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Showing metabocard for Somatostatin fragment 3-14 (HMDB0013071)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2009-07-25 00:12:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-14 15:18:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0013071 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Somatostatin fragment 3-14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Somatostatin (also known as growth hormone-inhibiting hormone (GHIH) or somatotropin release-inhibiting factor (SRIF)) is a peptide hormone that regulates the endocrine system and affects neurotransmission and cell proliferation via interaction with G-protein-coupled somatostatin receptors and inhibition of the release of numerous secondary hormones. Somatostatin has two active forms produced by alternative cleavage of a single preproprotein: one of 14 amino acids, the other of 28 amino acids. The structure shows the fragment of 3-14 of Somatostatin. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0013071 (Somatostatin fragment 3-14)
Mrv1652303102016492D
107112 0 0 1 0 999 V2000
4.4405 -12.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8814 -12.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4980 -11.3115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7057 -12.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8052 -11.2562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0347 -10.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2633 -10.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3884 -9.7184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6739 -9.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6739 -8.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9594 -8.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9594 -7.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2450 -6.8309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8571 -9.0395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4285 -8.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8814 -7.8270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0881 -7.9489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6471 -7.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8228 -7.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3652 -7.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5709 -7.7481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5377 -6.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9029 -6.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0417 -5.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8155 -5.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4503 -5.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3114 -6.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8186 -7.5655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6011 -7.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4037 -6.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4154 -7.1719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3490 -6.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0280 -5.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9616 -5.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6406 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3859 -4.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4523 -5.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7734 -6.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2404 -7.1719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0547 -7.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2522 -6.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8373 -7.5655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1607 -6.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9797 -6.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3030 -5.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1220 -5.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6176 -6.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2943 -7.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4753 -7.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5678 -7.9489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2273 -8.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7744 -7.8270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7988 -9.0395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4379 -8.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2093 -8.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3416 -9.6246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8483 -8.2885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2675 -9.7184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.6212 -10.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3925 -10.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8507 -11.2562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6590 -11.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2061 -11.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0144 -11.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5614 -12.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3698 -11.9962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.9501 -12.0752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.9169 -12.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7359 -12.9990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7519 -13.7078 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5443 -13.9374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4593 -14.