N+0 HETATM 68 N UNK 0 13.283 25.941 0.000 0.00 0.00 N+0 HETATM 69 N UNK 0 18.884 11.940 0.000 0.00 0.00 N+0 HETATM 70 N UNK 0 21.232 9.107 0.000 0.00 0.00 N+0 HETATM 71 N UNK 0 2.485 23.628 0.000 0.00 0.00 N+0 HETATM 72 N UNK 0 11.857 23.897 0.000 0.00 0.00 N+0 HETATM 73 N UNK 0 6.309 25.036 0.000 0.00 0.00 N+0 HETATM 74 N UNK 0 13.469 13.169 0.000 0.00 0.00 N+0 HETATM 75 N UNK 0 15.183 6.197 0.000 0.00 0.00 N+0 HETATM 76 N UNK 0 -4.623 21.486 0.000 0.00 0.00 N+0 HETATM 77 N UNK 0 14.162 17.184 0.000 0.00 0.00 N+0 HETATM 78 N UNK 0 9.440 22.429 0.000 0.00 0.00 N+0 HETATM 79 N UNK 0 11.031 19.792 0.000 0.00 0.00 N+0 HETATM 80 N UNK 0 -0.542 20.902 0.000 0.00 0.00 N+0 HETATM 81 N UNK 0 14.175 9.107 0.000 0.00 0.00 N+0 HETATM 82 N UNK 0 -7.623 20.788 0.000 0.00 0.00 N+0 HETATM 83 O UNK 0 7.208 18.384 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 16.191 -0.788 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 -0.594 23.569 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 14.679 3.578 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 4.821 22.339 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 11.878 15.806 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 11.083 17.125 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 6.360 22.369 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 7.156 21.051 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -2.675 23.309 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 15.805 11.880 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 16.695 9.981 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 -8.228 23.386 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 -11.735 20.511 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 -10.210 22.699 0.000 0.00 0.00 O+0 HETATM 98 S UNK 0 -5.833 26.682 0.000 0.00 0.00 S+0 CONECT 1 33 CONECT 2 33 CONECT 3 98 CONECT 4 5 11 CONECT 5 4 20 CONECT 6 12 21 CONECT 7 13 22 CONECT 8 14 23 CONECT 9 15 24 CONECT 10 16 25 CONECT 11 4 36 CONECT 12 6 37 CONECT 13 7 38 CONECT 14 8 43 CONECT 15 9 44 CONECT 16 10 45 CONECT 17 18 35 CONECT 18 17 46 CONECT 19 26 39 CONECT 20 5 61 CONECT 21 6 69 CONECT 22 7 70 CONECT 23 8 80 CONECT 24 9 81 CONECT 25 10 82 CONECT 26 19 98 CONECT 27 33 40 CONECT 28 34 41 CONECT 29 34 68 CONECT 30 47 71 CONECT 31 42 83 CONECT 32 68 72 CONECT 33 1 2 27 CONECT 34 28 29 72 CONECT 35 17 48 62 CONECT 36 11 49 73 CONECT 37 12 50 74 CONECT 38 13 56 75 CONECT 39 19 57 76 CONECT 40 27 51 77 CONECT 41 28 52 78 CONECT 42 31 53 79 CONECT 43 14 54 80 CONECT 44 15 55 81 CONECT 45 16 58 82 CONECT 46 18 63 84 CONECT 47 30 80 85 CONECT 48 35 75 86 CONECT 49 36 71 87 CONECT 