Showing metabocard for Apelin-13 (HMDB0012894)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2009-07-25 00:09:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-14 15:45:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0012894 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Apelin-13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Apelin also known as APLN is a peptide which in humans is encoded by the APLN gene.[ Apelin is the endogenous ligand for the G-protein-coupled APJ receptor that is expressed at the surface of some cell types.[7] It is widely expressed in various organs such as the heart, lung, kidney, liver, adipose tissue, gastrointestinal tract, brain, adrenal glands, endothelium, and human plasma. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0012894 (Apelin-13)Mrv1652303102016462D 109113 0 0 1 0 999 V2000 18.1251 -11.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7487 -12.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1963 -13.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9247 -12.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4772 -12.0019 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.6532 -12.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2056 -11.3499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2314 -12.7257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5482 -13.3534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2436 -13.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6422 -13.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0999 -14.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3892 -14.6057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0728 -13.9513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6525 -14.7063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8789 -14.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5941 -13.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0532 -13.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5431 -12.4859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7689 -12.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8004 -13.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9765 -15.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4483 -16.1427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7895 -15.6496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0742 -16.4239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8871 -16.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1719 -17.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9848 -17.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5129 -16.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3259 -16.9861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5460 -17.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7330 -16.9170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8307 -17.8319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6436 -17.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9283 -18.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4591 -19.3446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6028 -18.7400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0810 -18.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8681 -18.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8764 -19.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0944 -19.4026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9016 -20.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3979 -20.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8909 -20.2088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3348 -21.0483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3297 -20.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8807 -20.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8755 -20.0235 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.4264 -19.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7031 -21.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4896 -21.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2471 -22.4761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4229 -22.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2022 -23.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8900 -23.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5358 -23.2489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3495 -23.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7138 -22.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6382 -24.1581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4518 -24.2945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.7405 -25.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2156 -25.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5043 -26.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9794 -27.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1657 -26.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8770 -26.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4020 -25.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9767 -23.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7904 -23.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6881 -22.8852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8536 -11.2678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4060 -10.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5820 -10.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7824 -9.8407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3349 -9.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5109 -9.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0634 -8.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2394 -8.5367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7918 -7.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9678 -7.8847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1682 -7.1096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6064 -9.7996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9828 -9.