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0468 -15.1937 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14.5251 -15.8327 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13.9075 -16.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2102 -16.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4513 -17.1441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6502 -17.3416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8279 -17.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8279 -18.2330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0056 -17.3416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8733 -18.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1019 -18.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2046 -17.1442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4456 -16.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 -17.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7483 -16.3798 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1308 -15.8327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6091 -15.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9301 -15.6623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1966 -14.4792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4512 -14.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7722 -14.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0269 -14.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3479 -14.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4143 -13.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1597 -13.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8386 -13.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9040 -13.7078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7390 -12.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9200 -12.9990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2527 -17.0394 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5761 -17.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4337 -16.9399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7125 -17.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1655 -18.5442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5209 -18.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
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4100 1 0 0 0 0
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8 14 1 0 0 0 0
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12 13 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
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17 18 1 1 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
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20 21 1 0 0 0 0
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29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 1 0 0 0
31 39 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 38 2 0 0 0 0
34 35 2 0 0 0 0
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37 38 1 0 0 0 0
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42 43 1 1 0 0 0
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85 87 1 0 0 0 0
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87102 1 1 0 0 0
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92 93 1 0 0 0 0
93 94 1 0 0 0 0
93 98 2 0 0 0 0
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99100 1 0 0 0 0
100101 2 0 0 0 0
102103 1 6 0 0 0
102104 1 0 0 0 0
105106 1 0 0 0 0
105107 2 0 0 0 0
M END
3D MOL for HMDB0013071 (Somatostatin fragment 3-14)HMDB0013071
RDKit 3D
Somatostatin fragment 3-14
205210 0 0 0 0 0 0 0 0999 V2000
6.9732 -3.6501 -1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4976 -3.5922 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4502 -3.2317 1.1712 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2446 -2.7869 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2248 -3.0195 -0.5028 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9296 -3.5462 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0039 -2.7588 -0.8213 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4431 -4.8083 0.1622 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4391 -5.8526 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2616 -6.3333 -0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2472 -7.4016 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0459 -7.8623 -1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0111 -8.8870 -1.0423 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5962 -4.5863 1.3195 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2012 -4.6342 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3554 -4.6538 2.5209 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7400 -4.6620 0.2171 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1677 -6.0722 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8491 -6.7753 1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2219 -6.8115 1.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5089 -7.4918 2.2815 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3757 -7.9051 2.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0899 -8.6492 3.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8038 -8.9562 4.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2623 -8.5199 3.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0171 -7.7834 2.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3191 -7.4661 2.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9265 -3.9102 0.5399 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5911 -2.8427 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4150 -1.7421 0.6867 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4228 -2.6160 -1.1773 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9689 -2.7614 -2.