Showing metabocard for Val-val-tyr-pro-trp-thr-gln-arg-phe (HMDB0259743)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-11 22:34:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-26 23:17:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0259743 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Val-val-tyr-pro-trp-thr-gln-arg-phe | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 2-({2-[(2-{[2-({2-[({1-[2-({2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene}amino)-1,3-dihydroxybutylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-3-phenylpropanoic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on 2-({2-[(2-{[2-({2-[({1-[2-({2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene}amino)-1,3-dihydroxybutylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-3-phenylpropanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Val-val-tyr-pro-trp-thr-gln-arg-phe is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Val-val-tyr-pro-trp-thr-gln-arg-phe is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0259743 (Val-val-tyr-pro-trp-thr-gln-arg-phe)
Mrv1652309122100352D
86 90 0 0 0 0 999 V2000
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M END
3D MOL for HMDB0259743 (Val-val-tyr-pro-trp-thr-gln-arg-phe)HMDB0259743
RDKit 3D
Val-val-tyr-pro-trp-thr-gln-arg-phe
168172 0 0 0 0 0 0 0 0999 V2000
11.9692 4.1336 -0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1371 3.2708 -0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.8070 2.0968 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2064 2.6137 1.5987 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0020 1.0379 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.7626 -1.7358 0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0491 -2.2711 1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6503 -3.2120 2.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1739 1.5574 1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4052 0.1437 2.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7403 -0.3495 2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7854 -2.1572 0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0788 -2.3144 2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1703 -3.1107 0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6774 -2.8289 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8849 2.8100 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0907 2.9715 2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2899 4.9331 1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9805 4.7577 0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8120 6.1027 -0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5303 4.7786 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5460 5.3292 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4812 5.3673 -2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6777 0.9031 -3.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9547 1.3203 -3.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4888 4.2415 -4.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0453 3.7888 -3.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4113 3.4150 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3254 1.1514 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0072 1.6428 2.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1230 0.2270 2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3261 -1.3382 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3269 -2.6828 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.3919 -2.0179 1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.4176 0.0458 2.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4166 1.4510 3.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7429 2.8782 0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8101 1.5832 -2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7572 2.7103 -1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0378 1.4059 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3508 2.5887 -0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0120 1.3776 -3.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8204 0.8842 -3.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9453 -1.2957 -4.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0096 -2.1977 -3.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5280 -1.2311 -3.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9598 -0.9259 -4.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8857 0.8578 -4.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4585 0.0221 -2.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
18 20 1 0
20 21 2 0
13 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 1 0
37 38 2 0
38 39 1 0
39 40 2 0
40 41 1 0
41 42 2 0
32 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
53 55 2 0
50 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 2 3
64 65 1 0
64 66 1 0
59 67 1 0
67 68 2 0
67 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 2 0
73 74 1 0
74 75 2 0
75 76 1 0
76 77 2 0
70 78 1 0
78 79 2 0
78 80 1 0
46 81 1 0
81 82 1 0
81 83 1 0
9 84 1 0
84 85 1 0
84 86 1 0
21 15 1 0
28 24 1 0
42 34 1 0
77 72 1 0
42 37 1 0
1 87 1 0
1 88 1 0
1 89 1 0
2 90 1 0
3 91 1 0
3 92 1 0
3 93 1 0
4 94 1 0
5 95 1 0
5 96 1 0
8 97 1 0
9 98 1 0
12 99 1 0
13100 1 0
14101 1 0
14102 1 0
16103 1 0
17104 1 0
19105 1 0
20106 1 0
21107 1 0
25108 1 0
25109 1 0
26110 1 0
26111 1 0
27112 1 0
27113 1 0
28114 1 0
31115 1 0
32116 1 0
33117 1 0
33118 1 0
35119 1 0
36120 1 0
38121 1 0
39122 1 0
40123 1 0
41124 1 0
45125 1 0
46126 1 0
49127 1 0
50128 1 0
51129 1 0
51130 1 0
52131 1 0
52132 1 0
54133 1 0
54134 1 0
58135 1 0
59136 1 0
60137 1 0
60138 1 0
61139 1 0
61140 1 0
62141 1 0
62142 1 0
65143 1 0
65144 1 0
66145 1 0
66146 1 0
69147 1 0
70148 1 0
71149 1 0
71150 1 0
73151 1 0
74152 1 0
75153 1 0