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5353 -8.3724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8068 -9.0244 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.3243 -9.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0953 -9.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0543 -8.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2579 -8.3336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9642 -7.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1497 -7.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4850 -6.9228 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.2995 -7.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8204 -6.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6349 -6.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1557 -5.9055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9702 -6.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2639 -6.8076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4910 -5.3968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1914 -6.1519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3768 -6.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8560 -6.6606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0832 -5.2498 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.2687 -5.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7479 -5.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9334 -5.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4126 -6.2672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6396 -4.8564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.6040 -4.6100 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 5 4 1 1 0 0 0 5 6 1 0 0 0 0 5 71 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 9 12 1 0 0 0 0 10 11 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 6 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 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 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 6 0 0 0 25 31 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 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 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 41 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 6 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 45 44 1 1 0 0 0 45 46 1 0 0 0 0 45 50 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 52 56 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 6 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 68 1 1 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 62 67 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 72 74 1 0 0 0 0 74 75 1 6 0 0 0 74 82 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 79 80 1 0 0 0 0 79 81 1 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 85 83 1 6 0 0 0 85 86 1 0 0 0 0 85 89 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 90 92 1 0 0 0 0 92 93 1 1 0 0 0 92100 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 2 0 0 0 0 97 98 1 0 0 0 0 97 99 1 0 0 0 0 100101 1 0 0 0 0 101102 2 0 0 0 0 101103 1 0 0 0 0 103104 1 0 0 0 0 103109 1 6 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 106107 2 0 0 0 0 106108 1 0 0 0 0 M END 3D MOL for HMDB0012894 (Apelin-13)HMDB0012894
RDKit 3D
Apelin-13
220224 0 0 0 0 0 0 0 0999 V2000
-2.3127 -5.3337 4.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7075 -4.4994 6.0636 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5810 -4.9430 7.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2348 -4.3520 7.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6530 -4.2639 6.2862 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2115 -3.2956 5.3314 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6009 -2.1687 5.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1100 -1.8437 6.5541 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9027 -1.2784 4.3143 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5914 -2.0149 3.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0604 -1.8685 3.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1550 -0.9253 4.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8538 -0.2225 4.6321 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6905 1.1521 4.8507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5679 1.6768 4.8293 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8776 2.0141 5.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5829 3.3922 5.2613 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9692 4.1108 4.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6554 3.4553 3.1713 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1092 6.3649 0.3970 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.5647 7.2929 0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4851 6.4304 1.0393 N 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3674 2.4882 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1712 -0.0458 -3.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4542 -0.8566 -2.2145 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4389 -2.5288 -6.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8240 -3.3874 -5.1761 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0006 -3.7249 -4.8386 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1849 -4.5817 -3.7213 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0123 -1.1248 -3.1558 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.1236 5.4633 5.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1192 5.7125 2.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0769 8.1895 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1898 7.1850 -1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6394 8.3386 0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4196 4.3300 1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4029 -1.0084 0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.4480 -2.1007 0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4255 -3.5442 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3708 -3.6476 -2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7327 -3.0190 -5.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0470 -3.1312 -5.