Showing metabocard for Savoury taste-enhancing peptide (HMDB0303439)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-24 01:54:24 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-24 01:54:25 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0303439 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Savoury taste-enhancing peptide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp, also known as b-D-gal-(1->4)-b-D-glcnac-(1->3)-[b-D-gal-(1->4)-b-D-glcnac-(1->6)]-b-D-gal-(1->4)-b-D-glcnac-(1->3)-b-D-gal, belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Based on a literature review very few articles have been published on beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0303439 (Savoury taste-enhancing peptide)Mrv1533007141517472D 122128 0 0 1 0 999 V2000 -3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.5749 -8.6625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2868 -14.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0013 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.7171 -10.3125 0.0000 C 0 0 2 0 0 0 0 0 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-10.0026 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 4 0 0 0 12 2 1 4 0 0 0 13 3 1 4 0 0 0 14 4 1 6 0 0 0 15 5 1 1 0 0 0 16 6 1 1 0 0 0 17 7 1 6 0 0 0 18 8 1 6 0 0 0 19 9 1 6 0 0 0 20 10 1 1 0 0 0 24 14 1 0 0 0 0 25 15 1 0 0 0 0 26 16 1 0 0 0 0 27 20 1 0 0 0 0 28 21 1 0 0 0 0 29 23 1 0 0 0 0 30 22 1 0 0 0 0 31 24 1 0 0 0 0 32 25 1 0 0 0 0 33 31 1 0 0 0 0 34 32 1 0 0 0 0 37 17 1 0 0 0 0 37 28 1 0 0 0 0 38 18 1 0 0 0 0 38 29 1 0 0 0 0 39 19 1 0 0 0 0 39 30 1 0 0 0 0 40 26 1 0 0 0 0 40 35 1 0 0 0 0 41 27 1 0 0 0 0 41 36 1 0 0 0 0 42 35 1 0 0 0 0 43 21 1 0 0 0 0 44 22 1 0 0 0 0 45 23 1 0 0 0 0 46 33 1 0 0 0 0 47 34 1 0 0 0 0 48 36 1 0 0 0 0 49 11 2 0 0 0 0 21 49 1 1 0 0 0 50 12 2 0 0 0 0 22 50 1 1 0 0 0 51 13 2 0 0 0 0 23 51 1 1 0 0 0 52 4 1 0 0 0 0 53 5 1 0 0 0 0 54 6 1 0 0 0 0 55 7 1 0 0 0 0 56 8 1 0 0 0 0 57 9 1 0 0 0 0 58 11 1 0 0 0 0 59 12 1 0 0 0 0 60 13 1 0 0 0 0 24 61 1 6 0 0 0 25 62 1 1 0 0 0 26 63 1 1 0 0 0 27 64 1 1 0 0 0 28 65 1 6 0 0 0 29 66 1 6 0 0 0 30 67 1 6 0 0 0 31 68 1 6 0 0 0 32 69 1 1 0 0 0 33 70 1 6 0 0 0 34 71 1 1 0 0 0 35 72 1 6 0 0 0 36 73 1 6 0 0 0 42 74 1 1 0 0 0 75 10 1 0 0 0 0 43 75 1 6 0 0 0 76 16 1 0 0 0 0 76 42 1 0 0 0 0 77 14 1 0 0 0 0 77 46 1 0 0 0 0 78 15 1 0 0 0 0 78 47 1 0 0 0 0 79 17 1 0 0 0 0 79 43 1 0 0 0 0 80 19 1 0 0 0 0 80 44 1 0 0 0 0 81 18 1 0 0 0 0 81 45 1 0 0 0 0 82 20 1 0 0 0 0 82 48 1 0 0 0 0 37 83 1 6 0 0 0 46 83 1 6 0 0 0 38 84 1 6 0 0 0 47 84 1 1 0 0 0 39 85 1 6 0 0 0 48 85 1 1 0 0 0 40 86 1 6 0 0 0 44 86 1 6 0 0 0 41 87 1 6 0 0 0 45 87 1 6 0 0 0 14 88 1 1 0 0 0 15 89 1 6 0 0 0 16 90 1 6 0 0 0 17 91 1 1 0 0 0 18 92 1 1 0 0 0 19 93 1 1 0 0 0 20 94 1 6 0 0 0 21 95 1 6 0 0 0 22 96 1 6 0 0 0 23 97 1 6 0 0 0 24 98 1 1 0 0 0 25 99 1 6 0 0 0 26100 1 6 0 0 0 27101 1 6 0 0 0 28102 1 1 0 0 0 29103 1 1 0 0 0 30104 1 1 0 0 0 31105 1 1 0 0 0 32106 1 6 0 0 0 33107 1 6 0 0 0 34108 1 1 0 0 0 35109 1 1 0 0 0 36110 1 1 0 0 0 37111 1 6 0 0 0 38112 1 6 0 0 0 39113 1 6 0 0 0 40114 1 6 0 0 0 41115 1 6 0 0 0 42116 1 6 0 0 0 43117 1 1 0 0 0 44118 1 1 0 0 0 45119 1 1 0 0 0 46120 1 1 0 0 0 47121 1 6 0 0 0 48122 1 6 0 0 0 M END 3D MOL for HMDB0303439 (Savoury taste-enhancing peptide)HMDB0303439
RDKit 3D
Savoury taste-enhancing peptide
168174 0 0 0 0 0 0 0 0999 V2000
-0.6623 -0.8445 -5.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5740 0.4460 -4.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0960 1.4813 -5.2720 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0593 0.6369 -3.4256 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7670 -0.2881 -2.5776 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5317 0.1392 -1.1568 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2094 -0.1594 -0.8288 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5334 0.9458 -0.5047 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0897 0.9550 0.9013 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5175 -0.2846 1.3246 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1314 2.0353 0.9480 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5111 2.4482 2.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3147 2.6658 3.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4652 3.1048 4.3386 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1128 2.1035 5.2457 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0955 2.3449 5.8511 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5655 1.2062 6.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3457 2.5189 5.1829 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0674 1.7475 4.2809 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0781 2.4930 3.7517 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2029 2.7191 4.4651 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8943 3.5640 5.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8150 1.4164 4.9182 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.5281 0.4270 4.7516 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8633 -0.3365 3.6037 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7591 4.2558 4.5630 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3630 4.7767 3.4438 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7536 4.3883 4.5592 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2750 5.0878 5.6968 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2792 6.3879 5.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8064 7.1799 6.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7934 7.0843 4.5831 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.1070 -5.5872 1.