76154 1 0
77155 1 0
80156 1 0
81157 1 0
82158 1 0
82159 1 0
82160 1 0
83161 1 0
84162 1 0
85163 1 0
85164 1 0
85165 1 0
86166 1 0
86167 1 0
86168 1 0
M END
3D SDF for HMDB0259743 (Val-val-tyr-pro-trp-thr-gln-arg-phe)
Mrv1652309122100352D
86 90 0 0 0 0 999 V2000
11.5166 -4.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9035 -4.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0750 -3.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1189 -4.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5058 -4.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6773 -3.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7212 -4.3919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1081 -3.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4875 -3.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6665 -2.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0642 -2.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3234 -4.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1519 -4.9018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7103 -3.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9257 -3.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7542 -4.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9696 -4.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7981 -5.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0134 -5.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4003 -5.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5719 -4.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5644 -4.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6157 -5.6245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3126 -3.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4842 -2.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5280 -3.5006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2731 -4.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4481 -4.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1931 -3.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8606 -3.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8606 -2.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5750 -1.7782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1461 -1.7782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1461 -0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4316 -0.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7172 -0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6309 -1.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8240 -1.9452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4115 -1.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3955 -1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6505 -0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0984 0.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7085 0.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9635 -0.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8606 -0.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8606 0.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5750 -0.9532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2895 -0.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2895 0.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0040 0.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5750 0.6968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0040 -0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0040 -1.7782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7185 -0.5407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4329 -0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4329 -1.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1474 -2.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1474 -3.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4329 -3.4282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8619 -3.4282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1474 -0.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1474 0.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8619 -0.9532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5763 -0.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5763 0.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2908 0.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2908 1.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0053 1.9343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0053 2.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7198 3.1718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2908 3.1718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2908 -0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2908 -1.7782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0053 -0.5407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7198 -0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4342 -0.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1487 -0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8632 -0.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5776 -0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5776 -1.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8632 -2.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1487 -1.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7198 -1.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0053 -2.1907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4342 -2.1907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9473 -5.4960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
8 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
17 22 1 0 0 0 0
20 23 1 0 0 0 0
15 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
26 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
39 44 1 0 0 0 0
36 44 1 0 0 0 0