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4824 -3.2794 -3.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0988 -0.9714 -4.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6051 -2.2560 -3.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.7192 2.9138 -4.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7238 1.7391 -3.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 2.4338 -3.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2397 2.6077 -1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5021 -0.3148 -6.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9369 -0.3048 -8.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0096 -2.2320 -10.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7298 -1.1894 -10.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7141 0.4108 -9.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6784 0.2733 -7.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8503 -1.9619 -9.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8134 -2.0904 -7.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1327 -6.0080 9.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4236 -6.8382 7.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5263 -7.9232 7.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3447 -7.9582 8.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7212 -6.0515 9.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5010 -6.9705 7.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6741 -4.3336 7.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0915 -5.8516 4.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8811 -5.8908 3.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6549 -4.0114 3.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2756 -5.0300 2.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7838 -4.0756 1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8466 -4.3749 -0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6647 -5.6434 -2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4718 -6.6295 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4110 -6.3188 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0879 -8.2387 1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
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43 45 1 0
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45 50 1 0
50 51 1 0
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51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
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58 59 1 0
58 60 1 0
53 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
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69 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
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76 77 1 0
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5 89 1 0
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92 93 1 0
93 94 1 0
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100101 1 0
101102 2 0
102103 1 0
103104 2 0
104105 1 0
105106 2 0
99107 1 0
107108 2 0
107109 1 0
13 9 1 0
35 31 1 0
68 64 1 0
95 91 1 0
106101 1 0
1110 1 0
1111 1 0
1112 1 0
3113 1 0
3114 1 0
4115 1 0
4116 1 0
5117 1 6
6118 1 0
9119 1 6
10120 1 0
10121 1 0
11122 1 0
11123 1 0
12124 1 0
12125 1 0
16126 1 0
16127 1 0
17128 1 0
20129 1 6
21130 1 0
21131 1 0
22132 1 0
22133 1 0
23134 1 0
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24136 1 0
24137 1 0
25138 1 0
25139 1 0
26140 1 0
29141 1 6
30142 1 0
30143 1 0
32144 1 0
34145 1 0
35146 1 0
36147 1 0
39148 1 6
40149 1 0
40150 1 0
41151 1 0
42152 1 0
45153 1 6
46154 1 0
46155 1 0
47156 1 0
48157 1 0
48158 1 0
48159 1 0
49160 1 0
49161 1 0
49162 1 0
50163 1 0
53164 1 6
54165 1 0
54166 1 0
55167 1 0
55168 1 0
56169 1 0
56170 1 0
59171 1 0
59172 1 0
60173 1 0
60174 1 0
61175 1 0
64176 1 1
65177 1 0
65178 1 0
66179 1 0
66180 1 0
67181 1 0
67182 1 0
71183 1 6
72184 1 0
72185 1 0
73186 1 0
73187 1 0
74188 1 0
74189 1 0
77190 1 0
77191 1 0
78192 1 0
78193 1 0
79194 1 0
82195 1 1
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84198 1 0
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85200 1 0
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100213 1 0
100214 1 0
102215 1 0
103216 1 0
104217 1 0
105218 1 0
106219 1 0
109220 1 0
M END
3D SDF for HMDB0012894 (Apelin-13)
Mrv1652303102016462D
109113 0 0 1 0 999 V2000
18.1251 -11.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7487 -12.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1963 -13.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9247 -12.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4772 -12.0019 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.6532 -12.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2056 -11.3499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2314 -12.7257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.5482 -13.3534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.2436 -13.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6422 -13.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0999 -14.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3892 -14.6057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0728 -13.9513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6525 -14.7063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8789 -14.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5941 -13.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0532 -13.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5431 -12.4859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7689 -12.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8004 -13.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.9765 -15.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4483 -16.1427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7895 -15.6496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.0742 -16.4239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.8871 -16.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1719 -17.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9848 -17.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5129 -16.