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.5125 -0.3123 -0.3699 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6552 1.0952 -1.4981 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6650 2.3925 -2.0566 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3108 -0.4518 -0.2083 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3791 -1.1894 -0.6141 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1184 -2.6847 -0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3218 -3.2659 -1.1263 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1115 -0.6744 -1.8267 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1650 0.1625 -1.4570 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4008 -0.3909 -1.7697 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1037 0.4014 -2.7026 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.7006 0.1271 -4.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3621 1.3050 -4.2402 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2755 -0.6232 -0.5796 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3385 -1.9900 -0.2229 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2405 -0.0931 -2.8839 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.6881 -1.7032 -4.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2676 -1.0287 -5.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0470 1.3244 -5.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2780 1.3228 1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8291 -0.8133 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6537 2.9568 0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1528 1.6816 2.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0444 3.4218 2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5542 3.2526 4.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0815 3.2019 6.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4941 1.4738 7.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5905 0.2370 6.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2737 1.6622 8.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8180 2.3000 3.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3677 1.5320 3.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0064 3.2342 3.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8385 3.7367 6.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2257 3.0354 6.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8293 5.0686 4.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9705 5.0285 3.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8913 7.4030 6.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6134 6.7219 7.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2952 8.1846 6.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3957 7.4342 3.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7639 1.1616 -1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.2471 -4.2070 -1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.3759 -4.6719 -5.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9943 -3.1474 -5.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.1281 -2.6174 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5683 -6.5663 1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8611 -5.1608 2.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1525 -5.7833 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4665 -5.7608 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0798 -1.1540 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1918 -0.4598 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5618 0.3967 -2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
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30 31 1 0
19 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
35 36 2 3
36 37 1 0
36 38 1 0
11 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
43 46 1 0
46 47 1 0
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48 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
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52 55 1 0
55 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
47 60 1 0
60 61 1 0
61 62 2 3
62 63 1 0
62 64 1 0
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40 67 1 0
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70 71 1 0
71 72 1 0
70 73 1 0
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74 75 1 0
75 76 1 0
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77 78 1 0
78 79 1 0
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80 81 1 0
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82 83 1 0
82 84 1 0
84 85 1 0
73 86 1 0
86 87 1 0
86 5 1 0
67 8 1 0
84 75 1 0
34 14 1 0
65 42 1 0
30 21 1 0
58 49 1 0
1 88 1 0
1 89 1 0
1 90 1 0
3 91 1 0
5 92 1 1
6 93 1 6
8 94 1 1
9 95 1 1
10 96 1 0
11 97 1 6
12 98 1 0
12 99 1 0
14100 1 1
16101 1 1
17102 1 0
17103 1 0
18104 1 0
19105 1 6
21106 1 6
23107 1 6
24108 1 0
24109 1 0
25110 1 0
26111 1 6
27112 1 0
28113 1 1
29114 1 0
30115 1 1
31116 1 0
32117 1 1
33118 1 0
34119 1 6
37120 1 0
37121 1 0
37122 1 0
38123 1 0
40124 1 6
42125 1 6
43126 1 1
44127 1 0
44128 1 0
45129 1 0
47130 1 1
49131 1 1
50132 1 1
51133 1 0
52134 1 6
53135 1 0
53136 1 0
54137 1 0
56138 1 1
57139 1 0
58140 1 1
59141 1 0
60142 1 1
63143 1 0
63144 1 0
63145 1 0
64146 1 0
65147 1 1
66148 1 0
67149 1 6
68150 1 0
70151 1 1
71152 1 0
71153 1 0
72154 1 0
73155 1 6
75156 1 6
77157 1 6
78158 1 0
78159 1 0
79160 1 0
80161 1 1
81162 1 0
82163 1 1
83164 1 0
84165 1 1
85166 1 0
86167 1 6
87168 1 0
M END
3D SDF for HMDB0303439 (Savoury taste-enhancing peptide)
Mrv1533007141517472D
122128 0 0 1 0 999 V2000
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-7.8592 -10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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28102 1 1 0 0 0
29103 1 1 0 0 0
30104 1 1 0 0 0
31105 1 1 0 0 0
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36110 1 1 0 0 0
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38112 1 6 0 0 0
39113 1 6 0 0 0
40114 1 6 0 0 0
41115 1 6 0 0 0
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43117 1 1 0 0 0
44118 1 1 0 0 0
45119 1 1 0 0 0
46120 1 1 0 0 0
47121 1 6 0 0 0
48122 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0303439