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5021 -4.0598 -3.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3445 -5.0721 -3.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4930 -6.4678 -4.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6878 -3.3883 -1.1071 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9799 -2.9230 -1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0361 -2.4583 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9064 -3.6282 0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8027 -3.3833 2.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7074 -4.3863 3.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7108 -5.7013 2.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8125 -5.9739 1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9082 -4.9250 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9240 -1.3701 0.5480 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0620 -0.1147 1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6456 -0.0051 2.3575 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6186 1.1358 0.5870 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1262 1.1371 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8064 0.8970 1.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2052 0.8838 1.8963 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1225 0.6806 2.7858 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2763 2.3128 1.3480 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5075 3.3635 0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0659 4.1844 1.7009 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1922 3.5668 -0.5579 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2123 3.9392 -1.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0153 5.1633 -1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6470 6.5979 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9258 4.2905 -0.6189 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5672 5.4955 -1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7895 5.4580 -2.2124 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9044 6.8880 -0.7711 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4890 7.0282 0.5215 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6360 7.7616 -0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3366 8.4358 0.8766 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0560 10.1258 0.6347 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4667 9.5042 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3438 8.9478 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7592 8.7997 0.3502 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4605 10.1088 0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4749 10.2718 1.1266 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0475 11.2083 -0.3591 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4373 7.8575 1.2063 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7938 7.5245 0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5297 7.3078 1.9603 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3616 7.4271 -0.3865 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7274 8.0378 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0500 8.2805 -1.8349 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1533 6.1756 -1.0452 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9236 5.0835 -1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2625 5.0043 -2.6488 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4680 3.9231 -0.6180 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5745 4.1649 0.8599 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9040 4.9080 1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8432 2.9000 1.4625 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4842 2.8491 -0.7793 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5662 1.5881 -1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.5701 0.0450 -1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5510 0.7757 -0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8567 0.3991 1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8309 1.0650 1.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.9366 0.5803 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
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105205 1 0
M END
3D SDF for HMDB0013071 (Somatostatin fragment 3-14)
Mrv1652303102016492D
107112 0 0 1 0 999 V2000
4.4405 -12.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8814 -12.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4980 -11.3115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7057 -12.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0347 -10.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.3884 -9.7184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6739 -9.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6739 -8.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9594 -8.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9594 -7.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.8571 -9.0395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4285 -8.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8814 -7.8270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0881 -7.9489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6471 -7.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8228 -7.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3652 -7.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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79 81 1 0 0 0 0
81 82 1 1 0 0 0
81 84 1 0 0 0 0
82 83 1 0 0 0 0
84 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