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3259 -16.9861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5460 -17.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7330 -16.9170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8307 -17.8319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.6436 -17.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9283 -18.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4591 -19.3446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6028 -18.7400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.0810 -18.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8681 -18.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8764 -19.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0944 -19.4026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.9016 -20.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3979 -20.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8909 -20.2088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.3348 -21.0483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3297 -20.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8807 -20.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8755 -20.0235 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12.4264 -19.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7031 -21.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4896 -21.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2471 -22.4761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.4229 -22.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2022 -23.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8900 -23.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5358 -23.2489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3495 -23.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7138 -22.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6382 -24.1581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.4518 -24.2945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.7405 -25.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2156 -25.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5043 -26.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9794 -27.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1657 -26.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8770 -26.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4020 -25.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9767 -23.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7904 -23.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6881 -22.8852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8536 -11.2678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4060 -10.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5820 -10.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7824 -9.8407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.3349 -9.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5109 -9.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0634 -8.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2394 -8.5367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.7918 -7.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9678 -7.8847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1682 -7.1096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.6064 -9.7996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.9828 -9.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5353 -8.3724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8068 -9.0244 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.3243 -9.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0953 -9.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0543 -8.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2579 -8.3336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.9642 -7.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1497 -7.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4850 -6.9228 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.2995 -7.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8204 -6.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6349 -6.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1557 -5.9055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.9702 -6.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2639 -6.8076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.4910 -5.3968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.1914 -6.1519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.3768 -6.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8560 -6.6606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0832 -5.2498 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.2687 -5.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7479 -5.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9334 -5.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4126 -6.2672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6396 -4.8564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.6040 -4.6100 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
5 4 1 1 0 0 0
5 6 1 0 0 0 0
5 71 1 0 0 0 0
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6 8 1 0 0 0 0
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9 10 1 1 0 0 0
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10 11 1 0 0 0 0
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12 14 1 0 0 0 0
14 15 1 0 0 0 0
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15 22 1 0 0 0 0
16 17 1 0 0 0 0
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25 31 1 0 0 0 0
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74 82 1 0 0 0 0
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77 78 1 0 0 0 0
78 79 2 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
85 83 1 6 0 0 0
85 86 1 0 0 0 0
85 89 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
90 92 1 0 0 0 0
92 93 1 1 0 0 0
92100 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 2 0 0 0 0
97 98 1 0 0 0 0
97 99 1 0 0 0 0
100101 1 0 0 0 0
101102 2 0 0 0 0
101103 1 0 0 0 0
103104 1 0 0 0 0