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@@]1(O)O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O[C@]3([H])O[C@]([H])(CO[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O[C@]5([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]5([H])O)[C@]([H])(O)[C@@]4([H])N=C(C)O)[C@]([H])(O)[C@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O[C@]5([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]5([H])O)[C@]([H])(O)[C@@]4([H])N=C(C)O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C48H81N3O36/c1-11(58)49-21-28(65)37(83-46-33(70)31(68)24(61)14(4-52)77-46)17(7-55)79-43(21)75-10-20-27(64)41(87-45-23(51-13(3)60)29(66)38(18(8-56)81-45)84-47-34(71)32(69)25(62)15(5-53)78-47)36(73)48(82-20)85-39-19(9-57)80-44(22(30(39)67)50-12(2)59)86-40-26(63)16(6-54)76-42(74)35(40)72/h14-48,52-57,61-74H,4-10H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-,40+,41+,42-,43-,44+,45+,46+,47+,48+/m1/s1
> <INCHI_KEY>
AMUWCSYEQMOUGI-BLWYTRGFSA-N
> <FORMULA>
C48H81N3O36
> <MOLECULAR_WEIGHT>
1276.161
> <EXACT_MASS>
1275.45997594
> <JCHEM_ACCEPTOR_COUNT>
39
> <JCHEM_ATOM_COUNT>
168
> <JCHEM_AVERAGE_POLARIZABILITY>
122.05856063785218
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
23
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2R,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-4-{[(2S,3R,4R,5S,6R)-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6S)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)-6-{[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-3-yl]oxy}oxan-2-yl]methoxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]ethanimidic acid
> <ALOGPS_LOGP>
-2.27
> <JCHEM_LOGP>
-11.962846291999996
> <ALOGPS_LOGS>
-0.63
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
5.46536586081262
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9878683756423285
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9476933419127684
> <JCHEM_POLAR_SURFACE_AREA>
622.3600000000004
> <JCHEM_REFRACTIVITY>
265.27220000000017
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.99e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-4-{[(2S,3R,4R,5S,6R)-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6S)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)-6-{[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-3-yl]oxy}oxan-2-yl]methoxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]ethanimidic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0303439 (Savoury taste-enhancing peptide)HMDB0303439
RDKit 3D
Savoury taste-enhancing peptide
168174 0 0 0 0 0 0 0 0999 V2000
-0.6623 -0.8445 -5.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5740 0.4460 -4.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0960 1.4813 -5.2720 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0593 0.6369 -3.4256 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7670 -0.2881 -2.5776 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5317 0.1392 -1.1568 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2094 -0.1594 -0.8288 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5334 0.9458 -0.5047 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0897 0.9550 0.9013 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5175 -0.2846 1.3246 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1314 2.0353 0.9480 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5111 2.4482 2.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3147 2.6658 3.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4652 3.1048 4.3386 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1128 2.1035 5.2457 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0955 2.3449 5.8511 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5655 1.2062 6.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4184 1.0205 7.6918 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3457 2.5189 5.1829 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0674 1.7475 4.2809 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0781 2.4930 3.7517 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2029 2.7191 4.4651 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8943 3.5640 5.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3427 4.7964 5.3106 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8280 1.6708 5.8238 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8141 0.5071 5.5433 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5562 0.7870 6.8893 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3630 4.7767 3.4438 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.0752 -2.6090 -0.3696 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.1070 -5.5872 1.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.4936 -1.2649 -0.1742 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.6552 1.0952 -1.4981 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6650 2.3925 -2.0566 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3108 -0.4518 -0.2083 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3791 -1.1894 -0.6141 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.3218 -3.2659 -1.1263 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1115 -0.6744 -1.8267 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.4008 -0.3909 -1.7697 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1037 0.4014 -2.7026 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0450 -0.4525 -3.2674 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7006 0.1271 -4.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3621 1.3050 -4.2402 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0926 -0.7513 -2.2329 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3179 -0.2207 -2.6607 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7201 -0.2191 -0.8668 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9366 1.1284 -0.7168 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2755 -0.6232 -0.5796 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3385 -1.9900 -0.2229 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2405 -0.0931 -2.8839 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4584 -0.6657 -4.1421 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6881 -1.7032 -4.