87102 1 1 0 0 0
88 89 1 0 0 0 0
89 90 2 0 0 0 0
89 91 1 0 0 0 0
91 92 1 1 0 0 0
91 99 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
93 98 2 0 0 0 0
94 95 2 0 0 0 0
95 96 1 0 0 0 0
96 97 2 0 0 0 0
97 98 1 0 0 0 0
99100 1 0 0 0 0
100101 2 0 0 0 0
102103 1 6 0 0 0
102104 1 0 0 0 0
105106 1 0 0 0 0
105107 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0013071
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(O)C1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](N)CSSCC[C@H](NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC1=O)[C@H](C)O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C72H98N16O17S2/c1-40(90)59-70(102)85-54(34-44-22-10-5-11-23-44)68(100)88-60(41(2)91)71(103)86-57(38-89)69(101)80-51(72(104)105)28-31-106-107-39-47(75)61(93)78-49(26-14-16-29-73)62(94)84-56(36-58(76)92)67(99)82-52(32-42-18-6-3-7-19-42)64(96)81-53(33-43-20-8-4-9-21-43)65(97)83-55(35-45-37-77-48-25-13-12-24-46(45)48)66(98)79-50(63(95)87-59)27-15-17-30-74/h3-13,18-25,37,40-41,47,49-57,59-60,77,89-91H,14-17,26-36,38-39,73-75H2,1-2H3,(H2,76,92)(H,78,93)(H,79,98)(H,80,101)(H,81,96)(H,82,99)(H,83,97)(H,84,94)(H,85,102)(H,86,103)(H,87,95)(H,88,100)(H,104,105)/t40?,41-,47-,49+,50+,51-,52+,53+,54+,55+,56+,57+,59?,60+/m0/s1
> <INCHI_KEY>
TZTLCJNYBHBVBN-DZCACUQDSA-N
> <FORMULA>
C72H98N16O17S2
> <MOLECULAR_WEIGHT>
1523.776
> <EXACT_MASS>
1522.67372717
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
205
> <JCHEM_AVERAGE_POLARIZABILITY>
156.03526716723695
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5S,8R,11R,14R,20R,23R,26R,29R,32R,35R,38R)-38-amino-20,35-bis(4-aminobutyl)-14,26,29-tribenzyl-32-(carbamoylmethyl)-17-(1-hydroxyethyl)-11-[(1S)-1-hydroxyethyl]-8-(hydroxymethyl)-23-[(1H-indol-3-yl)methyl]-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-1,2-dithia-6,9,12,15,18,21,24,27,30,33,36-undecaazacyclononatriacontane-5-carboxylic acid
> <ALOGPS_LOGP>
-1.75
> <JCHEM_LOGP>
-6.29942946081659
> <ALOGPS_LOGS>
-4.99
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
11.466412480404921
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.046990995297045
> <JCHEM_PKA_STRONGEST_BASIC>
10.46995397828448
> <JCHEM_POLAR_SURFACE_AREA>
555.0299999999999
> <JCHEM_REFRACTIVITY>
394.91410000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.56e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5S,8R,11R,14R,20R,23R,26R,29R,32R,35R,38R)-38-amino-20,35-bis(4-aminobutyl)-14,26,29-tribenzyl-32-(carbamoylmethyl)-17-(1-hydroxyethyl)-11-[(1S)-1-hydroxyethyl]-8-(hydroxymethyl)-23-(1H-indol-3-ylmethyl)-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-1,2-dithia-6,9,12,15,18,21,24,27,30,33,36-undecaazacyclononatriacontane-5-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0013071 (Somatostatin fragment 3-14)HMDB0013071
RDKit 3D
Somatostatin fragment 3-14
205210 0 0 0 0 0 0 0 0999 V2000
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76 77 1 0
77 78 1 0
78 79 2 0
78 80 1 0
77 81 1 0
81 82 1 0
82 83 2 0
82 84 1 0
84 85 1 0
85 86 1 0
84 87 1 0
87 88 1 0
88 89 2 0
88 90 1 0
90 91 1 0
91 92 1 0
91 93 1 0
90 94 1 0
94 95 1 0
95 96 2 0
95 97 1 0
97 98 1 0
98 99 1 0
99100 2 0
100101 1 0
101102 2 0
102103 1 0
103104 2 0
97105 1 0
105106 1 0
106107 2 0
106 4 1 0
27 19 1 0
38 33 1 0
49 44 1 0
104 99 1 0
27 22 1 0
1108 1 0
1109 1 0
1110 1 0
2111 1 0
3112 1 0
4113 1 0
5114 1 0
8115 1 6
9116 1 0
9117 1 0
10118 1 0
10119 1 0
11120 1 0
11121 1 0
12122 1 0
12123 1 0
13124 1 0
13125 1 0
14126 1 0
17127 1 6
18128 1 0
18129 1 0
20130 1 0
21131 1 0
23132 1 0
24133 1 0
25134 1 0
26135 1 0
28136 1 0
31137 1 6
32138 1 0
32139 1 0
34140 1 0
35141 1 0
36142 1 0
37143 1 0
38144 1 0
39145 1 0
42146 1 6
43147 1 0
43148 1 0
45149 1 0
46150 1 0
47151 1 0
48152 1 0
49153 1 0
50154 1 0
53155 1 6
54156 1 0
54157 1 0
56158 1 0
56159 1 0
58160 1 0
61161 1 6
62162 1 0
62163 1 0
63164 1 0
63165 1 0
64166 1 0
64167 1 0
65168 1 0
65169 1 0
66170 1 0
66171 1 0
67172 1 0
70173 1 6
71174 1 0
71175 1 0
72176 1 0
72177 1 0
75178 1 0
75179 1 0
76180 1 0
76181 1 0
77182 1 6
80183 1 0
81184 1 0
84185 1 6
85186 1 0
85187 1 0
86188 1 0
87189 1 0
90190 1 6
91191 1 1
92192 1 0
92193 1 0
92194 1 0
93195 1 0
94196 1 0
97197 1 6
98198 1 0
98199 1 0
100200 1 0
101201 1 0
102202 1 0
103203 1 0
104204 1 0
105205 1 0
M END
PDB for HMDB0013071 (Somatostatin fragment 3-14)HEADER PROTEIN 10-MAR-20 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 10-MAR-20 0 HETATM 1 C UNK 0 8.289 -23.780 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 9.112 -22.478 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 8.396 -21.115 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 10.651 -22.540 0.000 0.00 0.00 C+0 HETATM 5 N UNK 0 10.836 -21.012 0.000 0.00 0.00 N+0 HETATM 6 C UNK 0 11.265 -19.532 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 9.825 -18.986 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 11.925 -18.141 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 10.591 -17.371 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 10.591 -15.831 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 9.258 -15.061 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 9.258 -13.521 0.000 0.00 0.00 C+0 HETATM 13 N UNK 0 7.924 -12.751 0.000 0.00 0.00 N+0 HETATM 14 N UNK 0 12.800 -16.874 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 13.867 -15.763 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 12.845 -14.610 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 15.098 -14.838 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 14.275 -13.536 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 12.736 -13.598 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 11.882 -14.880 0.000 0.00 0.00 C+0 HETATM 