103109 1 6 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 2 0 0 0 0
106108 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0012894
> <DATABASE_NAME>
hmdb
> <SMILES>
CSCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1=CC=CC=C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C69H111N23O16S/c1-39(2)32-47(86-58(98)44(17-9-26-78-68(73)74)83-63(103)52-20-12-29-91(52)65(105)45(18-10-27-79-69(75)76)84-56(96)42(71)22-23-54(72)94)59(99)89-50(37-93)61(101)87-48(34-41-35-77-38-81-41)60(100)82-43(16-7-8-25-70)57(97)80-36-55(95)90-28-11-19-51(90)62(102)85-46(24-31-109-3)66(106)92-30-13-21-53(92)64(104)88-49(67(107)108)33-40-14-5-4-6-15-40/h4-6,14-15,35,38-39,42-53,93H,7-13,16-34,36-37,70-71H2,1-3H3,(H2,72,94)(H,77,81)(H,80,97)(H,82,100)(H,83,103)(H,84,96)(H,85,102)(H,86,98)(H,87,101)(H,88,104)(H,89,99)(H,107,108)(H4,73,74,78)(H4,75,76,79)/t42-,43+,44-,45-,46+,47-,48-,49+,50-,51+,52+,53-/m0/s1
> <INCHI_KEY>
XXCCRHIAIBQDPX-YHQCEEEXSA-N
> <FORMULA>
C69H111N23O16S
> <MOLECULAR_WEIGHT>
1550.829
> <EXACT_MASS>
1549.829985309
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
220
> <JCHEM_AVERAGE_POLARIZABILITY>
161.88759866107935
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-{[(2S)-1-[(2R)-2-{[(2R)-1-{2-[(2R)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2R)-1-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-5-[(diaminomethylidene)amino]pentanoyl]pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido]hexanamido]acetyl}pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid
> <ALOGPS_LOGP>
-1.86
> <JCHEM_LOGP>
-10.303692632330986
> <ALOGPS_LOGS>
-4.25
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
4
> <JCHEM_PKA>
11.926919434800453
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.462125407704565
> <JCHEM_PKA_STRONGEST_BASIC>
11.122385391375682
> <JCHEM_POLAR_SURFACE_AREA>
632.9699999999999
> <JCHEM_REFRACTIVITY>
397.31700000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
47
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.73e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2S)-1-[(2R)-2-{[(2R)-1-{2-[(2R)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2R)-1-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-5-[(diaminomethylidene)amino]pentanoyl]pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-(3H-imidazol-4-yl)propanamido]hexanamido]acetyl}pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0012894 (Apelin-13)HMDB0012894
RDKit 3D
Apelin-13
220224 0 0 0 0 0 0 0 0999 V2000
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0.6530 -4.2639 6.2862 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.4851 6.4304 1.0393 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.2638 -6.3135 7.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4189 -7.3228 8.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6135 -6.3813 8.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2638 -5.2922 7.3055 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8761 -5.5329 5.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1293 -5.4829 5.8924 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1235 -5.8111 4.8102 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7909 -6.0487 3.5244 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3659 -4.9793 2.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0122 -5.1672 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2588 -4.6359 0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8587 -4.7962 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5729 -7.4211 3.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.7838 -4.0756 1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8466 -4.3749 -0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6647 -5.6434 -2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4718 -6.6295 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4110 -6.3188 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0879 -8.2387 1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
20 26 1 0
26 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
34 35 1 0
29 36 1 0
36 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
40 41 1 0
39 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
47 49 1 0
45 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 2 3
58 59 1 0
58 60 1 0
53 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 2 3
76 77 1 0
76 78 1 0
71 79 1 0
79 80 1 0
80 81 2 0
80 82 1 0
82 83 1 0
82 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
86 88 2 0
5 89 1 0
89 90 2 0
89 91 1 0
91 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
96 97 2 0
96 98 1 0
98 99 1 0
99100 1 0
100101 1 0
101102 2 0
102103 1 0
103104 2 0
104105 1 0
105106 2 0
99107 1 0
107108 2 0
107109 1 0
13 9 1 0
35 31 1 0
68 64 1 0
95 91 1 0
106101 1 0
1110 1 0
1111 1 0
1112 1 0
3113 1 0
3114 1 0
4115 1 0
4116 1 0
5117 1 6
6118 1 0
9119 1 6
10120 1 0
10121 1 0
11122 1 0
11123 1 0
12124 1 0
12125 1 0
16126 1 0
16127 1 0
17128 1 0
20129 1 6
21130 1 0
21131 1 0
22132 1 0
22133 1 0
23134 1 0
23135 1 0
24136 1 0
24137 1 0
25138 1 0
25139 1 0
26140 1 0
29141 1 6
30142 1 0
30143 1 0
32144 1 0
34145 1 0
35146 1 0
36147 1 0
39148 1 6
40149 1 0
40150 1 0
41151 1 0
42152 1 0
45153 1 6
46154 1 0
46155 1 0
47156 1 0
48157 1 0
48158 1 0
48159 1 0
49160 1 0
49161 1 0
49162 1 0
50163 1 0
53164 1 6
54165 1 0
54166 1 0
55167 1 0
55168 1 0
56169 1 0
56170 1 0
59171 1 0
59172 1 0
60173 1 0
60174 1 0
61175 1 0
64176 1 1
65177 1 0
65178 1 0
66179 1 0
66180 1 0
67181 1 0
67182 1 0
71183 1 6
72184 1 0
72185 1 0
73186 1 0
73187 1 0
74188 1 0
74189 1 0
77190 1 0
77191 1 0
78192 1 0
78193 1 0
79194 1 0
82195 1 1
83196 1 0
83197 1 0
84198 1 0
84199 1 0
85200 1 0
85201 1 0
87202 1 0
87203 1 0
92204 1 0
92205 1 0
93206 1 0
93207 1 0
94208 1 0
94209 1 0
95210 1 1
98211 1 0
99212 1 1
100213 1 0
100214 1 0
102215 1 0
103216 1 0
104217 1 0
105218 1 0
106219 1 0
109220 1 0
M END