34 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
48 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
55 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
64 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
77 82 1 0 0 0 0
75 83 1 0 0 0 0
83 84 2 0 0 0 0
83 85 1 0 0 0 0
4 86 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0259743
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)C(N)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NC(C(C)O)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C59H82N14O13/c1-31(2)47(61)54(81)71-48(32(3)4)55(82)69-43(27-35-19-21-37(75)22-20-35)57(84)73-26-12-18-45(73)53(80)68-42(29-36-30-65-39-16-10-9-15-38(36)39)52(79)72-49(33(5)74)56(83)67-41(23-24-46(60)76)51(78)66-40(17-11-25-64-59(62)63)50(77)70-44(58(85)86)28-34-13-7-6-8-14-34/h6-10,13-16,19-22,30-33,40-45,47-49,65,74-75H,11-12,17-18,23-29,61H2,1-5H3,(H2,60,76)(H,66,78)(H,67,83)(H,68,80)(H,69,82)(H,70,77)(H,71,81)(H,72,79)(H,85,86)(H4,62,63,64)
> <INCHI_KEY>
FFBBHLKDMHCFTH-UHFFFAOYSA-N
> <FORMULA>
C59H82N14O13
> <MOLECULAR_WEIGHT>
1195.39
> <EXACT_MASS>
1194.618578756
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
168
> <JCHEM_AVERAGE_POLARIZABILITY>
124.53793004389968
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{2-[2-(2-{2-[(1-{2-[2-(2-amino-3-methylbutanamido)-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidin-2-yl)formamido]-3-(1H-indol-3-yl)propanamido}-3-hydroxybutanamido)-4-carbamoylbutanamido]-5-[(diaminomethylidene)amino]pentanamido}-3-phenylpropanoic acid
> <ALOGPS_LOGP>
-0.72
> <JCHEM_LOGP>
-2.6487106573408954
> <ALOGPS_LOGS>
-4.86
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
9.502796993961882
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4278738624983833
> <JCHEM_PKA_STRONGEST_BASIC>
10.795494747702012
> <JCHEM_POLAR_SURFACE_AREA>
451.0699999999999
> <JCHEM_REFRACTIVITY>
313.1893000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
32
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.65e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[2-(2-{2-[(1-{2-[2-(2-amino-3-methylbutanamido)-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidin-2-yl)formamido]-3-(1H-indol-3-yl)propanamido}-3-hydroxybutanamido)-4-carbamoylbutanamido]-5-[(diaminomethylidene)amino]pentanamido}-3-phenylpropanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0259743 (Val-val-tyr-pro-trp-thr-gln-arg-phe)HMDB0259743
RDKit 3D
Val-val-tyr-pro-trp-thr-gln-arg-phe
168172 0 0 0 0 0 0 0 0999 V2000
11.9692 4.1336 -0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1371 3.2708 -0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8683 2.8152 -1.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8070 2.0968 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2064 2.6137 1.5987 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0020 1.0379 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2108 -0.1476 0.2331 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0196 1.1591 -1.2287 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3089 -0.0658 -1.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9294 -0.0585 -1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5195 0.9996 -0.5959 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0897 -1.1931 -1.1312 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7537 -1.2578 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7626 -1.7358 0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5913 -0.8213 1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9317 -1.0558 1.8565 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7118 -0.1875 2.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0941 0.8969 3.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8023 1.7976 3.9777 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7345 1.1596 3.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0102 0.2706 2.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7362 -1.8215 -1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7215 -1.3152 -2.6450 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7738 -2.8052 -1.2248 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4347 -3.7055 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5500 -5.0655 -0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1308 -4.7274 -2.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7642 -3.2224 -2.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3990 -3.1706 -1.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5958 -4.0564 -2.2102 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8154 -2.3053 -0.7766 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4667 -2.4223 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0491 -2.2711 1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6503 -3.2120 2.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0985 -4.4131 2.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9466 -4.9699 3.3034 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0378 -4.2135 3.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1521 -4.3994 4.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1185 -3.3984 4.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9697 -2.2859 3.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8550 -2.1539 2.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8579 -3.1077 2.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5303 -1.7079 -1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3963 -1.9446 -2.5068 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4879 -0.8882 -0.7355 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5646 -0.1766 -1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5554 0.2625 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1601 0.7889 0.6772 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9819 0.1851 -0.5438 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7585 0.6935 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7350 -0.3254 1.