50 37 77 88 CONECT 51 40 79 89 CONECT 52 41 73 90 CONECT 53 42 78 91 CONECT 54 43 76 92 CONECT 55 44 74 93 CONECT 56 38 81 94 CONECT 57 39 82 95 CONECT 58 45 96 97 CONECT 59 64 65 69 CONECT 60 66 67 70 CONECT 61 20 CONECT 62 35 CONECT 63 46 CONECT 64 59 CONECT 65 59 CONECT 66 60 CONECT 67 60 CONECT 68 29 32 CONECT 69 21 59 CONECT 70 22 60 CONECT 71 30 49 CONECT 72 32 34 CONECT 73 36 52 CONECT 74 37 55 CONECT 75 38 48 CONECT 76 39 54 CONECT 77 40 50 CONECT 78 41 53 CONECT 79 42 51 CONECT 80 23 43 47 CONECT 81 24 44 56 CONECT 82 25 45 57 CONECT 83 31 CONECT 84 46 CONECT 85 47 CONECT 86 48 CONECT 87 49 CONECT 88 50 CONECT 89 51 CONECT 90 52 CONECT 91 53 CONECT 92 54 CONECT 93 55 CONECT 94 56 CONECT 95 57 CONECT 96 58 CONECT 97 58 CONECT 98 3 26 MASTER 0 0 0 0 0 0 0 0 98 0 202 0 END 3D PDB for HMDB0060264 (Apelin (1-12))COMPND HMDB0060264 HETATM 1 C1 UNL 1 -9.458 0.311 -3.006 1.00 0.00 C HETATM 2 S1 UNL 1 -8.636 -1.293 -2.818 1.00 0.00 S HETATM 3 C2 UNL 1 -6.857 -1.158 -2.847 1.00 0.00 C HETATM 4 C3 UNL 1 -6.173 -2.488 -2.684 1.00 0.00 C HETATM 5 C4 UNL 1 -6.496 -3.181 -1.373 1.00 0.00 C HETATM 6 N1 UNL 1 -6.050 -2.225 -0.340 1.00 0.00 N HETATM 7 C5 UNL 1 -5.743 -2.595 0.834 1.00 0.00 C HETATM 8 O1 UNL 1 -5.334 -1.629 1.755 1.00 0.00 O HETATM 9 C6 UNL 1 -5.774 -3.993 1.346 1.00 0.00 C HETATM 10 C7 UNL 1 -6.689 -4.082 2.543 1.00 0.00 C HETATM 11 C8 UNL 1 -6.074 -5.049 3.512 1.00 0.00 C HETATM 12 C9 UNL 1 -4.740 -5.373 2.923 1.00 0.00 C HETATM 13 N2 UNL 1 -4.518 -4.493 1.800 1.00 0.00 N HETATM 14 C10 UNL 1 -3.211 -4.233 1.302 1.00 0.00 C HETATM 15 O2 UNL 1 -2.226 -4.786 1.903 1.00 0.00 O HETATM 16 C11 UNL 1 -2.860 -3.388 0.159 1.00 0.00 C HETATM 17 N3 UNL 1 -1.455 -3.340 -0.050 1.00 0.00 N HETATM 18 C12 UNL 1 -0.764 -3.644 -1.060 1.00 0.00 C HETATM 19 O3 UNL 1 -1.396 -4.113 -2.198 1.00 0.00 O HETATM 20 C13 UNL 1 0.707 -3.487 -0.984 1.00 0.00 C HETATM 21 C14 UNL 1 1.255 -2.555 -2.033 1.00 0.00 C HETATM 22 C15 UNL 1 0.987 -2.982 -3.440 1.00 0.00 C HETATM 23 C16 UNL 1 1.574 -4.337 -3.777 1.00 0.00 C HETATM 24 C17 UNL 1 1.206 -4.584 -5.247 1.00 0.00 C HETATM 25 N4 UNL 1 1.831 -3.482 -5.987 1.00 0.00 N HETATM 26 N5 UNL 1 1.145 -3.046 0.337 1.00 0.00 N HETATM 27 C18 UNL 1 2.323 -3.133 0.751 1.00 0.00 C HETATM 28 O4 UNL 1 3.296 -3.689 -0.104 1.00 0.00 O HETATM 29 C19 UNL 1 2.779 -2.696 2.072 1.00 0.00 C HETATM 30 C20 UNL 1 3.331 -3.891 2.873 1.00 0.00 C HETATM 31 C21 UNL 1 2.350 -4.944 3.090 1.00 0.00 C HETATM 32 C22 UNL 1 1.484 -5.068 4.153 1.00 0.00 C HETATM 33 N6 UNL 1 0.734 -6.177 4.000 1.00 0.00 N HETATM 34 C23 UNL 1 1.139 -6.744 2.835 1.00 0.00 C HETATM 35 N7 UNL 1 2.114 -5.995 2.292 1.00 0.00 N HETATM 