21 N UNK 0 10.399 -14.463 0.000 0.00 0.00 N+0 HETATM 22 C UNK 0 10.337 -12.924 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 9.152 -11.941 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 9.411 -10.423 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 10.856 -9.888 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 12.041 -10.872 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 11.781 -12.390 0.000 0.00 0.00 C+0 HETATM 28 N UNK 0 16.461 -14.122 0.000 0.00 0.00 N+0 HETATM 29 C UNK 0 17.922 -13.635 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 17.554 -12.139 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 19.442 -13.388 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 19.318 -11.853 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 20.586 -10.978 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 20.462 -9.443 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 21.729 -8.568 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 23.120 -9.228 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 23.244 -10.763 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 21.977 -11.638 0.000 0.00 0.00 C+0 HETATM 39 N UNK 0 20.982 -13.388 0.000 0.00 0.00 N+0 HETATM 40 C UNK 0 22.502 -13.635 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 22.871 -12.139 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 23.963 -14.122 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 24.567 -12.705 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 26.095 -12.520 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 26.699 -11.103 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 28.228 -10.917 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 29.153 -12.149 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 28.549 -13.565 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 27.021 -13.751 0.000 0.00 0.00 C+0 HETATM 50 N UNK 0 25.327 -14.838 0.000 0.00 0.00 N+0 HETATM 51 C UNK 0 26.558 -15.763 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 27.579 -14.610 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 27.624 -16.874 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 28.817 -15.900 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 30.257 -16.446 0.000 0.00 0.00 C+0 HETATM 56 N UNK 0 30.504 -17.966 0.000 0.00 0.00 N+0 HETATM 57 O UNK 0 31.450 -15.472 0.000 0.00 0.00 O+0 HETATM 58 N UNK 0 28.499 -18.141 0.000 0.00 0.00 N+0 HETATM 59 C UNK 0 29.160 -19.532 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 30.599 -18.986 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 29.588 -21.012 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 31.097 -20.704 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 32.118 -21.856 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 33.627 -21.548 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 34.648 -22.701 0.000 0.00 0.00 C+0 HETATM 66 N UNK 0 36.157 -22.393 0.000 0.00 0.00 N+0 HETATM 67 N UNK 0 29.774 -22.540 0.000 0.00 0.00 N+0 HETATM 68 C UNK 0 29.712 -24.079 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 31.240 -24.265 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 29.404 -25.588 0.000 0.00 0.00 C+0 HETATM 71 N UNK 0 30.883 -26.016 0.000 0.00 0.00 N+0 HETATM 72 C UNK 0 28.857 -27.028 0.000 0.00 0.00 C+0 HETATM 73 S UNK 0 28.087 -28.362 0.000 0.00 0.00 S+0 HETATM 74 S UNK 0 27.114 -29.554 0.000 0.00 0.00 S+0 HETATM 75 C UNK 0 25.961 -30.576 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 24.659 -31.399 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 23.242 -32.002 0.000 0.00 0.00 C+0 HETATM 78 N UNK 0 21.747 -32.371 0.000 0.00 0.00 N+0 HETATM 79 C UNK 0 20.212 -32.495 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 20.212 -34.035 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 18.677 -32.371 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 18.430 -33.891 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 16.990 -34.437 0.000 0.00 0.00 O+0 HETATM 84 N UNK 0 17.182 -32.003 0.000 0.00 0.00 N+0 HETATM 85 C UNK 0 15.765 -31.399 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 15.049 -32.762 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 14.463 -30.576 0.000 0.00 0.00 C+0 HETATM 88 N UNK 0 13.311 -29.554 0.000 0.00 0.00 N+0 HETATM 89 C UNK 0 12.337 -28.362 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 11.070 -29.236 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 11.567 -27.028 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 10.176 -27.688 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 8.908 -26.813 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 7.517 -27.473 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 6.249 -26.599 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 6.373 -25.064 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 7.765 -24.403 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 9.032 -25.278 0.000 0.00 0.00 C+0 HETATM 99 N UNK 0 11.021 -25.588 0.000 0.00 0.00 N+0 HETATM 100 C UNK 0 10.713 -24.079 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 9.184 -24.265 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 13.538 -31.807 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 14.142 -33.224 0.000 0.00 0.00 C+0 HETATM 104 O UNK 0 12.010 -31.621 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 23.730 -33.463 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 22.709 -34.616 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 25.239 -33.771 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 100 CONECT 5 4 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 14 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 CONECT 14 