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4787 -0.8573 -6.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2676 -1.0287 -5.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0470 1.3244 -5.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4208 -1.2981 -2.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7274 1.2428 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0816 1.8950 -0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2780 1.3228 1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8291 -0.8133 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6537 2.9568 0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1528 1.6816 2.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0444 3.4218 2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5542 3.2526 4.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0815 3.2019 6.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4941 1.4738 7.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5905 0.2370 6.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2737 1.6622 8.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8180 2.3000 3.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3677 1.5320 3.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0064 3.2342 3.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8385 3.7367 6.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2257 3.0354 6.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8293 5.0686 4.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2727 0.8627 4.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4869 0.9329 5.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2839 -0.5223 5.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9904 0.0151 7.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8096 -0.1255 5.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6047 0.0566 3.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1128 4.8603 5.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6242 4.9842 2.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9705 5.0285 3.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8913 7.4030 6.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6134 6.7219 7.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2952 8.1846 6.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3957 7.4342 3.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7639 1.1616 -1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7455 -0.3406 -1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6818 -3.1286 -1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9517 -1.9336 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6060 -3.6129 -3.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2471 -4.2070 -1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8244 -4.6874 -2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0993 -4.8349 -4.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3759 -4.6719 -5.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9943 -3.1474 -5.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9441 -1.0447 -5.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.7968 -0.7999 -4.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9594 -1.8483 -1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.3762 -5.2344 -1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1281 -2.6174 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5683 -6.5663 1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8611 -5.1608 2.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1525 -5.7833 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4665 -5.7608 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0798 -1.1540 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1918 -0.4598 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5618 0.3967 -2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3969 2.3211 -3.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1384 -1.0975 0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2468 -2.9637 -1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9615 -3.1099 0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2027 -4.0891 -1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2815 -1.3927 -2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4723 -1.3825 -3.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4430 -0.6371 -4.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9892 0.2723 -5.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4224 1.8929 -5.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.8606 1.6453 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4741 -2.1905 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4368 1.0099 -2.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3850 -0.5794 -4.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 3
4 5 1 0
5 6 1 0
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7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
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16 17 1 0
17 18 1 0
16 19 1 0
19 20 1 0
20 21 1 0
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26 28 1 0
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35 36 2 3
36 37 1 0
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61 62 2 3
62 63 1 0
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1 90 1 0
3 91 1 0
5 92 1 1
6 93 1 6
8 94 1 1
9 95 1 1
10 96 1 0
11 97 1 6
12 98 1 0
12 99 1 0
14100 1 1
16101 1 1
17102 1 0
17103 1 0
18104 1 0
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21106 1 6
23107 1 6
24108 1 0
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25110 1 0
26111 1 6
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28113 1 1
29114 1 0
30115 1 1
31116 1 0
32117 1 1
33118 1 0
34119 1 6
37120 1 0
37121 1 0
37122 1 0
38123 1 0
40124 1 6
42125 1 6
43126 1 1
44127 1 0
44128 1 0
45129 1 0
47130 1 1
49131 1 1
50132 1 1
51133 1 0
52134 1 6
53135 1 0