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2978 -1.6540 1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7280 -1.7550 1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2622 -2.6464 0.1530 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5887 -1.0823 1.7898 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1326 1.1254 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8287 0.4490 -0.5242 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6623 2.2774 0.8681 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8768 2.9684 0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9559 4.3865 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6829 4.9533 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4121 4.8053 -1.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0552 3.4637 -1.8269 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3231 2.9549 -2.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9338 1.6316 -3.2599 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0093 3.7113 -3.9371 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1206 2.2054 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0685 1.2487 -0.2089 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3691 2.5861 1.0876 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.5698 1.8657 0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9616 0.9798 1.9547 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1822 0.1991 1.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2090 -0.9821 1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3389 -1.7701 0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4974 -1.3846 1.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4825 -0.2268 2.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3500 0.5456 2.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6971 2.6885 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5578 3.7516 -0.3603 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.0141 2.2359 0.4617 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9588 1.1168 -1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4862 1.9680 -0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9555 0.7918 -2.8813 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3054 -0.0724 -3.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6352 -1.2493 -3.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7430 -0.0038 -3.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2390 5.2006 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0629 3.9276 -0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7841 4.1752 -1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8887 3.9350 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1169 1.7275 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8079 3.3621 -1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2662 2.8923 -2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8351 1.6745 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5133 3.5612 1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1875 2.4958 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7543 2.0601 -1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8958 -0.9094 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4933 -2.0703 -1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4719 -0.1393 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2256 -2.7240 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7390 -1.6452 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4255 -1.9093 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7533 -0.3297 2.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7851 1.7372 4.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2696 2.0081 3.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9576 0.4441 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4225 -3.6110 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1179 -3.7130 0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6268 -5.3370 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9343 -5.7883 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2465 -5.3142 -2.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9133 -4.8402 -3.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9533 -2.7383 -3.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4215 -1.5475 -0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1643 -3.5351 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0842 -2.3992 1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2055 -1.2459 1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8603 -4.7681 2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7849 -5.8901 3.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -5.2527 4.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9863 -3.5235 4.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7318 -1.5193 3.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7015 -1.2917 2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4909 -0.6853 0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0090 -0.7031 -2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4041 -0.2227 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1739 1.5574 1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4052 0.1437 2.