8 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 28 CONECT 18 17 19 CONECT 19 18 20 27 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 27 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 19 22 26 CONECT 28 17 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 39 CONECT 32 31 33 CONECT 33 32 34 38 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 33 37 CONECT 39 31 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 50 CONECT 43 42 44 CONECT 44 43 45 49 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 44 48 CONECT 50 42 51 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 58 CONECT 54 53 55 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 CONECT 58 53 59 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 67 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 CONECT 67 61 68 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 72 CONECT 71 70 CONECT 72 70 73 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 105 CONECT 78 77 79 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 84 CONECT 82 81 83 CONECT 83 82 CONECT 84 81 85 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 88 102 CONECT 88 87 89 CONECT 89 88 90 91 CONECT 90 89 CONECT 91 89 92 99 CONECT 92 91 93 CONECT 93 92 94 98 CONECT 94 93 95 CONECT 95 94 96 CONECT 96 95 97 CONECT 97 96 98 CONECT 98 93 97 CONECT 99 91 100 CONECT 100 4 99 101 CONECT 101 100 CONECT 102 87 103 104 CONECT 103 102 CONECT 104 102 CONECT 105 77 106 107 CONECT 106 105 CONECT 107 105 MASTER 0 0 0 0 0 0 0 0 107 0 224 0 END 3D PDB for HMDB0013071 (Somatostatin fragment 3-14)COMPND HMDB0013071 HETATM 1 C1 UNL 1 6.973 -3.650 -1.177 1.00 0.00 C HETATM 2 C2 UNL 1 6.498 -3.592 0.214 1.00 0.00 C HETATM 3 O1 UNL 1 7.450 -3.232 1.171 1.00 0.00 O HETATM 4 C3 UNL 1 5.245 -2.787 0.475 1.00 0.00 C HETATM 5 N1 UNL 1 4.225 -3.019 -0.503 1.00 0.00 N HETATM 6 C4 UNL 1 2.930 -3.546 -0.375 1.00 0.00 C HETATM 7 O2 UNL 1 2.004 -2.759 -0.821 1.00 0.00 O HETATM 8 C5 UNL 1 2.443 -4.808 0.162 1.00 0.00 C HETATM 9 C6 UNL 1 3.439 -5.853 0.514 1.00 0.00 C HETATM 10 C7 UNL 1 4.262 -6.333 -0.653 1.00 0.00 C HETATM 11 C8 UNL 1 5.247 -7.402 -0.195 1.00 0.00 C HETATM 12 C9 UNL 1 6.046 -7.862 -1.395 1.00 0.00 C HETATM 13 N2 UNL 1 7.011 -8.887 -1.042 1.00 0.00 N HETATM 14 N3 UNL 1 1.596 -4.586 1.320 1.00 0.00 N HETATM 15 C10 UNL 1 0.201 -4.634 1.365 1.00 0.00 C HETATM 16 O3 UNL 1 -0.355 -4.654 2.521 1.00 0.00 O HETATM 17 C11 UNL 1 -0.740 -4.662 0.217 1.00 0.00 C HETATM 18 C12 UNL 1 -1.168 -6.072 -0.057 1.00 0.00 C HETATM 19 C13 UNL 1 -1.849 -6.775 1.033 1.00 0.00 C HETATM 20 C14 UNL 1 -3.222 -6.812 1.180 1.00 0.00 C HETATM 21 N4 UNL 1 -3.509 -7.492 2.282 1.00 0.00 N HETATM 22 C15 UNL 1 -2.376 -7.905 2.860 1.00 0.00 C HETATM 23 C16 UNL 1 -2.090 -8.649 3.999 1.00 0.00 C HETATM 24 C17 UNL 1 -0.804 -8.956 4.381 1.00 0.00 C HETATM 25 C18 UNL 1 0.262 -8.520 3.616 1.00 0.00 C HETATM 26 C19 UNL 1 -0.017 -7.783 2.488 1.00 0.00 C HETATM 27 C20 UNL 1 -1.319 -7.466 2.093 1.00 0.00 C HETATM 28 N5 UNL 1 -1.926 -3.910 0.540 1.00 0.00 N HETATM 29 C21 UNL 1 -2.591 -2.843 -0.028 1.00 0.00 C HETATM 30 O4 UNL 1 -2.415 -1.742 0.687 1.00 0.00 O HETATM 31 C22 UNL 1 -3.423 -2.616 -1.177 1.00 0.00 C HETATM 32 C23 UNL 1 -2.969 -2.761 -2.561 1.00 0.00 C HETATM 33 C24 UNL 1 -2.502 -4.060 -3.054 1.00 0.00 C HETATM 34 C25 UNL 1 -3.344 -5.072 -3.456 1.00 0.00 C HETATM 35 C26 UNL 1 -2.848 -6.244 -3.951 1.00 0.00 C HETATM 36 C27 UNL 1 -1.493 -6.468 -4.071 1.00 0.00 C HETATM 37 C28 UNL 1 -0.630 -5.477 -3.677 1.00 0.00 C HETATM 38 C29 UNL 1 -1.157 -4.292 -3.177 1.00 0.00 C HETATM 39 N6 UNL 1 -4.688 -3.388 -1.107 1.00 0.00 N HETATM 40 C30 UNL 1 -5.980 -2.923 -1.317 1.00 0.00 C HETATM 41 O5 UNL 1 -6.713 -3.413 -2.256 1.00 0.00 O HETATM 42 C31 UNL 1 -6.702 -1.844 -0.543 1.00 0.00 C HETATM 43 C32 UNL 1 -8.036 -2.458 -0.099 1.00 0.00 C HETATM 44 C33 UNL 1 -7.906 -3.628 0.760 1.00 0.00 C HETATM 45 C34 UNL 1 -7.803 -3.383 2.135 1.00 0.00 C HETATM 46 C35 UNL 1 -7.707 -4.386 3.053 1.00 0.00 C HETATM 47 C36 UNL 1 -7.711 -5.701 2.652 1.00 0.00 C HETATM 48 C37 UNL 1 -7.812 -5.974 1.295 1.00 0.00 C HETATM 49 C38 UNL 1 -7.908 -4.925 0.371 1.00 0.00 C HETATM 50 N7 UNL 1 -5.924 -1.370 0.548 1.00 0.00 N HETATM 51 C39 UNL 1 -6.062 -0.115 1.139 1.00 0.00 C HETATM 52 O6 UNL 1 -5.646 -0.005 2.357 1.00 0.00 O HETATM 53 C40 UNL 1 -6.619 1.136 0.587 1.00 0.00 C HETATM 54 C41 UNL 1 -8.126 1.137 0.455 1.00 0.00 C HETATM 55 C42 UNL 1 -8.806 0.897 1.735 1.00 0.00 C HETATM 56 N8 UNL 1 -10.205 0.884 1.896 1.00 0.00 N HETATM 57 O7 UNL 1 -8.122 0.681 2.786 1.00 0.00 O HETATM 58 N9 UNL 1 -6.276 2.313 1.348 1.00 0.00 N HETATM 59 C43 UNL 1 -5.508 3.364 0.835 1.00 0.00 C HETATM 60 O8 UNL 1 -5.066 4.184 1.701 1.00 0.00 O HETATM 61 C44 UNL 1 -5.192 3.567 -0.558 1.00 0.00 C HETATM 62 C45 UNL 1 -6.212 3.939 -1.530 1.00 0.00 C HETATM 63 C46 UNL 1 -7.015 5.163 -1.434 1.00 0.00 C HETATM 64 C47 UNL 1 -7.876 5.282 -0.208 1.00 0.00 C HETATM 65 C48 UNL 1 -8.647 6.598 -0.234 1.00 0.00 C HETATM 66 N10 UNL 1 -9.502 6.715 -1.375 1.00 0.00 N HETATM 67 N11 UNL 1 -3.926 4.290 -0.619 1.00 0.00 N HETATM 68 C49 UNL 1 -3.567 5.495 -1.165 1.00 0.00 C HETATM 69 O9 UNL 1 -2.790 5.458 -2.212 1.00 0.00 O HETATM 70 C50 UNL 1 -3.904 6.888 -0.771 1.00 0.00 C HETATM 71 N12 UNL 1 -4.489 7.028 0.521 1.00 0.00 N HETATM 72 C51 UNL 1 -2.636 7.762 -0.784 1.00 0.00 C HETATM 73 S1 UNL 1 -2.337 8.436 0.877 1.00 0.00 S HETATM 74 S2 UNL 1 -1.056 10.126 0.635 1.00 0.00 S HETATM 75 C52 UNL 1 0.467 9.504 -0.188 1.00 0.00 C HETATM 76 C53 UNL 1 1.344 8.948 0.888 1.00 0.00 C HETATM 77 C54 UNL 1 2.759 8.800 0.350 1.00 0.00 C HETATM 78 C55 UNL 1 3.460 10.109 0.393 1.00 0.00 C HETATM 79 O10 UNL 1 4.475 10.272 1.127 1.00 0.00 O HETATM 80 O11 UNL 1 3.048 