53136 1 0
54137 1 0
56138 1 1
57139 1 0
58140 1 1
59141 1 0
60142 1 1
63143 1 0
63144 1 0
63145 1 0
64146 1 0
65147 1 1
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67149 1 6
68150 1 0
70151 1 1
71152 1 0
71153 1 0
72154 1 0
73155 1 6
75156 1 6
77157 1 6
78158 1 0
78159 1 0
79160 1 0
80161 1 1
81162 1 0
82163 1 1
83164 1 0
84165 1 1
85166 1 0
86167 1 6
87168 1 0
M END
PDB for HMDB0303439 (Savoury taste-enhancing peptide)HEADER PROTEIN 14-JUL-15 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 14-JUL-15 0 HETATM 1 C UNK 0 -6.668 -16.170 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.668 -20.790 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -21.339 -12.320 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -9.336 -6.930 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -25.340 -14.630 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.668 -28.490 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -9.336 -10.010 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -20.005 -20.790 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -14.670 -23.870 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -12.003 -16.170 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -8.002 -16.940 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -8.002 -21.560 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -21.339 -13.860 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -8.002 -7.700 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -25.340 -16.170 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -8.002 -27.720 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -9.336 -11.550 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -20.005 -19.250 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -13.337 -23.100 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -13.337 -16.940 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -9.336 -14.630 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -10.669 -21.560 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -20.005 -16.170 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -26.674 -16.940 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -8.002 -26.180 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -14.670 -16.170 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -8.002 -13.860 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -21.339 -16.940 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -12.003 -20.790 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -26.674 -18.480 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -25.340 -19.250 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -10.669 -26.180 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -16.004 -18.480 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -8.002 -12.320 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -21.339 -18.480 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -13.337 -21.560 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -9.336 -25.410 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -16.004 -16.940 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -10.669 -27.720 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -10.669 -13.860 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -10.669 -23.100 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -18.672 -16.940 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -6.668 -10.010 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -24.006 -18.480 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -14.670 -19.250 0.000 0.00 0.00 C+0 HETATM 49 N UNK 0 -9.336 -16.170 0.000 0.00 0.00 N+0 HETATM 50 N UNK 0 -9.336 -20.790 0.000 0.00 0.00 N+0 HETATM 51 N UNK 0 -20.005 -14.630 0.000 0.00 0.00 N+0 HETATM 52 O UNK 0 -9.336 -5.390 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 -26.674 -13.860 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -6.668 -30.030 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -10.669 -9.240 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 -21.339 -21.560 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 -14.670 -25.410 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -8.002 -18.480 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -8.002 -23.100 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 -22.673 -14.630 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -28.007 -16.170 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -6.668 -25.410 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -14.670 -14.630 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -6.668 -14.630 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -22.673 -16.170 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -12.003 -19.250 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 -4.001 -6.930 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -28.007 -19.250 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 -4.001 -10.010 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 -25.340 -20.790 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 -12.003 -25.410 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 -17.338 -19.250 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 -12.003 -28.490 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 -12.003 -14.630 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 -9.336 -28.490 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 -8.002 -9.240 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 -24.006 -16.940 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 -10.669 -12.320 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 -12.003 -23.870 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 -18.672 -18.480 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 -13.337 -18.480 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -6.668 -11.550 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 -22.673 -19.250 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 -14.670 -20.790 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 -9.336 -23.870 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 -17.338 -16.170 0.000 0.00 0.00 O+0 HETATM 88 H UNK 0 -8.002 -6.160 0.000 0.00 0.00 H+0 HETATM 89 H UNK 0 -26.674 -15.400 0.000 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.668 -26.950 0.000 0.00 0.00 H+0 HETATM 91 H UNK 0 -8.002 -10.780 0.000 0.00 0.00 H+0 HETATM 92 H UNK 0 -21.339 -20.020 0.000 0.00 0.00 H+0 HETATM 93 H UNK 0 -14.670 -22.330 0.000 0.00 0.00 H+0 HETATM 94 H UNK 0 -13.337 -15.400 0.000 0.00 0.00 H+0 HETATM 95 H UNK 0 -8.002 -15.400 0.000 0.00 0.00 H+0 HETATM 96 H UNK 0 -10.669 -20.020 0.000 0.00 0.00 H+0 HETATM 97 H UNK 0 -21.339 -15.400 0.000 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.335 -6.160 0.000 0.00 0.00 H+0 HETATM 99 H UNK 0 -28.007 -17.710 0.000 0.00 0.00 H+0 HETATM 100 H UNK 0 -8.002 -24.640 0.000 0.00 0.00 H+0 HETATM 101 H UNK 0 -16.004 -15.400 0.000 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.668 -13.090 0.000 0.00 0.00 H+0 HETATM 103 H UNK 0 -22.673 -17.710 0.000 0.00 0.00 H+0 HETATM 104 H UNK 0 -13.337 -20.020 0.000 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.001 -8.470 0.000 0.00 0.00 H+0 HETATM 106 H UNK 0 -26.674 -20.020 0.000 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.668 -8.470 0.000 0.00 0.00 H+0 HETATM 108 H UNK 0 -25.340 -17.710 0.000 0.00 0.00 H+0 HETATM 109 H UNK 0 -10.669 -24.640 0.000 0.00 0.00 H+0 HETATM 110 H UNK 0 -17.338 -17.710 0.000 0.00 0.00 H+0 HETATM 111 H UNK 0 -9.336 -13.090 0.000 0.00 0.00 H+0 HETATM 112 H UNK 0 -20.005 -17.710 0.000 0.00 0.00 H+0 HETATM 113 H UNK 0 -12.003 -22.330 0.000 0.00 0.00 H+0 HETATM 114 H UNK 0 -9.336 -26.950 0.000 0.00 0.00 H+0 HETATM 115 H UNK 0 -14.670 -17.710 0.000 0.00 0.00 H+0 HETATM 116 H UNK 0 -12.003 -26.950 0.000 0.00 0.00 H+0 HETATM 117 H UNK 0 -10.669 -15.400 0.000 0.00 0.00 H+0 HETATM 118 H UNK 0 -9.336 -22.330 0.000 0.00 0.00 H+0 HETATM 119 H UNK 0 -18.672 -15.400 0.000 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.335 -10.780 0.000 0.00 0.00 H+0 HETATM 121 H UNK 0 -24.006 -20.020 0.000 0.00 0.00 H+0 HETATM 122 H UNK 0 -16.004 -20.020 0.000 0.00 0.00 H+0 CONECT 1 11 CONECT 2 12 CONECT 3 13 CONECT 4 14 52 CONECT 5 15 53 CONECT 6 16 54 CONECT 7 17 55 CONECT 8 18 56 CONECT 9 19 57 CONECT 10 20 75 CONECT 11 1 49 58 CONECT 12 2 50 59 CONECT 13 3 51 60 CONECT 14 4 24 77 88 CONECT 15 5 25 78 89 CONECT 16 6 26 76 90 CONECT 17 7 37 79 91 CONECT 18 8 38 81 92 CONECT 19 9 39 80 93 CONECT 20 10 27 82 94 CONECT 21 28 43 49 95 CONECT 22 30 44 50 96 CONECT 23 29 45 51 97 CONECT 24 14 31 61 98 CONECT 25 15 32 62 99 CONECT 26 16 40 63 100 CONECT 27 20 41 64 101 CONECT 28 21 37 65 102 CONECT 29 23 38 66 103 CONECT 30 22 39 67 104 CONECT 31 24 33 68 105 CONECT 32 25 34 69 106 CONECT 33 31 46 70 107 CONECT 34 32 47 71 108 CONECT 35 40 42 72 109 CONECT 36 41 48 73 110 CONECT 37 17 28 83 111 CONECT 38 18 29 84 112 CONECT 39 19 30 85 113 CONECT 40 26 35 86 114 CONECT 41 27 36 87 115 CONECT 42 35 74 76 116 CONECT 43 21 75 79 117 CONECT 44 22 80 86 118 CONECT 45 23 81 87 119 CONECT 46 33 77 83 120 CONECT 47 34 78 84 121 CONECT 48 36 82 85 122 CONECT 49 11 21 CONECT 50 12 22 CONECT 51 13 23 CONECT 52 4 CONECT 53 5 CONECT 54 6 CONECT 55 7 CONECT 56 8 CONECT 57 9 CONECT 58 11 CONECT 59 12 CONECT 60 13 CONECT 61 24 CONECT 62 25 CONECT 63 26 CONECT 64 27 CONECT 65 28 CONECT 66 29 CONECT 67 30 CONECT 68 31 CONECT 69 32 CONECT 70 33 CONECT 71 34 CONECT 72 35 CONECT 73 36 CONECT 74 42 CONECT 75 10 43 CONECT 76 16 42 CONECT 77 14 46 CONECT 78 15 47 CONECT 79 17 43 CONECT 80 19 44 CONECT 81 18 45 CONECT 82 20 48 CONECT 83 37 46 CONECT 84 38 47 CONECT 85 39 48 CONECT 86 40 44 CONECT 87 41 45 CONECT 88 14 CONECT 89 15 CONECT 90 16 CONECT 91 17 CONECT 92 18 CONECT 93 19 CONECT 94 20 CONECT 95 21 CONECT 96 22 CONECT 97 23 CONECT 98 24 CONECT 99 25 CONECT 100 26 CONECT 101 27 CONECT 102 28 CONECT 103 29 CONECT 104 30 CONECT 105 31 CONECT 106 32 CONECT 107 33 CONECT 108 34 CONECT 109 35 CONECT 110 36 CONECT 111 37 CONECT 112 38 CONECT 113 39 CONECT 114 40 CONECT 115 41 CONECT 116 42 CONECT 117 43 CONECT 118 44 CONECT 119 45 CONECT 120 46 CONECT 121 47 CONECT 122 48 MASTER 0 0 0 0 0 0 0 0 122 0 256 0 END 3D PDB for HMDB0303439 (Savoury taste-enhancing peptide)COMPND HMDB0303439 HETATM 1 C1 UNL 1 -0.662 -0.844 -5.270 1.00 0.00 C HETATM 2 C2 UNL 1 -0.574 0.446 -4.573 1.00 0.00 C HETATM 3 O1 UNL 1 0.096 1.481 -5.272 1.00 0.00 O HETATM 4 N1 UNL 1 -1.059 0.637 -3.426 1.00 0.00 N HETATM 5 C3 UNL 1 -1.767 -0.288 -2.578 1.00 0.00 C HETATM 6 C4 UNL 1 -1.532 0.139 -1.157 1.00 0.00 C HETATM 7 O2 UNL 1 -0.209 -0.159 -0.829 1.00 0.00 O HETATM 8 C5 UNL 1 0.533 0.946 -0.505 1.00 0.00 C HETATM 9 C6 UNL 1 1.090 0.955 0.901 1.00 0.00 C HETATM 10 O3 UNL 1 1.518 -0.285 1.325 1.00 0.00 O HETATM 11 C7 UNL 1 2.131 2.035 0.948 1.00 0.00 C HETATM 12 C8 UNL 1 2.511 2.448 2.359 1.00 0.00 C HETATM 13 O4 UNL 1 1.315 2.666 3.026 1.00 0.00 O HETATM 14 C9 UNL 1 1.465 3.105 4.339 1.00 0.00 C HETATM 15 O5 UNL 1 1.113 2.104 5.246 1.00 0.00 O HETATM 16 C10 UNL 1 -0.096 2.345 5.851 1.00 0.00 C HETATM 17 C11 UNL 1 -0.566 1.206 6.691 1.00 0.00 C HETATM 18 O6 UNL 1 0.418 1.021 7.692 1.00 0.00 O HETATM 19 C12 UNL 1 -1.053 2.771 4.764 1.00 0.00 C HETATM 20 O7 UNL 1 -2.346 2.519 5.183 1.00 0.00 O HETATM 21 C13 UNL 1 -3.067 1.747 4.281 1.00 0.00 C HETATM 22 O8 UNL 1 -4.078 2.493 3.752 1.00 0.00 O HETATM 23 C14 UNL 1 -5.203 2.719 4.465 1.00 0.00 C HETATM 24 C15 UNL 1 -4.894 3.564 5.680 1.00 0.00 C HETATM 25 O9 UNL 1 -4.343 4.796 5.311 1.00 0.00 O HETATM 26 C16 UNL 1 -5.815 1.416 4.918 1.00 0.00 C HETATM 27 O10 UNL 1 -6.828 1.671 5.824 1.00 0.00 O HETATM 28 C17 UNL 1 -4.814 0.507 5.543 1.00 0.00 C HETATM 29 O11 UNL 1 -4.556 0.787 6.889 1.00 0.00 O HETATM 30 C18 UNL 1 -3.528 0.427 4.752 1.00 0.00 C HETATM 31 O12 UNL 1 -3.863 -0.336 3.604 1.00 0.00 O HETATM 32 C19 UNL 1 -0.759 4.256 4.563 1.00 0.00 C HETATM 33 O13 UNL 1 -1.363 4.777 3.444 1.00 0.00 O HETATM 34 C20 UNL 1 0.754 4.388 