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7403 -0.3495 2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7854 -2.1572 0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0788 -2.3144 2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1703 -3.1107 0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6774 -2.8289 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8849 2.8100 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0907 2.9715 2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2899 4.9331 1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9805 4.7577 0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8120 6.1027 -0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5303 4.7786 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5460 5.3292 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4812 5.3673 -2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6777 0.9031 -3.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9547 1.3203 -3.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4888 4.2415 -4.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0453 3.7888 -3.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4113 3.4150 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3254 1.1514 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0072 1.6428 2.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1230 0.2270 2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3261 -1.3382 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3269 -2.6828 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.3919 -2.0179 1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.4176 0.0458 2.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4166 1.4510 3.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7429 2.8782 0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8101 1.5832 -2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7572 2.7103 -1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0378 1.4059 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3508 2.5887 -0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0120 1.3776 -3.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8204 0.8842 -3.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9453 -1.2957 -4.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0096 -2.1977 -3.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5280 -1.2311 -3.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9598 -0.9259 -4.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8857 0.8578 -4.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4585 0.0221 -2.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
18 20 1 0
20 21 2 0
13 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 1 0
37 38 2 0
38 39 1 0
39 40 2 0
40 41 1 0
41 42 2 0
32 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
53 55 2 0
50 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 2 3
64 65 1 0
64 66 1 0
59 67 1 0
67 68 2 0
67 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 2 0
73 74 1 0
74 75 2 0
75 76 1 0
76 77 2 0
70 78 1 0
78 79 2 0
78 80 1 0
46 81 1 0
81 82 1 0
81 83 1 0
9 84 1 0
84 85 1 0
84 86 1 0
21 15 1 0
28 24 1 0
42 34 1 0
77 72 1 0
42 37 1 0
1 87 1 0
1 88 1 0
1 89 1 0
2 90 1 0
3 91 1 0
3 92 1 0
3 93 1 0
4 94 1 0
5 95 1 0
5 96 1 0
8 97 1 0
9 98 1 0
12 99 1 0
13100 1 0
14101 1 0
14102 1 0
16103 1 0
17104 1 0
19105 1 0
20106 1 0
21107 1 0
25108 1 0
25109 1 0
26110 1 0
26111 1 0
27112 1 0
27113 1 0
28114 1 0
31115 1 0
32116 1 0
33117 1 0
33118 1 0
35119 1 0
36120 1 0
38121 1 0
39122 1 0
40123 1 0
41124 1 0
45125 1 0
46126 1 0
49127 1 0
50128 1 0
51129 1 0
51130 1 0
52131 1 0
52132 1 0
54133 1 0
54134 1 0
58135 1 0
59136 1 0
60137 1 0
60138 1 0
61139 1 0
61140 1 0
62141 1 0
62142 1 0
65143 1 0
65144 1 0
66145 1 0
66146 1 0
69147 1 0
70148 1 0
71149 1 0
71150 1 0
73151 1 0
74152 1 0
75153 1 0
76154 1 0
77155 1 0
80156 1 0
81157 1 0
82158 1 0
82159 1 0
82160 1 0
83161 1 0
84162 1 0
85163 1 0
85164 1 0
85165 1 0
86166 1 0
86167 1 0
86168 1 0
M END
PDB for HMDB0259743 (Val-val-tyr-pro-trp-thr-gln-arg-phe)HEADER PROTEIN 12-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 12-SEP-21 0 HETATM 1 C UNK 0 21.498 -9.307 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 20.353 -8.277 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 20.673 -6.771 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 18.889 -8.753 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 17.744 -7.722 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 18.064 -6.216 0.000 0.00 0.00 O+0 HETATM 7 N UNK 0 16.279 -8.198 0.000 0.00 0.00 N+0 HETATM 8 C UNK 0 15.135 -7.168 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 15.843 -5.859 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 14.311 -4.631 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 16.920 -5.186 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 13.670 -7.644 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 13.350 -9.150 0.000 0.00 0.00 O+0 HETATM 14 N UNK 0 12.526 -6.613 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 11.061 -7.089 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 10.741 -8.595 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 9.277 -9.071 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 8.956 -10.578 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 7.492 -11.054 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 6.347 -10.023 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 6.667 -8.517 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 8.520 -8.239 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 4.883 -10.499 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 9.917 -6.059 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 10.237 -4.552 0.000 0.00 0.00 O+0 HETATM 26 N UNK 0 8.452 -6.535 0.000 0.00 0.00 N+0 HETATM 27 C UNK 0 7.976 -7.999 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 6.436 -7.999 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 5.961 -6.535 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 7.206 -5.629 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 7.206 -4.089 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 8.540 -3.319 0.000 0.00 0.00 O+0 HETATM 33 N UNK 0 5.873 -3.319 0.000 0.00 0.00 N+0 HETATM 34 