PDB for HMDB0012894 (Apelin-13)HEADER PROTEIN 10-MAR-20 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 10-MAR-20 0 HETATM 1 C UNK 0 33.834 -22.250 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 33.131 -23.621 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 33.966 -24.914 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 31.593 -23.697 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 30.757 -22.404 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 29.219 -22.480 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 28.384 -21.186 0.000 0.00 0.00 O+0 HETATM 8 N UNK 0 28.432 -23.755 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 29.023 -24.926 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 30.321 -24.957 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 31.065 -26.115 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 28.186 -26.270 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 28.727 -27.264 0.000 0.00 0.00 O+0 HETATM 14 N UNK 0 26.269 -26.042 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 25.485 -27.452 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 24.041 -27.242 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 23.509 -25.797 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 24.366 -24.517 0.000 0.00 0.00 C+0 HETATM 19 N UNK 0 23.414 -23.307 0.000 0.00 0.00 N+0 HETATM 20 C UNK 0 21.969 -23.838 0.000 0.00 0.00 C+0 HETATM 21 N UNK 0 22.027 -25.377 0.000 0.00 0.00 N+0 HETATM 22 C UNK 0 26.089 -28.950 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 25.103 -30.133 0.000 0.00 0.00 O+0 HETATM 24 N UNK 0 27.607 -29.213 0.000 0.00 0.00 N+0 HETATM 25 C UNK 0 28.139 -30.658 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 29.656 -30.920 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 30.188 -32.366 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 31.705 -32.628 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 32.691 -31.445 0.000 0.00 0.00 C+0 HETATM 30 N UNK 0 34.208 -31.707 0.000 0.00 0.00 N+0 HETATM 31 C UNK 0 27.153 -31.841 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 25.635 -31.578 0.000 0.00 0.00 O+0 HETATM 33 N UNK 0 27.684 -33.286 0.000 0.00 0.00 N+0 HETATM 34 C UNK 0 29.201 -33.549 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 29.733 -34.994 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 28.857 -36.110 0.000 0.00 0.00 O+0 HETATM 37 N UNK 0 30.992 -34.981 0.000 0.00 0.00 N+0 HETATM 38 C UNK 0 31.885 -33.727 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 33.354 -34.188 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 33.369 -35.728 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 31.910 -36.218 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 31.550 -37.459 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 32.476 -38.248 0.000 0.00 0.00 O+0 HETATM 44 N UNK 0 29.663 -37.723 0.000 0.00 0.00 N+0 HETATM 45 C UNK 0 28.625 -39.290 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 26.749 -39.175 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 25.911 -37.492 0.000 0.00 0.00 C+0 HETATM 48 S UNK 0 24.034 -37.377 0.000 0.00 0.00 S+0 HETATM 49 C UNK 0 23.196 -35.695 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 29.312 -40.670 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 30.781 -40.397 0.000 0.00 0.00 O+0 HETATM 52 N UNK 0 28.461 -41.955 0.000 0.00 0.00 N+0 HETATM 53 C UNK 0 26.923 -42.022 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 26.511 -43.506 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 27.795 -44.356 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 29.000 -43.398 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 30.519 -43.653 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 31.199 -42.662 0.000 0.00 0.00 O+0 HETATM 59 N UNK 0 31.058 -45.095 0.000 0.00 0.00 N+0 HETATM 60 C UNK 0 32.577 -45.350 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 33.116 -46.792 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 32.136 -47.980 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 32.675 -49.423 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 31.695 -50.611 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 30.176 -50.357 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 29.637 -48.914 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 30.617 -47.726 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 33.557 -44.162 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 35.075 -44.416 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 33.018 -42.719 0.000 0.00 0.00 O+0 HETATM 71 N UNK 0 31.460 -21.033 0.000 0.00 0.00 N+0 HETATM 72 C UNK 0 30.625 -19.739 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 29.086 -19.816 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 31.327 -18.369 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 30.492 -17.076 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 28.954 -17.152 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 28.118 -15.858 0.000 0.00 0.00 C+0 HETATM 78 N UNK 0 26.580 -15.935 0.000 0.00 0.00 N+0 HETATM 79 C UNK 0 25.745 -14.642 0.000 0.00 0.00 C+0 HETATM 80 N UNK 0 24.207 -14.718 0.000 0.00 0.00 N+0 HETATM 81 N UNK 0 26.447 -13.271 0.000 0.00 0.00 N+0 HETATM 82 N UNK 0 32.865 -18.293 0.000 0.00 0.00 N+0 HETATM 83 C UNK 0 33.568 -16.922 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 32.733 -15.628 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 35.106 -16.846 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 36.072 -18.045 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 37.511 -17.496 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 37.435 -15.959 0.000 0.00 0.00 C+0 HETATM 89 N UNK 0 35.948 -15.556 0.000 0.00 0.00 N+0 HETATM 90 C UNK 0 35.400 -14.117 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 33.879 -13.872 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 36.372 -12.923 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 37.892 -13.167 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 38.865 -11.973 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 40.385 -12.218 0.000 0.00 0.00 C+0 HETATM 96 N UNK 0 41.357 -11.024 0.000 0.00 0.00 N+0 HETATM 97 C UNK 0 42.878 -11.269 0.000 0.00 0.00 C+0 HETATM 98 N UNK 0 43.426 -12.708 0.000 0.00 0.00 N+0 HETATM 99 N UNK 0 43.850 -10.074 0.000 0.00 0.00 N+0 HETATM 100 N UNK 0 35.824 -11.484 0.000 0.00 0.00 N+0 HETATM 101 C UNK 0 34.303 -11.239 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 33.331 -12.433 0.000 0.00 0.00 O+0 HETATM 103 C UNK 0 33.755 -9.800 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 32.235 -9.555 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 31.263 -10.749 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 29.742 -10.504 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 28.770 -11.699 0.000 0.00 0.00 O+0 HETATM 108 N UNK 0 29.194 -9.065 0.000 0.00 0.00 N+0 HETATM 109 N UNK 0 34.727 -8.605 0.000 0.00 0.00 N+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 71 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 12 CONECT 10 9 11 CONECT 11 10 CONECT 12 9 13 14 CONECT 13 12 CONECT 14 12 15 CONECT 15 14 16 22 CONECT 16 15 17 CONECT 17 16 18 21 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 17 20 CONECT 22 15 23 24 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 26 31 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 CONECT 31 25 32 33 CONECT 32 31 CONECT 33 31 34 CONECT 34 33 35 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 41 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 37 40 42 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 CONECT 45 44 46 50 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 CONECT 50 45 51 52 CONECT 51 50 CONECT 52 50 53 56 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 52 55 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 CONECT 60 59 61 68 CONECT 61 60 62 CONECT 62 61 63 67 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 62 66 CONECT 68 60 69 70 CONECT 69 68 CONECT 70 68 CONECT 71 5 72 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 82 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 79 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 CONECT 82 74 83 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 89 CONECT 86 85 87 CONECT 87 86 88 CONECT 88 87 89 CONECT 89 85 88 90 CONECT 90 89 91 92 CONECT 91 90 CONECT 92 90 93 100 CONECT 93 92 94 CONECT 94 93 95 CONECT 95 94 96 CONECT 96 95 97 CONECT 97 96 98 99 CONECT 98 97 CONECT 99 97 CONECT 100 92 101 CONECT 101 100 102 103 CONECT 102 101 CONECT 103 101 104 109 CONECT 104 103 105 CONECT 105 104 106 CONECT 106 105 107 108 CONECT 107 106 CONECT 108 106 CONECT 109 103 MASTER 0 0 0 0 0 0 0 0 109 0 226 0 END 3D PDB for HMDB0012894 (Apelin-13)COMPND HMDB0012894 HETATM 1 C1 UNL 1 -2.313 -5.334 4.482 1.00 0.00 C HETATM 2 S1 UNL 1 -2.708 -4.499 6.064 1.00 0.00 S HETATM 3 C2 UNL 1 -1.581 -4.943 7.337 1.00 0.00 C HETATM 4 C3 UNL 1 -0.235 -4.352 7.461 1.00 0.00 C HETATM 5 C4 UNL 1 0.653 -4.264 6.286 1.00 0.00 C HETATM 6 N1 UNL 1 0.211 -3.296 5.331 1.00 0.00 N HETATM 7 C5 UNL 1 -0.601 -2.169 5.457 1.00 0.00 C HETATM 8 O1 UNL 1 -1.110 -1.844 6.554 1.00 0.00 O HETATM 9 C6 UNL 1 -0.903 -1.278 4.314 1.00 0.00 C HETATM 10 C7 UNL 1 -1.591 -2.015 3.165 1.00 0.00 C HETATM 11 C8 UNL 1 -3.060 -1.869 3.442 1.00 0.00 C HETATM 12 C9 UNL 1 -3.155 -0.925 4.637 1.00 0.00 C HETATM 13 N2 UNL 1 -1.854 -0.223 4.632 1.00 0.00 N HETATM 14 C10 UNL 1 -1.690 1.152 4.851 1.00 0.00 C HETATM 15 O2 UNL 1 -0.568 1.677 4.829 1.00 0.00 O HETATM 16 C11 UNL 1 -2.878 2.014 5.110 1.00 0.00 C HETATM 17 N3 UNL 1 -2.583 3.392 5.261 1.00 0.00 N HETATM 18 C12 UNL 1 -1.969 4.111 4.239 1.00 0.00 C HETATM 19 O3 UNL 1 -1.655 3.455 3.171 1.00 0.00 O HETATM 20 C13 UNL 1 -1.610 5.555 4.179 1.00 0.00 C HETATM 21 C14 UNL 1 -0.831 6.007 5.336 1.00 0.00 C HETATM 22 C15 UNL 1 -0.493 7.488 5.301 1.00 0.00 C HETATM 23 C16 UNL 1 -1.754 8.329 5.278 1.00 0.00 C HETATM 24 C17 UNL 1 -1.368 9.787 5.247 1.00 0.00 C HETATM 25 N4 UNL 1 -2.532 10.645 5.225 1.00 0.00 N HETATM 26 N5 UNL 1 -0.891 5.798 2.914 1.00 0.00 N HETATM 27 C18 UNL 1 -1.600 6.174 1.763 1.00 0.00 C HETATM 28 O4 UNL 1 -2.872 6.348 1.999 1.00 0.00 O HETATM 29 C19 UNL 1 -1.109 6.365 0.397 1.00 0.00 C HETATM 30 C20 UNL 1 0.084 7.120 0.092 1.00 0.00 C HETATM 31 C21 UNL 1 1.354 6.569 0.578 1.00 0.00 C HETATM 32 C22 UNL 1 2.565 7.293 0.606 1.00 0.00 C HETATM 33 N6 UNL 1 3.485 6.430 1.039 1.00 0.00 N HETATM 34 C23 UNL 1 2.937 5.224 1.283 1.00 0.00 C HETATM 35 N7 UNL 1 1.634 5.338 0.993 1.00 0.00 N HETATM 36 N8 UNL 1 -2.104 6.361 -0.664 1.00 0.00 N HETATM 37 C24 UNL 1 -3.351 5.732 -0.694 1.00 0.00 C HETATM 38 O5 UNL 1 -3.824 5.113 0.294 1.00 0.00 O HETATM 39 C25 UNL 1 -4.212 5.730 -1.923 1.00 0.00 C HETATM 40 C26 UNL 1 -5.163 6.852 -1.985 1.00 0.00 C HETATM 41 O6 UNL 1 -4.446 8.050 -1.980 1.00 0.00 O HETATM 42 N9 UNL 1 -4.921 4.423 -1.899 1.00 0.00 N HETATM 43 C27 UNL 1 -4.328 3.266 -2.436 1.00 0.00 C HETATM 44 O7 UNL 1 -3.110 3.475 -2.920 1.00 0.00 O HETATM 45 C28 UNL 1 -4.784 1.901 -2.570 1.00 0.00 C HETATM 46 C29 UNL 1 -4.977 1.011 -1.392 1.00 0.00 C HETATM 47 C30 UNL 1 -5.961 1.382 -0.326 1.00 0.00 C HETATM 48 C31 UNL 1 -5.922 0.156 0.648 1.00 0.00 C HETATM 49 C32 UNL 1 -5.367 2.488 0.533 1.00 0.00 C HETATM 50 N10 UNL 1 -3.707 1.211 -3.344 1.00 0.00 N HETATM 51 C33 UNL 1 -3.171 -0.046 -3.101 1.00 0.00 C HETATM 52 O8 UNL 1 -3.454 -0.857 -2.214 1.00 0.00 O HETATM 53 C34 UNL 1 -2.046 -0.559 -4.031 1.00 0.00 C HETATM 54 C35 UNL 1 -2.697 -1.661 -4.802 1.00 0.00 C HETATM 55 C36 UNL 1 -3.884 -1.249 -5.602 1.00 0.00 C HETATM 56 C37 UNL 1 -4.439 -2.529 -6.273 1.00 0.00 C HETATM 57 N11 UNL 1 -4.824 -3.387 -5.176 1.00 0.00 N HETATM 58 C38 UNL 1 -6.001 -3.725 -4.839 1.00 0.00 C HETATM 59 N12 UNL 1 -7.121 -3.268 -5.548 1.00 0.00 N HETATM 60 N13 UNL 1 -6.185 -4.582 -3.721 1.00 0.00 N HETATM 61 N14 UNL 1 -1.012 -1.125 -3.156 1.00 0.00 N HETATM 62 C39 UNL 1 0.036 -0.313 -2.691 1.00 0.00 C HETATM 63 O9 UNL 1 0.031 0.923 -3.055 1.00 0.00 O HETATM 64 C40 UNL 1 1.157 -0.738 -1.815 1.00 0.00 C HETATM 65 C41 UNL 1 0.661 -1.606 -0.684 1.00 0.00 C HETATM 66 C42 UNL 1 1.788 -2.549 -0.434 1.00 0.00 C HETATM 67 C43 UNL 1 2.486 -2.663 -1.767 1.00 0.00 C HETATM 68 N15 UNL 1 2.090 -1.585 -2.593 1.00 0.00 N HETATM 69 C44 UNL 1 2.448 -1.279 -3.908 1.00 0.00 C HETATM 70 O10 UNL 1 1.954 -0.178 -4.384 1.00 0.00 O HETATM 71 C45 UNL 1 3.305 -2.048 -4.808 1.00 0.00 C HETATM 72 C46 UNL 1 4.623 -2.493 -4.372 1.00 0.00 C HETATM 73 C47 UNL 1 5.699 -1.591 -3.964 1.00 0.00 C HETATM 74 C48 UNL 1 5.580 -0.694 -2.807 1.00 