4.559 1.00 0.00 C HETATM 35 N2 UNL 1 1.275 5.088 5.697 1.00 0.00 N HETATM 36 C21 UNL 1 1.279 6.388 5.676 1.00 0.00 C HETATM 37 C22 UNL 1 1.806 7.180 6.824 1.00 0.00 C HETATM 38 O14 UNL 1 0.793 7.084 4.583 1.00 0.00 O HETATM 39 O15 UNL 1 3.226 1.721 0.209 1.00 0.00 O HETATM 40 C23 UNL 1 3.008 0.863 -0.868 1.00 0.00 C HETATM 41 O16 UNL 1 3.276 -0.429 -0.508 1.00 0.00 O HETATM 42 C24 UNL 1 4.340 -1.039 -1.144 1.00 0.00 C HETATM 43 C25 UNL 1 4.009 -2.339 -1.810 1.00 0.00 C HETATM 44 C26 UNL 1 2.837 -2.124 -2.769 1.00 0.00 C HETATM 45 O17 UNL 1 2.565 -3.312 -3.419 1.00 0.00 O HETATM 46 O18 UNL 1 5.107 -2.757 -2.561 1.00 0.00 O HETATM 47 C27 UNL 1 6.189 -3.081 -1.789 1.00 0.00 C HETATM 48 O19 UNL 1 7.392 -2.669 -2.354 1.00 0.00 O HETATM 49 C28 UNL 1 8.259 -3.736 -2.603 1.00 0.00 C HETATM 50 C29 UNL 1 8.603 -3.865 -4.060 1.00 0.00 C HETATM 51 O20 UNL 1 7.366 -3.958 -4.742 1.00 0.00 O HETATM 52 C30 UNL 1 9.381 -2.724 -4.609 1.00 0.00 C HETATM 53 C31 UNL 1 8.410 -1.779 -5.305 1.00 0.00 C HETATM 54 O21 UNL 1 7.616 -1.068 -4.443 1.00 0.00 O HETATM 55 O22 UNL 1 10.253 -2.105 -3.775 1.00 0.00 O HETATM 56 C32 UNL 1 9.995 -2.088 -2.448 1.00 0.00 C HETATM 57 O23 UNL 1 9.083 -1.127 -2.024 1.00 0.00 O HETATM 58 C33 UNL 1 9.542 -3.419 -1.865 1.00 0.00 C HETATM 59 O24 UNL 1 10.552 -4.328 -2.096 1.00 0.00 O HETATM 60 C34 UNL 1 6.075 -2.609 -0.370 1.00 0.00 C HETATM 61 N3 UNL 1 5.379 -3.590 0.445 1.00 0.00 N HETATM 62 C35 UNL 1 5.914 -4.664 0.888 1.00 0.00 C HETATM 63 C36 UNL 1 5.107 -5.587 1.708 1.00 0.00 C HETATM 64 O25 UNL 1 7.232 -4.934 0.591 1.00 0.00 O HETATM 65 C37 UNL 1 5.494 -1.265 -0.174 1.00 0.00 C HETATM 66 O26 UNL 1 6.512 -0.312 -0.370 1.00 0.00 O HETATM 67 C38 UNL 1 1.655 1.095 -1.498 1.00 0.00 C HETATM 68 O27 UNL 1 1.665 2.392 -2.057 1.00 0.00 O HETATM 69 O28 UNL 1 -2.311 -0.452 -0.208 1.00 0.00 O HETATM 70 C39 UNL 1 -3.379 -1.189 -0.614 1.00 0.00 C HETATM 71 C40 UNL 1 -3.118 -2.685 -0.690 1.00 0.00 C HETATM 72 O29 UNL 1 -4.322 -3.266 -1.126 1.00 0.00 O HETATM 73 C41 UNL 1 -4.111 -0.674 -1.827 1.00 0.00 C HETATM 74 O30 UNL 1 -5.165 0.162 -1.457 1.00 0.00 O HETATM 75 C42 UNL 1 -6.401 -0.391 -1.770 1.00 0.00 C HETATM 76 O31 UNL 1 -7.104 0.401 -2.703 1.00 0.00 O HETATM 77 C43 UNL 1 -8.045 -0.452 -3.267 1.00 0.00 C HETATM 78 C44 UNL 1 -8.701 0.127 -4.505 1.00 0.00 C HETATM 79 O32 UNL 1 -9.362 1.305 -4.240 1.00 0.00 O HETATM 80 C45 UNL 1 -9.093 -0.751 -2.233 1.00 0.00 C HETATM 81 O33 UNL 1 -10.318 -0.221 -2.661 1.00 0.00 O HETATM 82 C46 UNL 1 -8.720 -0.219 -0.867 1.00 0.00 C HETATM 83 O34 UNL 1 -8.937 1.128 -0.717 1.00 0.00 O HETATM 84 C47 UNL 1 -7.275 -0.623 -0.580 1.00 0.00 C HETATM 85 O35 UNL 1 -7.338 -1.990 -0.223 1.00 0.00 O HETATM 86 C48 UNL 1 -3.241 -0.093 -2.884 1.00 0.00 C HETATM 87 O36 UNL 1 -3.458 -0.666 -4.142 1.00 0.00 O HETATM 88 H1 UNL 1 -0.688 -1.703 -4.583 1.00 0.00 H HETATM 89 H2 UNL 1 -1.479 -0.857 -6.032 1.00 0.00 H HETATM 90 H3 UNL 1 0.268 -1.029 -5.894 1.00 0.00 H HETATM 91 H4 UNL 1 1.047 1.324 -5.572 1.00 0.00 H HETATM 92 H5 UNL 1 -1.421 -1.298 -2.792 1.00 0.00 H HETATM 93 H6 UNL 1 -1.727 1.243 -1.106 1.00 0.00 H HETATM 94 H7 UNL 1 -0.082 1.895 -0.569 1.00 0.00 H HETATM 95 H8 UNL 1 0.278 1.323 1.618 1.00 0.00 H HETATM 96 H9 UNL 1 0.829 -0.813 1.805 1.00 0.00 H HETATM 97 H10 UNL 1 1.654 2.957 0.503 1.00 0.00 H HETATM 98 H11 UNL 1 3.153 1.682 2.817 1.00 0.00 H HETATM 99 H12 UNL 1 3.044 3.422 2.328 1.00 0.00 H HETATM 100 H13 UNL 1 2.554 3.253 4.505 1.00 0.00 H HETATM 101 H14 UNL 1 0.081 3.202 6.572 1.00 0.00 H HETATM 102 H15 UNL 1 -1.494 1.474 7.209 1.00 0.00 H HETATM 103 H16 UNL 1 -0.590 0.237 6.153 1.00 0.00 H HETATM 104 H17 UNL 1 0.274 1.662 8.455 1.00 0.00 H HETATM 105 H18 UNL 1 -0.818 2.300 3.789 1.00 0.00 H HETATM 106 H19 UNL 1 -2.368 1.532 3.391 1.00 0.00 H HETATM 107 H20 UNL 1 -6.006 3.234 3.875 1.00 0.00 H HETATM 108 H21 UNL 1 -5.839 3.737 6.288 1.00 0.00 H HETATM 109 H22 UNL 1 -4.226 3.035 6.383 1.00 0.00 H HETATM 110 H23 UNL 1 -4.829 5.069 4.493 1.00 0.00 H HETATM 111 H24 UNL 1 -6.273 0.863 4.057 1.00 0.00 H HETATM 112 H25 UNL 1 -7.487 0.933 5.876 1.00 0.00 H HETATM 113 H26 UNL 1 -5.284 -0.522 5.556 1.00 0.00 H HETATM 114 H27 UNL 1 -3.990 0.015 7.214 1.00 0.00 H HETATM 115 H28 UNL 1 -2.810 -0.126 5.386 1.00 0.00 H HETATM 116 H29 UNL 1 -4.605 0.057 3.119 1.00 0.00 H HETATM 117 H30 UNL 1 -1.113 4.860 5.434 1.00 0.00 H HETATM 118 H31 UNL 1 -0.624 4.984 2.797 1.00 0.00 H HETATM 119 H32 UNL 1 0.971 5.028 3.651 1.00 0.00 H HETATM 120 H33 UNL 1 2.891 7.403 6.716 1.00 0.00 H HETATM 121 H34 UNL 1 1.613 6.722 7.797 1.00 0.00 H HETATM 122 H35 UNL 1 1.295 8.185 6.834 1.00 0.00 H HETATM 123 H36 UNL 1 1.396 7.434 3.827 1.00 0.00 H HETATM 124 H37 UNL 1 3.764 1.162 -1.647 1.00 0.00 H HETATM 125 H38 UNL 1 4.745 -0.341 -1.906 1.00 0.00 H HETATM 126 H39 UNL 1 3.682 -3.129 -1.117 1.00 0.00 H HETATM 127 H40 UNL 1 3.015 -1.311 -3.483 1.00 0.00 H HETATM 128 H41 UNL 1 1.952 -1.934 -2.102 1.00 0.00 H HETATM 129 H42 UNL 1 1.606 -3.613 -3.322 1.00 0.00 H HETATM 130 H43 UNL 1 6.247 -4.207 -1.720 1.00 0.00 H HETATM 131 H44 UNL 1 7.824 -4.687 -2.285 1.00 0.00 H HETATM 132 H45 UNL 1 9.099 -4.835 -4.210 1.00 0.00 H HETATM 133 H46 UNL 1 7.376 -4.672 -5.413 1.00 0.00 H HETATM 134 H47 UNL 1 9.994 -3.147 -5.465 1.00 0.00 H HETATM 135 H48 UNL 1 8.944 -1.045 -5.953 1.00 0.00 H HETATM 136 H49 UNL 1 7.768 -2.376 -6.007 1.00 0.00 H HETATM 137 H50 UNL 1 6.797 -0.800 -4.899 1.00 0.00 H HETATM 138 H51 UNL 1 10.959 -1.848 -1.909 1.00 0.00 H HETATM 139 H52 UNL 1 9.276 -0.910 -1.078 1.00 0.00 H HETATM 140 H53 UNL 1 9.363 -3.249 -0.783 1.00 0.00 H HETATM 141 H54 UNL 1 10.376 -5.234 -1.752 1.00 0.00 H HETATM 142 H55 UNL 1 7.128 -2.617 0.034 1.00 0.00 H HETATM 143 H56 UNL 1 5.568 -6.566 1.889 1.00 0.00 H HETATM 144 H57 UNL 1 4.861 -5.161 2.705 1.00 0.00 H HETATM 145 H58 UNL 1 4.153 -5.783 1.153 1.00 0.00 H HETATM 146 H59 UNL 1 7.467 -5.761 0.042 1.00 0.00 H HETATM 147 H60 UNL 1 5.080 -1.154 0.851 1.00 0.00 H HETATM 148 H61 UNL 1 7.192 -0.460 0.324 1.00 0.00 H HETATM 149 H62 UNL 1 1.562 0.397 -2.349 1.00 0.00 H