C UNK 0 5.873 -1.779 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 4.539 -1.009 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 3.205 -1.779 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 3.044 -3.311 0.000 0.00 0.00 C+0 HETATM 38 N UNK 0 1.538 -3.631 0.000 0.00 0.00 N+0 HETATM 39 C UNK 0 0.768 -2.297 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.738 -1.977 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.214 -0.513 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.184 0.632 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 1.323 0.312 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 1.799 -1.153 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 7.206 -1.009 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 7.206 0.531 0.000 0.00 0.00 O+0 HETATM 47 N UNK 0 8.540 -1.779 0.000 0.00 0.00 N+0 HETATM 48 C UNK 0 9.874 -1.009 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 9.874 0.531 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 11.207 1.301 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 8.540 1.301 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 11.207 -1.779 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 11.207 -3.319 0.000 0.00 0.00 O+0 HETATM 54 N UNK 0 12.541 -1.009 0.000 0.00 0.00 N+0 HETATM 55 C UNK 0 13.875 -1.779 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 13.875 -3.319 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 15.208 -4.089 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 15.208 -5.629 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 13.875 -6.399 0.000 0.00 0.00 O+0 HETATM 60 N UNK 0 16.542 -6.399 0.000 0.00 0.00 N+0 HETATM 61 C UNK 0 15.208 -1.009 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 15.208 0.531 0.000 0.00 0.00 O+0 HETATM 63 N UNK 0 16.542 -1.779 0.000 0.00 0.00 N+0 HETATM 64 C UNK 0 17.876 -1.009 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 17.876 0.531 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 19.210 1.301 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 19.210 2.841 0.000 0.00 0.00 C+0 HETATM 68 N UNK 0 20.543 3.611 0.000 0.00 0.00 N+0 HETATM 69 C UNK 0 20.543 5.151 0.000 0.00 0.00 C+0 HETATM 70 N UNK 0 21.877 5.921 0.000 0.00 0.00 N+0 HETATM 71 N UNK 0 19.210 5.921 0.000 0.00 0.00 N+0 HETATM 72 C UNK 0 19.210 -1.779 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 19.210 -3.319 0.000 0.00 0.00 O+0 HETATM 74 N UNK 0 20.543 -1.009 0.000 0.00 0.00 N+0 HETATM 75 C UNK 0 21.877 -1.779 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 23.211 -1.009 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 24.544 -1.779 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 25.878 -1.009 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 27.212 -1.779 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 27.212 -3.319 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 25.878 -4.089 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 24.544 -3.319 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 21.877 -3.319 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 20.543 -4.089 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 23.211 -4.089 0.000 0.00 0.00 O+0 HETATM 86 N UNK 0 18.568 -10.259 0.000 0.00 0.00 N+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 86 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 CONECT 8 7 9 12 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 CONECT 12 8 13 14 CONECT 13 12 CONECT 14 12 15 CONECT 15 14 16 24 CONECT 16 15 17 CONECT 17 16 18 22 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 23 CONECT 21 20 22 CONECT 22 21 17 CONECT 23 20 CONECT 24 15 25 26 CONECT 25 24 CONECT 26 24 27 30 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 26 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 CONECT 34 33 35 45 CONECT 35 34 36 CONECT 36 35 37 44 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 44 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 39 36 CONECT 45 34 46 47 CONECT 46 45 CONECT 47 45 48 CONECT 48 47 49 52 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 CONECT 52 48 53 54 CONECT 53 52 CONECT 54 52 55 CONECT 55 54 56 61 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 CONECT 61 55 62 63 CONECT 62 61 CONECT 63 61 64 CONECT 64 63 65 72 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 CONECT 72 64 73 74 CONECT 73 72 CONECT 74 72 75 CONECT 75 74 76 83 CONECT 76 75 77 CONECT 77 76 78 82 CONECT 78 77 79 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 77 CONECT 83 75 84 85 CONECT 84 83 CONECT 85 83 CONECT 86 4 MASTER 0 0 0 0 0 0 0 0 86 0 180 0 END 3D PDB for HMDB0259743 (Val-val-tyr-pro-trp-thr-gln-arg-phe)COMPND HMDB0259743 HETATM 1 C1 UNL 1 11.969 4.134 -0.882 1.00 0.00 C HETATM 2 C2 UNL 1 13.137 3.271 -0.509 1.00 0.00 C HETATM 3 C3 UNL 1 13.868 2.815 -1.781 1.00 0.00 C HETATM 4 C4 UNL 1 12.807 2.097 0.357 1.00 0.00 C HETATM 5 N1 UNL 1 12.206 2.614 1.599 1.00 0.00 N HETATM 6 C5 UNL 1 12.002 1.038 -0.224 1.00 0.00 C HETATM 7 O1 UNL 1 12.211 -0.148 0.233 1.00 0.00 O HETATM 8 N2 UNL 1 11.020 1.159 -1.229 1.00 0.00 N HETATM 9 C6 UNL 1 10.309 -0.066 -1.694 1.00 0.00 C HETATM 10 C7 UNL 1 8.929 -0.059 -1.117 1.00 0.00 C HETATM 11 O2 UNL 1 8.520 1.000 -0.596 1.00 0.00 O HETATM 12 N3 UNL 1 8.090 -1.193 -1.131 1.00 0.00 N HETATM 13 C8 UNL 1 6.754 -1.258 -0.569 1.00 0.00 C HETATM 14 C9 UNL 1 6.763 -1.736 0.841 1.00 0.00 C HETATM 15 C10 UNL 1 7.591 -0.821 1.682 1.00 0.00 C HETATM 16 C11 UNL 1 8.932 -1.056 1.856 1.00 0.00 C HETATM 17 C12 UNL 1 9.712 -0.188 2.630 1.00 0.00 C HETATM 18 C13 UNL 1 9.094 0.897 3.203 1.00 0.00 C HETATM 19 O3 UNL 1 9.802 1.798 3.978 1.00 0.00 O HETATM 20 C14 UNL 1 7.735 1.160 3.045 1.00 0.00 C HETATM 21 C15 UNL 1 7.010 0.271 2.270 1.00 0.00 C HETATM 22 C16 UNL 1 5.736 -1.822 -1.431 1.00 0.00 C HETATM 23 O4 UNL 1 5.722 -1.315 -2.645 1.00 0.00 O