36 N8 UNL 1 2.020 -1.833 2.832 1.00 0.00 N HETATM 37 C24 UNL 1 0.912 -1.304 2.945 1.00 0.00 C HETATM 38 O5 UNL 1 -0.117 -1.540 2.053 1.00 0.00 O HETATM 39 C25 UNL 1 0.619 -0.365 4.069 1.00 0.00 C HETATM 40 C26 UNL 1 1.837 -0.360 4.983 1.00 0.00 C HETATM 41 O6 UNL 1 1.609 0.399 6.114 1.00 0.00 O HETATM 42 N9 UNL 1 0.295 0.970 3.658 1.00 0.00 N HETATM 43 C27 UNL 1 0.750 1.605 2.667 1.00 0.00 C HETATM 44 O7 UNL 1 1.687 0.920 1.863 1.00 0.00 O HETATM 45 C28 UNL 1 0.379 2.984 2.310 1.00 0.00 C HETATM 46 C29 UNL 1 -0.264 3.170 1.000 1.00 0.00 C HETATM 47 C30 UNL 1 -1.563 2.510 0.735 1.00 0.00 C HETATM 48 C31 UNL 1 -1.581 1.014 0.807 1.00 0.00 C HETATM 49 C32 UNL 1 -2.074 2.893 -0.662 1.00 0.00 C HETATM 50 N10 UNL 1 1.548 3.831 2.497 1.00 0.00 N HETATM 51 C33 UNL 1 1.555 5.098 2.516 1.00 0.00 C HETATM 52 O8 UNL 1 0.403 5.820 2.353 1.00 0.00 O HETATM 53 C34 UNL 1 2.840 5.820 2.721 1.00 0.00 C HETATM 54 C35 UNL 1 2.792 6.661 3.989 1.00 0.00 C HETATM 55 C36 UNL 1 1.746 7.702 4.029 1.00 0.00 C HETATM 56 C37 UNL 1 1.875 8.734 2.935 1.00 0.00 C HETATM 57 N11 UNL 1 0.822 9.736 3.053 1.00 0.00 N HETATM 58 C38 UNL 1 0.677 10.833 2.176 1.00 0.00 C HETATM 59 N12 UNL 1 -0.527 11.311 2.012 1.00 0.00 N HETATM 60 N13 UNL 1 1.759 11.420 1.483 1.00 0.00 N HETATM 61 N14 UNL 1 3.965 5.074 2.702 1.00 0.00 N HETATM 62 C39 UNL 1 4.876 4.326 2.738 1.00 0.00 C HETATM 63 O9 UNL 1 6.159 4.698 2.273 1.00 0.00 O HETATM 64 C40 UNL 1 4.802 2.927 3.261 1.00 0.00 C HETATM 65 C41 UNL 1 5.819 2.616 4.301 1.00 0.00 C HETATM 66 C42 UNL 1 5.859 1.096 4.251 1.00 0.00 C HETATM 67 C43 UNL 1 5.865 0.873 2.740 1.00 0.00 C HETATM 68 N15 UNL 1 5.112 1.980 2.191 1.00 0.00 N HETATM 69 C44 UNL 1 4.709 2.176 0.851 1.00 0.00 C HETATM 70 O10 UNL 1 4.044 3.252 0.606 1.00 0.00 O HETATM 71 C45 UNL 1 4.963 1.291 -0.290 1.00 0.00 C HETATM 72 C46 UNL 1 6.428 1.024 -0.561 1.00 0.00 C HETATM 73 C47 UNL 1 7.123 2.337 -0.829 1.00 0.00 C HETATM 74 C48 UNL 1 8.596 2.154 -1.089 1.00 0.00 C HETATM 75 N16 UNL 1 9.227 3.452 -1.342 1.00 0.00 N HETATM 76 C49 UNL 1 10.601 3.602 -1.600 1.00 0.00 C HETATM 77 N17 UNL 1 11.407 3.870 -0.643 1.00 0.00 N HETATM 78 N18 UNL 1 11.093 3.452 -2.915 1.00 0.00 N HETATM 79 N19 UNL 1 4.422 1.836 -1.525 1.00 0.00 N HETATM 80 C50 UNL 1 3.868 1.119 -2.435 1.00 0.00 C HETATM 81 O11 UNL 1 3.772 -0.233 -2.253 1.00 0.00 O HETATM 82 C51 UNL 1 3.324 1.700 -3.689 1.00 0.00 C HETATM 83 N20 UNL 1 3.513 3.160 -3.664 1.00 0.00 N HETATM 84 C52 UNL 1 1.830 1.490 -3.811 1.00 0.00 C HETATM 85 C53 UNL 1 1.398 2.130 -5.130 1.00 0.00 C HETATM 86 C54 UNL 1 -0.058 1.987 -5.369 1.00 0.00 C HETATM 87 N21 UNL 1 -0.466 1.388 -6.420 1.00 0.00 N HETATM 88 O12 