HETATM 150 H63 UNL 1 1.397 2.321 -3.001 1.00 0.00 H HETATM 151 H64 UNL 1 -4.138 -1.097 0.230 1.00 0.00 H HETATM 152 H65 UNL 1 -2.247 -2.964 -1.277 1.00 0.00 H HETATM 153 H66 UNL 1 -2.962 -3.110 0.341 1.00 0.00 H HETATM 154 H67 UNL 1 -4.203 -4.089 -1.628 1.00 0.00 H HETATM 155 H68 UNL 1 -4.592 -1.587 -2.287 1.00 0.00 H HETATM 156 H69 UNL 1 -6.281 -1.393 -2.268 1.00 0.00 H HETATM 157 H70 UNL 1 -7.472 -1.382 -3.545 1.00 0.00 H HETATM 158 H71 UNL 1 -9.443 -0.637 -4.842 1.00 0.00 H HETATM 159 H72 UNL 1 -7.989 0.272 -5.328 1.00 0.00 H HETATM 160 H73 UNL 1 -9.422 1.893 -5.030 1.00 0.00 H HETATM 161 H74 UNL 1 -9.193 -1.858 -2.176 1.00 0.00 H HETATM 162 H75 UNL 1 -10.511 0.564 -2.089 1.00 0.00 H HETATM 163 H76 UNL 1 -9.374 -0.785 -0.145 1.00 0.00 H HETATM 164 H77 UNL 1 -8.861 1.645 -1.569 1.00 0.00 H HETATM 165 H78 UNL 1 -6.878 -0.099 0.313 1.00 0.00 H HETATM 166 H79 UNL 1 -6.474 -2.191 0.229 1.00 0.00 H HETATM 167 H80 UNL 1 -3.437 1.010 -2.978 1.00 0.00 H HETATM 168 H81 UNL 1 -4.385 -0.579 -4.436 1.00 0.00 H CONECT 1 2 88 89 90 CONECT 2 3 4 4 CONECT 3 91 CONECT 4 5 CONECT 5 6 86 92 CONECT 6 7 69 93 CONECT 7 8 CONECT 8 9 67 94 CONECT 9 10 11 95 CONECT 10 96 CONECT 11 12 39 97 CONECT 12 13 98 99 CONECT 13 14 CONECT 14 15 34 100 CONECT 15 16 CONECT 16 17 19 101 CONECT 17 18 102 103 CONECT 18 104 CONECT 19 20 32 105 CONECT 20 21 CONECT 21 22 30 106 CONECT 22 23 CONECT 23 24 26 107 CONECT 24 25 108 109 CONECT 25 110 CONECT 26 27 28 111 CONECT 27 112 CONECT 28 29 30 113 CONECT 29 114 CONECT 30 31 115 CONECT 31 116 CONECT 32 33 34 117 CONECT 33 118 CONECT 34 35 119 CONECT 35 36 36 CONECT 36 37 38 CONECT 37 120 121 122 CONECT 38 123 CONECT 39 40 CONECT 40 41 67 124 CONECT 41 42 CONECT 42 43 65 125 CONECT 43 44 46 126 CONECT 44 45 127 128 CONECT 45 129 CONECT 46 47 CONECT 47 48 60 130 CONECT 48 49 CONECT 49 50 58 131 CONECT 50 51 52 132 CONECT 51 133 CONECT 52 53 55 134 CONECT 53 54 135 136 CONECT 54 137 CONECT 55 56 CONECT 56 57 58 138 CONECT 57 139 CONECT 58 59 140 CONECT 59 141 CONECT 60 61 65 142 CONECT 61 62 62 CONECT 62 63 64 CONECT 63 143 144 145 CONECT 64 146 CONECT 65 66 147 CONECT 66 148 CONECT 67 68 149 CONECT 68 150 CONECT 69 70 CONECT 70 71 73 151 CONECT 71 72 152 153 CONECT 72 154 CONECT 73 74 86 155 CONECT 74 75 CONECT 75 76 84 156 CONECT 76 77 CONECT 77 78 80 157 CONECT 78 79 158 159 CONECT 79 160 CONECT 80 81 82 161 CONECT 81 162 CONECT 82 83 84 163 CONECT 83 164 CONECT 84 85 165 CONECT 85 166 CONECT 86 87 167 CONECT 87 168 END SMILES for HMDB0303439 (Savoury taste-enhancing peptide)[H][C@@]1(O)O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O[C@]3([H])O[C@]([H])(CO[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O[C@]5([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]5([H])O)[C@]([H])(O)[C@@]4([H])N=C(C)O)[C@]([H])(O)[C@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O[C@]5([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]5([H])O)[C@]([H])(O)[C@@]4([H])N=C(C)O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@@]1([H])O INCHI for HMDB0303439 (Savoury taste-enhancing peptide)InChI=1S/C48H81N3O36/c1-11(58)49-21-28(65)37(83-46-33(70)31(68)24(61)14(4-52)77-46)17(7-55)79-43(21)75-10-20-27(64)41(87-45-23(51-13(3)60)29(66)38(18(8-56)81-45)84-47-34(71)32(69)25(62)15(5-53)78-47)36(73)48(82-20)85-39-19(9-57)80-44(22(30(39)67)50-12(2)59)86-40-26(63)16(6-54)76-42(74)35(40)72/h14-48,52-57,61-74H,4-10H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-,40+,41+,42-,43-,44+,45+,46+,47+,48+/m1/s1 3D Structure for HMDB0303439 (Savoury taste-enhancing peptide) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H81N3O36 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1276.161 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1275.45997594 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(2R,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-4-{[(2S,3R,4R,5S,6R)-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6S)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)-6-{[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-3-yl]oxy}oxan-2-yl]methoxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]ethanimidic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(2R,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-4-{[(2S,3R,4R,5S,6R)-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6S)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)-6-{[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-3-yl]oxy}oxan-2-yl]methoxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]ethanimidic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@]1(O)O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O[C@]3([H])O[C@]([H])(CO[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O[C@]5([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]5([H])O)[C@]([H])(O)[C@@]4([H])N=C(C)O)[C@]([H])(O)[C@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O[C@]5([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]5([H])O)[C@]([H])(O)[C@@]4([H])N=C(C)O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@@]1([H])O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H81N3O36/c1-11(58)49-21-28(65)37(83-46-33(70)31(68)24(61)14(4-52)77-46)17(7-55)79-43(21)75-10-20-27(64)41(87-45-23(51-13(3)60)29(66)38(18(8-56)81-45)84-47-34(71)32(69)25(62)15(5-53)78-47)36(73)48(82-20)85-39-19(9-57)80-44(22(30(39)67)50-12(2)59)86-40-26(63)16(6-54)76-42(74)35(40)72/h14-48,52-57,61-74H,4-10H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-,40+,41+,42-,43-,44+,45+,46+,47+,48+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AMUWCSYEQMOUGI-BLWYTRGFSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligosaccharides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| 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 | FDB013477 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 26332735 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53262362 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 62503 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