HETATM 24 N4 UNL 1 4.774 -2.805 -1.225 1.00 0.00 N HETATM 25 C17 UNL 1 4.435 -3.705 -0.135 1.00 0.00 C HETATM 26 C18 UNL 1 4.550 -5.065 -0.886 1.00 0.00 C HETATM 27 C19 UNL 1 4.131 -4.727 -2.270 1.00 0.00 C HETATM 28 C20 UNL 1 3.764 -3.222 -2.234 1.00 0.00 C HETATM 29 C21 UNL 1 2.399 -3.171 -1.722 1.00 0.00 C HETATM 30 O5 UNL 1 1.596 -4.056 -2.210 1.00 0.00 O HETATM 31 N5 UNL 1 1.815 -2.305 -0.777 1.00 0.00 N HETATM 32 C22 UNL 1 0.467 -2.422 -0.375 1.00 0.00 C HETATM 33 C23 UNL 1 0.049 -2.271 1.024 1.00 0.00 C HETATM 34 C24 UNL 1 0.650 -3.212 2.004 1.00 0.00 C HETATM 35 C25 UNL 1 0.098 -4.413 2.447 1.00 0.00 C HETATM 36 N6 UNL 1 0.947 -4.970 3.303 1.00 0.00 N HETATM 37 C26 UNL 1 2.038 -4.213 3.464 1.00 0.00 C HETATM 38 C27 UNL 1 3.152 -4.399 4.265 1.00 0.00 C HETATM 39 C28 UNL 1 4.118 -3.398 4.222 1.00 0.00 C HETATM 40 C29 UNL 1 3.970 -2.286 3.424 1.00 0.00 C HETATM 41 C30 UNL 1 2.855 -2.154 2.656 1.00 0.00 C HETATM 42 C31 UNL 1 1.858 -3.108 2.650 1.00 0.00 C HETATM 43 C32 UNL 1 -0.530 -1.708 -1.263 1.00 0.00 C HETATM 44 O6 UNL 1 -0.396 -1.945 -2.507 1.00 0.00 O HETATM 45 N7 UNL 1 -1.488 -0.888 -0.736 1.00 0.00 N HETATM 46 C33 UNL 1 -2.565 -0.177 -1.414 1.00 0.00 C HETATM 47 C34 UNL 1 -3.555 0.263 -0.437 1.00 0.00 C HETATM 48 O7 UNL 1 -3.160 0.789 0.677 1.00 0.00 O HETATM 49 N8 UNL 1 -4.982 0.185 -0.544 1.00 0.00 N HETATM 50 C35 UNL 1 -5.759 0.693 0.561 1.00 0.00 C HETATM 51 C36 UNL 1 -5.735 -0.325 1.706 1.00 0.00 C HETATM 52 C37 UNL 1 -6.298 -1.654 1.401 1.00 0.00 C HETATM 53 C38 UNL 1 -7.728 -1.755 1.151 1.00 0.00 C HETATM 54 N9 UNL 1 -8.262 -2.646 0.153 1.00 0.00 N HETATM 55 O8 UNL 1 -8.589 -1.082 1.790 1.00 0.00 O HETATM 56 C39 UNL 1 -7.133 1.125 0.266 1.00 0.00 C HETATM 57 O9 UNL 1 -7.829 0.449 -0.524 1.00 0.00 O HETATM 58 N10 UNL 1 -7.662 2.277 0.868 1.00 0.00 N HETATM 59 C40 UNL 1 -8.877 2.968 0.923 1.00 0.00 C HETATM 60 C41 UNL 1 -8.956 4.387 0.578 1.00 0.00 C HETATM 61 C42 UNL 1 -8.683 4.953 -0.722 1.00 0.00 C HETATM 62 C43 UNL 1 -7.412 4.805 -1.438 1.00 0.00 C HETATM 63 N11 UNL 1 -7.055 3.464 -1.827 1.00 0.00 N HETATM 64 C44 UNL 1 -7.323 2.955 -2.964 1.00 0.00 C HETATM 65 N12 UNL 1 -6.934 1.632 -3.260 1.00 0.00 N HETATM 66 N13 UNL 1 -8.009 3.711 -3.937 1.00 0.00 N HETATM 67 C45 UNL 1 -10.121 2.205 0.547 1.00 0.00 C HETATM 68 O10 UNL 1 -10.069 1.249 -0.209 1.00 0.00 O HETATM 69 N14 UNL 1 -11.369 2.586 1.088 1.00 0.00 N HETATM 70 C46 UNL 1 -12.570 1.866 0.809 1.00 0.00 C HETATM 71 C47 UNL 1 -12.962 0.980 1.955 1.00 0.00 C HETATM 72 C48 UNL 1 -14.182 0.199 1.820 1.00 0.00 C HETATM 73 C49 UNL 1 -14.209 -0.982 1.083 1.00 0.00 C HETATM 74 C50 UNL 1 -15.339 -1.770 0.993 1.00 0.00 C HETATM 75 C51 UNL 1 -16.497 -1.385 1.656 1.00 0.00 C HETATM 76 C52 UNL 1 -16.483 -0.227 2.384 1.00 0.00 C HETATM 77 C53 UNL 1 -15.350 0.546 2.461 1.00 0.00 C HETATM 78 C54 UNL 1 -13.697 2.688 0.259 1.00 0.00 C HETATM 79 O11 UNL 1 -13.558 3.752 -0.360 1.00 0.00 O HETATM 80 O12 UNL 1 -15.014 2.236 0.462 1.00 0.00 O HETATM 81 C55 UNL 1 -1.959 1.117 -1.999 1.00 0.00 C HETATM 82 C56 UNL 1 -1.486 1.968 -0.865 1.00 0.00 C HETATM 83 O13 UNL 1 -0.956 0.792 -2.881 1.00 0.00 O HETATM 84 C57 UNL 1 10.305 -0.072 -3.200 1.00 0.00 C HETATM 85 C58 UNL 1 9.635 -1.249 -3.813 1.00 0.00 C HETATM 86 C59 UNL 1 11.743 -0.004 -3.725 1.00 0.00 C HETATM 87 H1 UNL 1 12.239 5.201 -0.611 1.00 0.00 H HETATM 88 H2 UNL 1 11.063 3.928 -0.284 1.00 0.00 H HETATM 89 H3 UNL 1 11.784 4.175 -1.983 1.00 0.00 H HETATM 90 H4 UNL 1 13.889 3.935 0.019 1.00 0.00 H HETATM 91 H5 UNL 1 14.117 1.728 -1.635 1.00 0.00 H HETATM 92 H6 UNL 1 14.808 3.362 -1.886 1.00 0.00 H HETATM 93 H7 UNL 1 13.266 2.892 -2.682 1.00 0.00 H HETATM 94 H8 UNL 1 13.835 1.675 0.647 1.00 0.00 H HETATM 95 H9 UNL 1 12.513 3.561 1.835 1.00 0.00 H HETATM 96 H10 UNL 1 11.188 2.496 1.530 1.00 0.00 H HETATM 97 H11 UNL 1 10.754 2.060 -1.681 1.00 0.00 H HETATM 98 H12 UNL 1 10.896 -0.909 -1.326 1.00 0.00 H HETATM 99 H13 UNL 1 8.493 -2.070 -1.589 1.00 0.00 H HETATM 100 H14 UNL 1 6.472 -0.139 -0.464 1.00 0.00 H HETATM 101 H15 UNL 1 7.226 -2.724 0.900 1.00 0.00 H HETATM 102 H16 UNL 1 5.739 -1.645 1.259 1.00 0.00 H HETATM 103 H17 UNL 1 9.426 -1.909 1.407 1.00 0.00 H HETATM 104 H18 UNL 1 10.753 -0.330 2.793 1.00 0.00 H HETATM 105 H19 UNL 1 10.785 1.737 4.179 1.00 0.00 H HETATM 106 H20 UNL 1 7.270 2.008 3.497 1.00 0.00 H HETATM 107 H21 UNL 1 5.958 0.444 2.127 1.00 0.00 H HETATM 108 H22 UNL 1 3.422 -3.611 0.248 1.00 0.00 H HETATM 109 H23 UNL 1 5.118 -3.713 0.710 1.00 0.00 H HETATM 110 H24 UNL 1 5.627 -5.337 -0.882 1.00 0.00 H HETATM 111 H25 UNL 1 3.934 -5.788 -0.358 1.00 0.00 H HETATM 112 H26 UNL 1 3.246 -5.314 -2.563 1.00 0.00 H HETATM 113 H27 UNL 1 4.913 -4.840 -3.038 1.00 0.00 H HETATM 114 H28 UNL 1 3.953 -2.738 -3.188 1.00 0.00 H HETATM 115 H29 UNL 1 2.422 -1.547 -0.363 1.00 0.00 H HETATM 116 H30 UNL 1 0.164 -3.535 -0.632 1.00 0.00 H HETATM 117 H31 UNL 1 -1.084 -2.399 1.094 1.00 0.00 H HETATM 118 H32 UNL 1 0.205 -1.246 1.414 1.00 0.00 H HETATM 119 H33 UNL 1 -0.860 -4.768 2.105 1.00 0.00 H HETATM 120 H34 UNL 1 0.785 -5.890 3.796 1.00 0.00 H HETATM 121 H35 UNL 1 3.300 -5.253 4.895 1.00 0.00 H HETATM 122 H36 UNL 1 4.986 -3.524 4.835 1.00 0.00 H HETATM 123 H37 UNL 1 4.732 -1.519 3.403 1.00 0.00 H HETATM 124 H38 UNL 1 2.701 -1.292 2.008 1.00 0.00 H HETATM 125 H39 UNL 1 -1.491 -0.685 0.328 1.00 0.00 H HETATM 126 H40 UNL 1 -3.009 -0.703 -2.258 1.00 0.00 H HETATM 127 H41 UNL 1 -5.404 -0.223 -1.375 1.00 0.00 H HETATM 128 H42 UNL 1 -5.174 1.557 1.017 1.00 0.00 H HETATM 129 H43 UNL 1 -6.405 0.144 2.492 1.00 0.00 H HETATM 130 H44 UNL 1 -4.740 -0.350 2.156 1.00 0.00 H HETATM 131 H45 UNL 1 -5.785 -2.157 0.527 1.00 0.00 H HETATM 132 H46 UNL 1 -6.079 -2.314 2.294 1.00 0.00 H HETATM 133 H47 UNL 1 -9.170 -3.111 0.247 1.00 0.00 H HETATM 134 H48 UNL 1 -7.677 -2.829 -0.718 1.00 0.00 H HETATM 135 H49 UNL 1 -6.885 2.810 1.490 1.00 0.00 H HETATM 136 H50 UNL 1 -9.091 2.972 2.106 1.00 0.00 H HETATM 137 H51 UNL 1 -8.290 4.933 1.335 1.00 0.00 H HETATM 138 H52 UNL 1 -9.980 4.758 0.902 1.00 0.00 H HETATM 139 H53 UNL 1 -8.812 6.103 -0.590 1.00 0.00 H HETATM 140 H54 UNL 1 -9.530 4.779 -1.479 1.00 0.00 H HETATM 141 H55 UNL 1 -6.546 5.329 -0.944 1.00 0.00 H HETATM 142 H56 UNL 1 -7.481 5.367 -2.425 1.00 0.00 H HETATM 143 H57 UNL 1 -7.678 0.903 -3.425 1.00 0.00 H HETATM 144 H58 UNL 1 -5.955 1.320 -3.330 1.00 0.00 H HETATM 145 H59 UNL 1 -7.489 4.241 -4.690 1.00 0.00 H HETATM 146 H60 UNL 1 -9.045 3.789 -3.973 1.00 0.00 H HETATM 147 H61 UNL 1 -11.411 3.415 1.711 1.00 0.00 H HETATM 148 H62 UNL 1 -12.325 1.151 -0.040 1.00 0.00 H HETATM 149 H63 UNL 1 -13.007 1.643 2.857 1.00 0.00 H HETATM 150 H64 UNL 1 -12.123 0.227 2.091 1.00 0.00 H HETATM 151 H65 UNL 1 -13.326 -1.338 0.536 1.00 0.00 H HETATM 152 H66 UNL 1 -15.327 -2.683 0.405 1.00 0.00 H HETATM 153 H67 UNL 1 -17.392 -2.018 1.581 1.00 0.00 H HETATM 154 H68 UNL 1 -17.418 0.046 2.899 1.00 0.00 H HETATM 155 H69 UNL 1 -15.417 1.451 3.051 1.00 0.00 H HETATM 156 H70 UNL 1 -15.743 2.878 0.803 1.00 0.00 H HETATM 157 H71 UNL 1 -2.810 1.583 -2.553 1.00 0.00 H HETATM 158 H72 UNL 1 -0.757 2.710 -1.265 1.00 0.00 H HETATM 159 H73 UNL 1 -1.038 1.406 -0.033 1.00 0.00 H HETATM 160 H74 UNL 1 -2.351 2.589 -0.508 1.00 0.00 H HETATM 161 H75 UNL 1 -1.012 1.378 -3.691 1.00 0.00 H HETATM 162 H76 UNL 1 9.820 0.884 -3.534 1.00 0.00 H HETATM 163 H77 UNL 1 9.945 -1.296 -4.898 1.00 0.00 H HETATM 164 H78 UNL 1 10.010 -2.198 -3.390 1.00 0.00 H HETATM 165 H79 UNL 1 8.528 -1.231 -3.795 1.00 0.00 H HETATM 166 H80 UNL 1 11.960 -0.926 -4.283 1.00 0.00 H HETATM 167 H81 UNL 1 11.886 0.858 -4.401 1.00 0.00 H HETATM 168 H82 UNL 1 12.459 0.022 -2.886 1.00 0.00 H CONECT 1 2 87 88 89 CONECT 2 3 4 90 CONECT 3 91 92 93 CONECT 4 5 6 94 CONECT 5 95 96 CONECT 6 7 7 8 CONECT 8 9 97 CONECT 9 10 84 98 CONECT 10 11 11 12 CONECT 12 13 99 CONECT 13 14 22 100 CONECT 14 15 101 102 CONECT 15 16 16 21 CONECT 16 17 103 CONECT 17 18 18 104 CONECT 18 19 20 CONECT 19 105 CONECT 20 21 21 106 CONECT 21 107 CONECT 22 23 23 24 CONECT 24 25 28 CONECT 25 26 108 109 CONECT 26 27 110 111 CONECT 27 28 112 113 CONECT 28 29 114 CONECT 29 30 30 31 CONECT 31 32 115 CONECT 32 33 43 116 CONECT 33 34 117 118 CONECT 34 35 35 42 CONECT 35 36 119 CONECT 36 37 120 CONECT 37 38 38 42 CONECT 38 39 121 CONECT 39 40 40 122 CONECT 40 41 123 CONECT 41 42 42 124 CONECT 43 44 44 45 CONECT 45 46 125 CONECT 46 47 81 126 CONECT 47 48 48 49 CONECT 49 50 127 CONECT 50 51 56 128 CONECT 51 52 129 130 CONECT 52 53 131 132 CONECT 53 54 55 55 CONECT 54 133 134 CONECT 56 57 57 58 CONECT 58 59 135 CONECT 59 60 67 136 CONECT 60 61 137 138 CONECT 61 62 139 140 CONECT 62 63 141 142 CONECT 63 64 64 CONECT 64 65 66 CONECT 65 143 144 CONECT 66 145 146 CONECT 67 68 68 69 CONECT 69 70 147 CONECT 70 71 78 148 CONECT 71 72 149 150 CONECT 72 73 73 77 CONECT 73 74 151 CONECT 74 75 75 152 CONECT 75 76 153 CONECT 76 77 77 154 CONECT 77 155 CONECT 78 79 79 80 CONECT 80 156 CONECT 81 82 83 157 CONECT 82 158 159 160 CONECT 83 161 CONECT 84 85 86 162 CONECT 85 163 164 165 CONECT 86 166 167 168 END SMILES for HMDB0259743 (Val-val-tyr-pro-trp-thr-gln-arg-phe)CC(C)C(N)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NC(C(C)O)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(O)=O INCHI for HMDB0259743 (Val-val-tyr-pro-trp-thr-gln-arg-phe)InChI=1S/C59H82N14O13/c1-31(2)47(61)54(81)71-48(32(3)4)55(82)69-43(27-35-19-21-37(75)22-20-35)57(84)73-26-12-18-45(73)53(80)68-42(29-36-30-65-39-16-10-9-15-38(36)39)52(79)72-49(33(5)74)56(83)67-41(23-24-46(60)76)51(78)66-40(17-11-25-64-59(62)63)50(77)70-44(58(85)86)28-34-13-7-6-8-14-34/h6-10,13-16,19-22,30-33,40-45,47-49,65,74-75H,11-12,17-18,23-29,61H2,1-5H3,(H2,60,76)(H,66,78)(H,67,83)(H,68,80)(H,69,82)(H,70,77)(H,71,81)(H,72,79)(H,85,86)(H4,62,63,64) 3D Structure for HMDB0259743 (Val-val-tyr-pro-trp-thr-gln-arg-phe) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H82N14O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1195.39 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1194.618578756 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-{2-[2-(2-{2-[(1-{2-[2-(2-amino-3-methylbutanamido)-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidin-2-yl)formamido]-3-(1H-indol-3-yl)propanamido}-3-hydroxybutanamido)-4-carbamoylbutanamido]-5-[(diaminomethylidene)amino]pentanamido}-3-phenylpropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-{2-[2-(2-{2-[(1-{2-[2-(2-amino-3-methylbutanamido)-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidin-2-yl)formamido]-3-(1H-indol-3-yl)propanamido}-3-hydroxybutanamido)-4-carbamoylbutanamido]-5-[(diaminomethylidene)amino]pentanamido}-3-phenylpropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C(N)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NC(C(C)O)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H82N14O13/c1-31(2)47(61)54(81)71-48(32(3)4)55(82)69-43(27-35-19-21-37(75)22-20-35)57(84)73-26-12-18-45(73)53(80)68-42(29-36-30-65-39-16-10-9-15-38(36)39)52(79)72-49(33(5)74)56(83)67-41(23-24-46(60)76)51(78)66-40(17-11-25-64-59(62)63)50(77)70-44(58(85)86)28-34-13-7-6-8-14-34/h6-10,13-16,19-22,30-33,40-45,47-49,65,74-75H,11-12,17-18,23-29,61H2,1-5H3,(H2,60,76)(H,66,78)(H,67,83)(H,68,80)(H,69,82)(H,70,77)(H,71,81)(H,72,79)(H,85,86)(H4,62,63,64) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FFBBHLKDMHCFTH-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligopeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NMR Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations |
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| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 16468875 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 17977743 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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