UNL 1 -0.939 2.505 -4.452 1.00 0.00 O HETATM 89 C55 UNL 1 -7.932 -3.419 -1.270 1.00 0.00 C HETATM 90 O13 UNL 1 -8.581 -2.705 -0.386 1.00 0.00 O HETATM 91 N22 UNL 1 -8.737 -4.325 -2.004 1.00 0.00 N HETATM 92 C56 UNL 1 -10.210 -4.303 -1.776 1.00 0.00 C HETATM 93 C57 UNL 1 -10.759 -5.576 -2.280 1.00 0.00 C HETATM 94 C58 UNL 1 -9.601 -6.379 -2.675 1.00 0.00 C HETATM 95 C59 UNL 1 -8.492 -5.309 -2.976 1.00 0.00 C HETATM 96 C60 UNL 1 -7.221 -6.053 -2.939 1.00 0.00 C HETATM 97 O14 UNL 1 -6.714 -6.437 -4.019 1.00 0.00 O HETATM 98 O15 UNL 1 -6.591 -6.339 -1.761 1.00 0.00 O HETATM 99 H1 UNL 1 -10.148 0.255 -3.865 1.00 0.00 H HETATM 100 H2 UNL 1 -8.705 1.106 -3.194 1.00 0.00 H HETATM 101 H3 UNL 1 -10.059 0.535 -2.109 1.00 0.00 H HETATM 102 H4 UNL 1 -6.480 -0.451 -2.070 1.00 0.00 H HETATM 103 H5 UNL 1 -6.536 -0.768 -3.845 1.00 0.00 H HETATM 104 H6 UNL 1 -5.078 -2.379 -2.833 1.00 0.00 H HETATM 105 H7 UNL 1 -6.514 -3.125 -3.536 1.00 0.00 H HETATM 106 H8 UNL 1 -5.816 -4.017 -1.278 1.00 0.00 H HETATM 107 H9 UNL 1 -5.944 -1.316 2.502 1.00 0.00 H HETATM 108 H10 UNL 1 -6.166 -4.702 0.583 1.00 0.00 H HETATM 109 H11 UNL 1 -6.845 -3.075 3.011 1.00 0.00 H HETATM 110 H12 UNL 1 -7.674 -4.469 2.205 1.00 0.00 H HETATM 111 H13 UNL 1 -5.927 -4.584 4.516 1.00 0.00 H HETATM 112 H14 UNL 1 -6.669 -5.991 3.594 1.00 0.00 H HETATM 113 H15 UNL 1 -3.952 -5.270 3.700 1.00 0.00 H HETATM 114 H16 UNL 1 -4.728 -6.435 2.538 1.00 0.00 H HETATM 115 H17 UNL 1 -3.309 -3.884 -0.755 1.00 0.00 H HETATM 116 H18 UNL 1 -3.333 -2.382 0.161 1.00 0.00 H HETATM 117 H19 UNL 1 -2.298 -3.846 -2.522 1.00 0.00 H HETATM 118 H20 UNL 1 1.163 -4.480 -1.146 1.00 0.00 H HETATM 119 H21 UNL 1 0.805 -1.543 -1.903 1.00 0.00 H HETATM 120 H22 UNL 1 2.354 -2.542 -1.899 1.00 0.00 H HETATM 121 H23 UNL 1 -0.068 -2.883 -3.759 1.00 0.00 H HETATM 122 H24 UNL 1 1.553 -2.252 -4.092 1.00 0.00 H HETATM 123 H25 UNL 1 1.226 -5.149 -3.138 1.00 0.00 H HETATM 124 H26 UNL 1 2.682 -4.319 -3.739 1.00 0.00 H HETATM 125 H27 UNL 1 1.566 -5.559 -5.584 1.00 0.00 H HETATM 126 H28 UNL 1 0.110 -4.461 -5.329 1.00 0.00 H HETATM 127 H29 UNL 1 1.152 -3.219 -6.753 1.00 0.00 H HETATM 128 H30 UNL 1 2.721 -3.732 -6.428 1.00 0.00 H HETATM 129 H31 UNL 1 4.139 -3.194 -0.354 1.00 0.00 H HETATM 130 H32 UNL 1 3.765 -2.127 1.833 1.00 0.00 H HETATM 131 H33 UNL 1 3.766 -3.456 3.797 1.00 0.00 H HETATM 132 H34 UNL 1 4.192 -4.344 2.314 1.00 0.00 H HETATM 133 H35 UNL 1 1.371 -4.405 5.014 1.00 0.00 H HETATM 134 H36 UNL 1 0.730 -7.649 2.434 1.00 0.00 H HETATM 135 H37 UNL 1 2.587 -6.228 1.394 1.00 0.00 H HETATM 136 H38 UNL 1 -1.055 -1.588 2.404 1.00 0.00 H HETATM 137 H39 UNL 1 -0.218 -0.744 4.696 1.00 0.00 H HETATM 