11.208 -0.359 1.00 0.00 O HETATM 81 N13 UNL 1 3.437 7.857 1.206 1.00 0.00 N HETATM 82 C56 UNL 1 4.794 7.525 0.975 1.00 0.00 C HETATM 83 O12 UNL 1 5.530 7.308 1.960 1.00 0.00 O HETATM 84 C57 UNL 1 5.362 7.427 -0.387 1.00 0.00 C HETATM 85 C58 UNL 1 6.727 8.038 -0.499 1.00 0.00 C HETATM 86 O13 UNL 1 7.050 8.280 -1.835 1.00 0.00 O HETATM 87 N14 UNL 1 5.153 6.176 -1.045 1.00 0.00 N HETATM 88 C59 UNL 1 5.924 5.083 -1.396 1.00 0.00 C HETATM 89 O14 UNL 1 6.263 5.004 -2.649 1.00 0.00 O HETATM 90 C60 UNL 1 6.468 3.923 -0.618 1.00 0.00 C HETATM 91 C61 UNL 1 6.575 4.165 0.860 1.00 0.00 C HETATM 92 C62 UNL 1 7.904 4.908 1.133 1.00 0.00 C HETATM 93 O15 UNL 1 6.843 2.900 1.463 1.00 0.00 O HETATM 94 N15 UNL 1 5.484 2.849 -0.779 1.00 0.00 N HETATM 95 C63 UNL 1 5.566 1.588 -1.350 1.00 0.00 C HETATM 96 O16 UNL 1 4.985 1.549 -2.540 1.00 0.00 O HETATM 97 C64 UNL 1 6.129 0.302 -0.960 1.00 0.00 C HETATM 98 C65 UNL 1 7.570 0.045 -1.023 1.00 0.00 C HETATM 99 C66 UNL 1 8.551 0.776 -0.274 1.00 0.00 C HETATM 100 C67 UNL 1 8.857 0.399 1.039 1.00 0.00 C HETATM 101 C68 UNL 1 9.831 1.065 1.751 1.00 0.00 C HETATM 102 C69 UNL 1 10.536 2.123 1.195 1.00 0.00 C HETATM 103 C70 UNL 1 10.246 2.492 -0.078 1.00 0.00 C HETATM 104 C71 UNL 1 9.262 1.817 -0.790 1.00 0.00 C HETATM 105 N16 UNL 1 5.502 -0.184 0.274 1.00 0.00 N HETATM 106 C72 UNL 1 5.530 -1.420 0.877 1.00 0.00 C HETATM 107 O17 UNL 1 5.911 -1.353 2.143 1.00 0.00 O HETATM 108 H1 UNL 1 6.583 -2.876 -1.864 1.00 0.00 H HETATM 109 H2 UNL 1 8.087 -3.452 -1.157 1.00 0.00 H HETATM 110 H3 UNL 1 6.909 -4.674 -1.624 1.00 0.00 H HETATM 111 H4 UNL 1 6.251 -4.677 0.522 1.00 0.00 H HETATM 112 H5 UNL 1 7.076 -3.347 2.061 1.00 0.00 H HETATM 113 H6 UNL 1 4.819 -3.339 1.413 1.00 0.00 H HETATM 114 H7 UNL 1 4.550 -2.729 -1.497 1.00 0.00 H HETATM 115 H8 UNL 1 1.732 -5.324 -0.568 1.00 0.00 H HETATM 116 H9 UNL 1 4.051 -5.616 1.405 1.00 0.00 H HETATM 117 H10 UNL 1 2.855 -6.762 0.837 1.00 0.00 H HETATM 118 H11 UNL 1 4.722 -5.534 -1.229 1.00 0.00 H HETATM 119 H12 UNL 1 3.586 -6.885 -1.375 1.00 0.00 H HETATM 120 H13 UNL 1 5.927 -7.029 0.600 1.00 0.00 H HETATM 121 H14 UNL 1 4.643 -8.218 0.238 1.00 0.00 H HETATM 122 H15 UNL 1 5.313 -8.386 -2.085 1.00 0.00 H HETATM 123 H16 UNL 1 6.495 -7.022 -1.913 1.00 0.00 H HETATM 124 H17 UNL 1 7.602 -8.679 -0.233 1.00 0.00 H HETATM 125 H18 UNL 1 6.669 -9.843 -1.152 1.00 0.00 H HETATM 126 H19 UNL 1 2.111 -4.358 2.220 1.00 0.00 H HETATM 127 H20 UNL 1 -0.140 -4.246 -0.623 1.00 0.00 H HETATM 128 H21 UNL 1 -1.851 -6.030 -0.953 1.00 0.00 H HETATM 129 H22 UNL 1 -0.316 -6.704 -0.417 1.00 0.00 H HETATM 130 H23 UNL 1 -3.965 -6.354 0.500 1.00 0.00 H HETATM 131 H24 UNL 1 -4.464 -7.685 2.651 1.00 0.00 H HETATM 132 H25 UNL 1 -2.923 -8.996 4.594 1.00 0.00 H HETATM 133 H26 UNL 1 -0.602 -9.523 5.260 1.00 0.00 H HETATM 134 H27 UNL 1 1.297 -8.761 3.904 1.00 0.00 H HETATM 135 H28 UNL 1 0.804 -7.440 1.876 1.00 0.00 H HETATM 136 H29 UNL 1 -2.364 -4.295 1.461 1.00 0.00 H HETATM 137 H30 UNL 1 -3.802 -1.535 -1.109 1.00 0.00 H HETATM 138 H31 UNL 1 -2.279 -1.919 -2.904 1.00 0.00 H HETATM 139 H32 UNL 1 -3.888 -2.534 -3.202 1.00 0.00 H HETATM 140 H33 UNL 1 -4.392 -4.932 -3.386 1.00 0.00 H HETATM 141 H34 UNL 1 -3.535 -7.046 -4.265 1.00 0.00 H HETATM 142 H35 UNL 1 -1.119 -7.430 -4.474 1.00 0.00 H HETATM 143 H36 UNL 1 0.415 -5.634 -3.762 1.00 0.00 H HETATM 144 H37 UNL 1 -0.416 -3.535 -2.884 1.00 0.00 H HETATM 145 H38 UNL 1 -4.554 -4.397 -0.888 1.00 0.00 H HETATM 146 H39 UNL 1 -6.861 -1.021 -1.252 1.00 0.00 H HETATM 147 H40 UNL 1 -8.570 -2.807 -1.042 1.00 0.00 H HETATM 148 H41 UNL 1 -8.692 -1.681 0.303 1.00 0.00 H HETATM 149 H42 UNL 1 -7.795 -2.355 2.506 1.00 0.00 H HETATM 150 H43 UNL 1 -7.631 -4.160 4.129 1.00 0.00 H HETATM 151 H44 UNL 1 -7.639 -6.514 3.387 1.00 0.00 H HETATM 152 H45 UNL 1 -7.813 -7.009 0.973 1.00 0.00 H HETATM 153 H46 UNL 1 -7.988 -5.171 -0.673 1.00 0.00 H HETATM 154 H47 UNL 1 -5.181 -2.050 0.927 1.00 0.00 H HETATM 155 H48 UNL 1 -6.224 1.214 -0.462 1.00 0.00 H HETATM 156 H49 UNL 1 -8.531 0.517 -0.331 1.00 0.00 H HETATM 157 H50 UNL 1 -8.361 2.205 0.110 1.00 0.00 H HETATM 158 H51 UNL 1 -10.653 0.395 2.712 1.00 0.00 H HETATM 159 H52 UNL 1 -10.884 1.352 1.238 1.00 0.00 H HETATM 160 H53 UNL 1 -6.645 2.350 2.365 1.00 0.00 H HETATM 161 H54 UNL 1 -4.830 2.514 -0.978 1.00 0.00 H HETATM 162 H55 UNL 1 -6.967 3.083 -1.588 1.00 0.00 H HETATM 163 H56 UNL 1 -5.724 3.839 -2.564 1.00 0.00 H HETATM 164 H57 UNL 1 -6.506 6.118 -1.690 1.00 0.00 H HETATM 165 H58 UNL 1 -7.785 5.087 -2.294 1.00 0.00 H HETATM 166 H59 UNL 1 -7.366 5.148 0.738 1.00 0.00 H HETATM 167 H60 UNL 1 -8.681 4.498 -0.300 1.00 0.00 H HETATM 168 H61 UNL 1 -9.253 6.729 0.682 1.00 0.00 H HETATM 169 H62 UNL 1 -7.902 7.423 -0.290 1.00 0.00 H HETATM 170 H63 UNL 1 -10.415 7.204 -1.169 1.00 0.00 H HETATM 171 H64 UNL 1 -9.638 5.827 -1.906 1.00 0.00 H HETATM 172 H65 UNL 1 -3.125 3.733 -0.140 1.00 0.00 H HETATM 173 H66 UNL 1 -4.574 7.394 -1.500 1.00 0.00 H HETATM 174 H67 UNL 1 -5.458 6.660 0.514 1.00 0.00 H HETATM 175 H68 UNL 1 -3.870 6.700 1.268 1.00 0.00 H HETATM 176 H69 UNL 1 -1.777 7.084 -0.998 1.00 0.00 H HETATM 177 H70 UNL 1 -2.682 8.549 -1.546 1.00 0.00 H HETATM 178 H71 UNL 1 0.892 10.335 -0.749 1.00 0.00 H HETATM 179 H72 UNL 1 0.196 8.706 -0.920 1.00 0.00 H HETATM 180 H73 UNL 1 0.988 7.952 1.212 1.00 0.00 H HETATM 181 H74 UNL 1 1.355 9.680 1.735 1.00 0.00 H HETATM 182 H75 UNL 1 2.669 8.387 -0.653 1.00 0.00 H HETATM 183 H76 UNL 1 3.743 11.818 -0.761 1.00 0.00 H HETATM 184 H77 UNL 1 2.938 7.389 2.024 1.00 0.00 H HETATM 185 H78 UNL 1 4.715 8.213 -0.965 1.00 0.00 H HETATM 186 H79 UNL 1 7.480 7.463 0.043 1.00 0.00 H HETATM 187 H80 UNL 1 6.687 9.047 -0.011 1.00 0.00 H HETATM 188 H81 UNL 1 7.019 9.243 -2.060 1.00 0.00 H HETATM 189 H82 UNL 