138 H40 UNL 1 2.752 -0.115 4.426 1.00 0.00 H HETATM 139 H41 UNL 1 1.950 -1.420 5.308 1.00 0.00 H HETATM 140 H42 UNL 1 1.420 -0.158 6.919 1.00 0.00 H HETATM 141 H43 UNL 1 1.771 1.210 0.897 1.00 0.00 H HETATM 142 H44 UNL 1 -0.358 3.320 3.101 1.00 0.00 H HETATM 143 H45 UNL 1 -0.272 4.258 0.670 1.00 0.00 H HETATM 144 H46 UNL 1 0.458 2.724 0.227 1.00 0.00 H HETATM 145 H47 UNL 1 -2.288 2.881 1.504 1.00 0.00 H HETATM 146 H48 UNL 1 -0.596 0.639 0.466 1.00 0.00 H HETATM 147 H49 UNL 1 -1.754 0.627 1.824 1.00 0.00 H HETATM 148 H50 UNL 1 -2.310 0.571 0.080 1.00 0.00 H HETATM 149 H51 UNL 1 -2.474 2.016 -1.204 1.00 0.00 H HETATM 150 H52 UNL 1 -2.940 3.611 -0.565 1.00 0.00 H HETATM 151 H53 UNL 1 -1.260 3.305 -1.283 1.00 0.00 H HETATM 152 H54 UNL 1 0.236 6.577 1.730 1.00 0.00 H HETATM 153 H55 UNL 1 2.865 6.547 1.827 1.00 0.00 H HETATM 154 H56 UNL 1 2.789 6.006 4.880 1.00 0.00 H HETATM 155 H57 UNL 1 3.791 7.172 4.023 1.00 0.00 H HETATM 156 H58 UNL 1 1.902 8.278 4.990 1.00 0.00 H HETATM 157 H59 UNL 1 0.710 7.315 4.121 1.00 0.00 H HETATM 158 H60 UNL 1 1.888 8.300 1.910 1.00 0.00 H HETATM 159 H61 UNL 1 2.841 9.266 3.046 1.00 0.00 H HETATM 160 H62 UNL 1 0.147 9.620 3.838 1.00 0.00 H HETATM 161 H63 UNL 1 -0.714 12.122 1.379 1.00 0.00 H HETATM 162 H64 UNL 1 1.609 12.267 0.910 1.00 0.00 H HETATM 163 H65 UNL 1 2.704 11.012 1.540 1.00 0.00 H HETATM 164 H66 UNL 1 6.909 4.743 2.977 1.00 0.00 H HETATM 165 H67 UNL 1 3.793 2.650 3.618 1.00 0.00 H HETATM 166 H68 UNL 1 5.545 2.982 5.313 1.00 0.00 H HETATM 167 H69 UNL 1 6.830 2.955 3.993 1.00 0.00 H HETATM 168 H70 UNL 1 6.767 0.676 4.725 1.00 0.00 H HETATM 169 H71 UNL 1 4.945 0.727 4.739 1.00 0.00 H HETATM 170 H72 UNL 1 5.413 -0.076 2.441 1.00 0.00 H HETATM 171 H73 UNL 1 6.937 0.903 2.442 1.00 0.00 H HETATM 172 H74 UNL 1 4.453 0.316 -0.089 1.00 0.00 H HETATM 173 H75 UNL 1 6.924 0.384 0.170 1.00 0.00 H HETATM 174 H76 UNL 1 6.437 0.462 -1.542 1.00 0.00 H HETATM 175 H77 UNL 1 6.682 2.821 -1.701 1.00 0.00 H HETATM 176 H78 UNL 1 6.928 2.980 0.046 1.00 0.00 H HETATM 177 H79 UNL 1 8.747 1.461 -1.921 1.00 0.00 H HETATM 178 H80 UNL 1 9.040 1.791 -0.137 1.00 0.00 H HETATM 179 H81 UNL 1 8.620 4.308 -1.331 1.00 0.00 H HETATM 180 H82 UNL 1 11.046 3.976 0.333 1.00 0.00 H HETATM 181 H83 UNL 1 10.762 4.098 -3.655 1.00 0.00 H HETATM 182 H84 UNL 1 11.783 2.719 -3.190 1.00 0.00 H HETATM 183 H85 UNL 1 4.439 -0.824 -1.780 1.00 0.00 H HETATM 184 H86 UNL 1 3.877 1.337 -4.574 1.00 0.00 H HETATM 185 H87 UNL 1 2.705 3.639 -3.187 1.00 0.00 H HETATM 186 H88 UNL 1 3.629 3.572 -4.594 1.00 0.00 H HETATM 187 H89 UNL 1 1.310 2.028 -2.977 1.00 0.00 H HETATM 188 H90 UNL 1 1.522 0.439 -3.762 1.00 0.00 H HETATM 189 