1 4.087 6.100 -1.352 1.00 0.00 H HETATM 190 H83 UNL 1 7.447 3.743 -1.005 1.00 0.00 H HETATM 191 H84 UNL 1 5.752 4.603 1.367 1.00 0.00 H HETATM 192 H85 UNL 1 8.287 5.252 0.148 1.00 0.00 H HETATM 193 H86 UNL 1 7.683 5.793 1.738 1.00 0.00 H HETATM 194 H87 UNL 1 8.637 4.255 1.651 1.00 0.00 H HETATM 195 H88 UNL 1 7.036 3.037 2.426 1.00 0.00 H HETATM 196 H89 UNL 1 4.552 3.192 -0.369 1.00 0.00 H HETATM 197 H90 UNL 1 5.712 -0.451 -1.757 1.00 0.00 H HETATM 198 H91 UNL 1 7.729 -1.056 -0.746 1.00 0.00 H HETATM 199 H92 UNL 1 7.836 -0.009 -2.140 1.00 0.00 H HETATM 200 H93 UNL 1 8.353 -0.422 1.530 1.00 0.00 H HETATM 201 H94 UNL 1 10.036 0.743 2.763 1.00 0.00 H HETATM 202 H95 UNL 1 11.313 2.646 1.767 1.00 0.00 H HETATM 203 H96 UNL 1 10.800 3.328 -0.509 1.00 0.00 H HETATM 204 H97 UNL 1 9.105 2.197 -1.817 1.00 0.00 H HETATM 205 H98 UNL 1 4.937 0.580 0.770 1.00 0.00 H CONECT 1 2 108 109 110 CONECT 2 3 4 111 CONECT 3 112 CONECT 4 5 106 113 CONECT 5 6 114 CONECT 6 7 7 8 CONECT 8 9 14 115 CONECT 9 10 116 117 CONECT 10 11 118 119 CONECT 11 12 120 121 CONECT 12 13 122 123 CONECT 13 124 125 CONECT 14 15 126 CONECT 15 16 16 17 CONECT 17 18 28 127 CONECT 18 19 128 129 CONECT 19 20 20 27 CONECT 20 21 130 CONECT 21 22 131 CONECT 22 23 23 27 CONECT 23 24 132 CONECT 24 25 25 133 CONECT 25 26 134 CONECT 26 27 27 135 CONECT 28 29 136 CONECT 29 30 30 31 CONECT 31 32 39 137 CONECT 32 33 138 139 CONECT 33 34 34 38 CONECT 34 35 140 CONECT 35 36 36 141 CONECT 36 37 142 CONECT 37 38 38 143 CONECT 38 144 CONECT 39 40 145 CONECT 40 41 41 42 CONECT 42 43 50 146 CONECT 43 44 147 148 CONECT 44 45 45 49 CONECT 45 46 149 CONECT 46 47 47 150 CONECT 47 48 151 CONECT 48 49 49 152 CONECT 49 153 CONECT 50 51 154 CONECT 51 52 52 53 CONECT 53 54 58 155 CONECT 54 55 156 157 CONECT 55 56 57 57 CONECT 56 158 159 CONECT 58 59 160 CONECT 59 60 60 61 CONECT 61 62 67 161 CONECT 62 63 162 163 CONECT 63 64 164 165 CONECT 64 65 166 167 CONECT 65 66 168 169 CONECT 66 170 171 CONECT 67 68 172 CONECT 68 69 69 70 CONECT 70 71 72 173 CONECT 71 174 175 CONECT 72 73 176 177 CONECT 73 74 CONECT 74 75 CONECT 75 76 178 179 CONECT 76 77 180 181 CONECT 77 78 81 182 CONECT 78 79 79 80 CONECT 80 183 CONECT 81 82 184 CONECT 82 83 83 84 CONECT 84 85 87 185 CONECT 85 86 186 187 CONECT 86 188 CONECT 87 88 189 CONECT 88 89 89 90 CONECT 90 91 94 190 CONECT 91 92 93 191 CONECT 92 192 193 194 CONECT 93 195 CONECT 94 95 196 CONECT 95 96 96 97 CONECT 97 98 105 197 CONECT 98 99 198 199 CONECT 99 100 100 104 CONECT 100 101 200 CONECT 101 102 102 201 CONECT 102 103 202 CONECT 103 104 104 203 CONECT 104 204 CONECT 105 106 205 CONECT 106 107 107 END SMILES for HMDB0013071 (Somatostatin fragment 3-14)CC(O)C1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](N)CSSCC[C@H](NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC1=O)[C@H](C)O)C(O)=O INCHI for HMDB0013071 (Somatostatin fragment 3-14)InChI=1S/C72H98N16O17S2/c1-40(90)59-70(102)85-54(34-44-22-10-5-11-23-44)68(100)88-60(41(2)91)71(103)86-57(38-89)69(101)80-51(72(104)105)28-31-106-107-39-47(75)61(93)78-49(26-14-16-29-73)62(94)84-56(36-58(76)92)67(99)82-52(32-42-18-6-3-7-19-42)64(96)81-53(33-43-20-8-4-9-21-43)65(97)83-55(35-45-37-77-48-25-13-12-24-46(45)48)66(98)79-50(63(95)87-59)27-15-17-30-74/h3-13,18-25,37,40-41,47,49-57,59-60,77,89-91H,14-17,26-36,38-39,73-75H2,1-2H3,(H2,76,92)(H,78,93)(H,79,98)(H,80,101)(H,81,96)(H,82,99)(H,83,97)(H,84,94)(H,85,102)(H,86,103)(H,87,95)(H,88,100)(H,104,105)/t40?,41-,47-,49+,50+,51-,52+,53+,54+,55+,56+,57+,59?,60+/m0/s1 3D Structure for HMDB0013071 (Somatostatin fragment 3-14) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C72H98N16O17S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1523.776 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1522.67372717 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5S,8R,11R,14R,20R,23R,26R,29R,32R,35R,38R)-38-amino-20,35-bis(4-aminobutyl)-14,26,29-tribenzyl-32-(carbamoylmethyl)-17-(1-hydroxyethyl)-11-[(1S)-1-hydroxyethyl]-8-(hydroxymethyl)-23-[(1H-indol-3-yl)methyl]-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-1,2-dithia-6,9,12,15,18,21,24,27,30,33,36-undecaazacyclononatriacontane-5-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (5S,8R,11R,14R,20R,23R,26R,29R,32R,35R,38R)-38-amino-20,35-bis(4-aminobutyl)-14,26,29-tribenzyl-32-(carbamoylmethyl)-17-(1-hydroxyethyl)-11-[(1S)-1-hydroxyethyl]-8-(hydroxymethyl)-23-(1H-indol-3-ylmethyl)-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-1,2-dithia-6,9,12,15,18,21,24,27,30,33,36-undecaazacyclononatriacontane-5-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(O)C1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](N)CSSCC[C@H](NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC1=O)[C@H](C)O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C72H98N16O17S2/c1-40(90)59-70(102)85-54(34-44-22-10-5-11-23-44)68(100)88-60(41(2)91)71(103)86-57(38-89)69(101)80-51(72(104)105)28-31-106-107-39-47(75)61(93)78-49(26-14-16-29-73)62(94)84-56(36-58(76)92)67(99)82-52(32-42-18-6-3-7-19-42)64(96)81-53(33-43-20-8-4-9-21-43)65(97)83-55(35-45-37-77-48-25-13-12-24-46(45)48)66(98)79-50(63(95)87-59)27-15-17-30-74/h3-13,18-25,37,40-41,47,49-57,59-60,77,89-91H,14-17,26-36,38-39,73-75H2,1-2H3,(H2,76,92)(H,78,93)(H,79,98)(H,80,101)(H,81,96)(H,82,99)(H,83,97)(H,84,94)(H,85,102)(H,86,103)(H,87,95)(H,88,100)(H,104,105)/t40?,41-,47-,49+,50+,51-,52+,53+,54+,55+,56+,57+,59?,60+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | TZTLCJNYBHBVBN-DZCACUQDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB029282 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35032573 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53481604 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