H91 UNL 1 1.995 1.650 -5.930 1.00 0.00 H HETATM 190 H92 UNL 1 1.667 3.210 -5.050 1.00 0.00 H HETATM 191 H93 UNL 1 -1.496 1.275 -6.609 1.00 0.00 H HETATM 192 H94 UNL 1 -1.635 1.934 -3.979 1.00 0.00 H HETATM 193 H95 UNL 1 -10.461 -4.020 -0.755 1.00 0.00 H HETATM 194 H96 UNL 1 -10.562 -3.494 -2.496 1.00 0.00 H HETATM 195 H97 UNL 1 -11.365 -6.082 -1.467 1.00 0.00 H HETATM 196 H98 UNL 1 -11.436 -5.452 -3.158 1.00 0.00 H HETATM 197 H99 UNL 1 -9.209 -7.052 -1.873 1.00 0.00 H HETATM 198 HA0 UNL 1 -9.725 -7.024 -3.576 1.00 0.00 H HETATM 199 HA1 UNL 1 -8.754 -4.983 -4.025 1.00 0.00 H HETATM 200 HA2 UNL 1 -5.669 -6.695 -1.654 1.00 0.00 H CONECT 1 2 99 100 101 CONECT 2 3 CONECT 3 4 102 103 CONECT 4 5 104 105 CONECT 5 6 89 106 CONECT 6 7 7 CONECT 7 8 9 CONECT 8 107 CONECT 9 10 13 108 CONECT 10 11 109 110 CONECT 11 12 111 112 CONECT 12 13 113 114 CONECT 13 14 CONECT 14 15 15 16 CONECT 16 17 115 116 CONECT 17 18 18 CONECT 18 19 20 CONECT 19 117 CONECT 20 21 26 118 CONECT 21 22 119 120 CONECT 22 23 121 122 CONECT 23 24 123 124 CONECT 24 25 125 126 CONECT 25 127 128 CONECT 26 27 27 CONECT 27 28 29 CONECT 28 129 CONECT 29 30 36 130 CONECT 30 31 131 132 CONECT 31 32 32 35 CONECT 32 33 133 CONECT 33 34 34 CONECT 34 35 134 CONECT 35 135 CONECT 36 37 37 CONECT 37 38 39 CONECT 38 136 CONECT 39 40 42 137 CONECT 40 41 138 139 CONECT 41 140 CONECT 42 43 43 CONECT 43 44 45 CONECT 44 141 CONECT 45 46 50 142 CONECT 46 47 143 144 CONECT 47 48 49 145 CONECT 48 146 147 148 CONECT 49 149 150 151 CONECT 50 51 51 CONECT 51 52 53 CONECT 52 152 CONECT 53 54 61 153 CONECT 54 55 154 155 CONECT 55 56 156 157 CONECT 56 57 158 159 CONECT 57 58 160 CONECT 58 59 59 60 CONECT 59 161 CONECT 60 162 163 CONECT 61 62 62 CONECT 62 63 64 CONECT 63 164 CONECT 64 65 68 165 CONECT 65 66 166 167 CONECT 66 67 168 169 CONECT 67 68 170 171 CONECT 68 69 CONECT 69 70 70 71 CONECT 71 72 79 172 CONECT 72 73 173 174 CONECT 73 74 175 176 CONECT 74 75 177 178 CONECT 75 76 179 CONECT 76 77 77 78 CONECT 77 180 CONECT 78 181 182 CONECT 79 80 80 CONECT 80 81 82 CONECT 81 183 CONECT 82 83 84 184 CONECT 83 185 186 CONECT 84 85 187 188 CONECT 85 86 189 190 CONECT 86 87 87 88 CONECT 87 191 CONECT 88 192 CONECT 89 90 90 91 CONECT 91 92 95 CONECT 92 93 193 194 CONECT 93 94 195 196 CONECT 94 95 197 198 CONECT 95 96 199 CONECT 96 97 97 98 CONECT 98 200 END SMILES for HMDB0060264 (Apelin (1-12))CSCC[C@@H](N=C(O)[C@@H]1CCCN1C(=O)CN=C(O)[C@@H](CCCCN)N=C(O)[C@H](CC1=CN=CN1)N=C(O)[C@@H](CO)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](CCCNC(N)=N)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)N=C(O)[C@H](N)CCC(O)=N)C(=O)N1CCC[C@@H]1C(O)=O INCHI for HMDB0060264 (Apelin (1-12))InChI=1S/C60H102N22O15S/c1-33(2)27-40(77-50(88)37(12-6-21-69-59(64)65)74-55(93)44-15-9-24-81(44)56(94)38(13-7-22-70-60(66)67)75-48(86)35(62)17-18-46(63)84)51(89)79-42(31-83)53(91)78-41(28-34-29-68-32-72-34)52(90)73-36(11-4-5-20-61)49(87)71-30-47(85)80-23-8-14-43(80)54(92)76-39(19-26-98-3)57(95)82-25-10-16-45(82)58(96)97/h29,32-33,35-45,83H,4-28,30-31,61-62H2,1-3H3,(H2,63,84)(H,68,72)(H,71,87)(H,73,90)(H,74,93)(H,75,86)(H,76,92)(H,77,88)(H,78,91)(H,79,89)(H,96,97)(H4,64,65,69)(H4,66,67,70)/t35-,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1 3D Structure for HMDB0060264 (Apelin (1-12)) | 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| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H102N22O15S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1403.655 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1402.761571394 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-1-[(2R)-2-({[(2S)-1-(2-{[(2R)-6-amino-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-({[(2S)-1-[(2S)-2-{[(2R)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1-hydroxyhexylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulfanyl)butanoyl]pyrrolidine-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-1-[(2R)-2-({[(2S)-1-(2-{[(2R)-6-amino-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-({[(2S)-1-[(2S)-2-{[(2R)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(3H-imidazol-4-yl)propylidene]amino}-1-hydroxyhexylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulfanyl)butanoyl]pyrrolidine-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CSCC[C@@H](N=C(O)[C@@H]1CCCN1C(=O)CN=C(O)[C@@H](CCCCN)N=C(O)[C@H](CC1=CN=CN1)N=C(O)[C@@H](CO)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](CCCNC(N)=N)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)N=C(O)[C@H](N)CCC(O)=N)C(=O)N1CCC[C@@H]1C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H102N22O15S/c1-33(2)27-40(77-50(88)37(12-6-21-69-59(64)65)74-55(93)44-15-9-24-81(44)56(94)38(13-7-22-70-60(66)67)75-48(86)35(62)17-18-46(63)84)51(89)79-42(31-83)53(91)78-41(28-34-29-68-32-72-34)52(90)73-36(11-4-5-20-61)49(87)71-30-47(85)80-23-8-14-43(80)54(92)76-39(19-26-98-3)57(95)82-25-10-16-45(82)58(96)97/h29,32-33,35-45,83H,4-28,30-31,61-62H2,1-3H3,(H2,63,84)(H,68,72)(H,71,87)(H,73,90)(H,74,93)(H,75,86)(H,76,92)(H,77,88)(H,78,91)(H,79,89)(H,96,97)(H4,64,65,69)(H4,66,67,70)/t35-,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QZNKGTRFBWGADN-AOOBOKMPSA-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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 131769907 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