0.00 C HETATM 75 N16 UNL 1 4.584 0.298 -2.789 1.00 0.00 N HETATM 76 C49 UNL 1 4.615 1.517 -3.128 1.00 0.00 C HETATM 77 N17 UNL 1 5.801 2.104 -3.630 1.00 0.00 N HETATM 78 N18 UNL 1 3.394 2.266 -2.943 1.00 0.00 N HETATM 79 N19 UNL 1 3.308 -1.363 -6.092 1.00 0.00 N HETATM 80 C50 UNL 1 3.101 -1.889 -7.352 1.00 0.00 C HETATM 81 O11 UNL 1 2.889 -3.116 -7.517 1.00 0.00 O HETATM 82 C51 UNL 1 3.124 -1.010 -8.546 1.00 0.00 C HETATM 83 N20 UNL 1 3.112 -1.790 -9.779 1.00 0.00 N HETATM 84 C52 UNL 1 1.778 -0.283 -8.551 1.00 0.00 C HETATM 85 C53 UNL 1 0.709 -1.353 -8.651 1.00 0.00 C HETATM 86 C54 UNL 1 -0.635 -0.758 -8.686 1.00 0.00 C HETATM 87 N21 UNL 1 -1.810 -1.498 -8.915 1.00 0.00 N HETATM 88 O12 UNL 1 -0.750 0.488 -8.499 1.00 0.00 O HETATM 89 C55 UNL 1 2.088 -4.291 6.471 1.00 0.00 C HETATM 90 O13 UNL 1 2.747 -3.350 5.868 1.00 0.00 O HETATM 91 N22 UNL 1 2.822 -5.235 7.225 1.00 0.00 N HETATM 92 C56 UNL 1 2.264 -6.313 7.987 1.00 0.00 C HETATM 93 C57 UNL 1 3.419 -7.323 8.078 1.00 0.00 C HETATM 94 C58 UNL 1 4.613 -6.381 8.262 1.00 0.00 C HETATM 95 C59 UNL 1 4.264 -5.292 7.305 1.00 0.00 C HETATM 96 C60 UNL 1 4.876 -5.533 5.967 1.00 0.00 C HETATM 97 O14 UNL 1 6.129 -5.483 5.892 1.00 0.00 O HETATM 98 N23 UNL 1 4.124 -5.811 4.810 1.00 0.00 N HETATM 99 C61 UNL 1 4.791 -6.049 3.524 1.00 0.00 C HETATM 100 C62 UNL 1 4.366 -4.979 2.537 1.00 0.00 C HETATM 101 C63 UNL 1 5.012 -5.167 1.231 1.00 0.00 C HETATM 102 C64 UNL 1 6.259 -4.636 0.922 1.00 0.00 C HETATM 103 C65 UNL 1 6.859 -4.796 -0.306 1.00 0.00 C HETATM 104 C66 UNL 1 6.178 -5.523 -1.267 1.00 0.00 C HETATM 105 C67 UNL 1 4.946 -6.064 -1.008 1.00 0.00 C HETATM 106 C68 UNL 1 4.379 -5.878 0.241 1.00 0.00 C HETATM 107 C69 UNL 1 4.573 -7.421 3.068 1.00 0.00 C HETATM 108 O15 UNL 1 3.877 -8.247 3.721 1.00 0.00 O HETATM 109 O16 UNL 1 5.122 -7.918 1.881 1.00 0.00 O HETATM 110 H1 UNL 1 -1.305 -5.175 4.130 1.00 0.00 H HETATM 111 H2 UNL 1 -2.445 -6.446 4.610 1.00 0.00 H HETATM 112 H3 UNL 1 -3.034 -5.062 3.689 1.00 0.00 H HETATM 113 H4 UNL 1 -2.103 -4.704 8.344 1.00 0.00 H HETATM 114 H5 UNL 1 -1.522 -6.084 7.339 1.00 0.00 H HETATM 115 H6 UNL 1 -0.376 -3.326 7.938 1.00 0.00 H HETATM 116 H7 UNL 1 0.265 -4.898 8.331 1.00 0.00 H HETATM 117 H8 UNL 1 0.410 -5.289 5.729 1.00 0.00 H HETATM 118 H9 UNL 1 0.590 -3.469 4.335 1.00 0.00 H HETATM 119 H10 UNL 1 0.026 -0.803 3.984 1.00 0.00 H HETATM 120 H11 UNL 1 -1.302 -3.055 3.166 1.00 0.00 H HETATM 121 H12 UNL 1 -1.292 -1.583 2.200 1.00 0.00 H HETATM 122 H13 UNL 1 -3.577 -2.788 3.750 1.00 0.00 H HETATM 123 H14 UNL 1 -3.645 -1.469 2.585 1.00 0.00 H HETATM 124 H15 UNL 1 -3.992 -0.225 4.432 1.00 0.00 H HETATM 125 H16 UNL 1 -3.375 -1.417 5.589 1.00 0.00 H HETATM 126 H17 UNL 1 -3.445 1.617 6.010 1.00 0.00 H HETATM 127 H18 UNL 1 -3.598 1.845 4.267 1.00 0.00 H HETATM 128 H19 UNL 1 -2.831 3.884 6.157 1.00 0.00 H HETATM 129 H20 UNL 1 -2.602 6.078 4.151 1.00 0.00 H HETATM 130 H21 UNL 1 -1.421 5.872 6.286 1.00 0.00 H HETATM 131 H22 UNL 1 0.124 5.463 5.499 1.00 0.00 H HETATM 132 H23 UNL 1 0.142 7.764 4.459 1.00 0.00 H HETATM 133 H24 UNL 1 0.049 7.705 6.236 1.00 0.00 H HETATM 134 H25 UNL 1 -2.374 8.172 6.175 1.00 0.00 H HETATM 135 H26 UNL 1 -2.349 8.151 4.338 1.00 0.00 H HETATM 136 H27 UNL 1 -0.757 10.074 6.117 1.00 0.00 H HETATM 137 H28 UNL 1 -0.731 10.023 4.357 1.00 0.00 H HETATM 138 H29 UNL 1 -3.391 10.096 4.989 1.00 0.00 H HETATM 139 H30 UNL 1 -2.407 11.506 4.653 1.00 0.00 H HETATM 140 H31 UNL 1 0.119 5.712 2.947 1.00 0.00 H HETATM 141 H32 UNL 1 -0.737 5.204 0.231 1.00 0.00 H HETATM 142 H33 UNL 1 0.077 8.189 0.500 1.00 0.00 H HETATM 143 H34 UNL 1 0.190 7.185 -1.032 1.00 0.00 H HETATM 144 H35 UNL 1 2.639 8.339 0.313 1.00 0.00 H HETATM 145 H36 UNL 1 3.420 4.330 1.646 1.00 0.00 H HETATM 146 H37 UNL 1 0.972 4.533 1.099 1.00 0.00 H HETATM 147 H38 UNL 1 -1.810 6.915 -1.528 1.00 0.00 H HETATM 148 H39 UNL 1 -3.480 5.771 -2.757 1.00 0.00 H HETATM 149 H40 UNL 1 -5.752 6.859 -2.916 1.00 0.00 H HETATM 150 H41 UNL 1 -5.810 6.880 -1.072 1.00 0.00 H HETATM 151 H42 UNL 1 -3.865 8.085 -2.805 1.00 0.00 H HETATM 152 H43 UNL 1 -5.853 4.409 -1.497 1.00 0.00 H HETATM 153 H44 UNL 1 -5.740 1.781 -3.181 1.00 0.00 H HETATM 154 H45 UNL 1 -4.002 0.807 -0.884 1.00 0.00 H HETATM 155 H46 UNL 1 -5.340 0.015 -1.778 1.00 0.00 H HETATM 156 H47 UNL 1 -6.977 1.508 -0.647 1.00 0.00 H HETATM 157 H48 UNL 1 -6.222 0.444 1.654 1.00 0.00 H HETATM 158 H49 UNL 1 -6.590 -0.610 0.262 1.00 0.00 H HETATM 159 H50 UNL 1 -4.895 -0.232 0.671 1.00 0.00 H HETATM 160 H51 UNL 1 -4.303 2.629 0.181 1.00 0.00 H HETATM 161 H52 UNL 1 -5.950 3.390 0.623 1.00 0.00 H HETATM 162 H53 UNL 1 -5.197 2.130 1.600 1.00 0.00 H HETATM 163 H54 UNL 1 -3.357 1.810 -4.162 1.00 0.00 H HETATM 164 H55 UNL 1 -1.707 0.255 -4.644 1.00 0.00 H HETATM 165 H56 UNL 1 -2.929 -2.525 -4.127 1.00 0.00 H HETATM 166 H57 UNL 1 -1.953 -2.074 -5.545 1.00 0.00 H HETATM 167 H58 UNL 1 -4.725 -0.837 -4.983 1.00 0.00 H HETATM 168 H59 UNL 1 -3.701 -0.541 -6.421 1.00 0.00 H HETATM 169 H60 UNL 1 -3.660 -2.976 -6.901 1.00 0.00 H HETATM 170 H61 UNL 1 -5.300 -2.235 -6.856 1.00 0.00 H HETATM 171 H62 UNL 1 -7.121 -2.941 -6.548 1.00 0.00 H HETATM 172 H63 UNL 1 -8.060 -3.246 -5.042 1.00 0.00 H HETATM 173 H64 UNL 1 -7.008 -4.443 -3.129 1.00 0.00 H HETATM 174 H65 UNL 1 -5.492 -5.321 -3.533 1.00 0.00 H HETATM 175 H66 UNL 1 -1.055 -2.120 -2.882 1.00 0.00 H HETATM 176 H67 UNL 1 1.662 0.135 -1.372 1.00 0.00 H HETATM 177 H68 UNL 1 0.403 -1.008 0.218 1.00 0.00 H HETATM 178 H69 UNL 1 -0.203 -2.193 -1.059 1.00 0.00 H HETATM 179 H70 UNL 1 2.448 -2.101 0.366 1.00 0.00 H HETATM 180 H71 UNL 1 1.426 -3.544 -0.123 1.00 0.00 H HETATM 181 H72 UNL 1 2.371 -3.648 -2.230 1.00 0.00 H HETATM 182 H73 UNL 1 3.587 -2.565 -1.522 1.00 0.00 H HETATM 183 H74 UNL 1 2.733 -3.019 -5.046 1.00 0.00 H HETATM 184 H75 UNL 1 5.047 -3.131 -5.214 1.00 0.00 H HETATM 185 H76 UNL 1 4.482 -3.279 -3.566 1.00 0.00 H HETATM 186 H77 UNL 1 6.099 -0.971 -4.825 1.00 0.00 H HETATM 187 H78 UNL 1 6.605 -2.256 -3.755 1.00 0.00 H HETATM 188 H79 UNL 1 5.557 -1.240 -1.818 1.00 0.00 H HETATM 189 H80 UNL 1 6.578 -0.146 -2.728 1.00 0.00 H HETATM 190 H81 UNL 1 5.719 2.914 -4.278 1.00 0.00 H HETATM 191 H82 UNL 1 6.724 1.739 -3.363 1.00 0.00 H HETATM 192 H83 UNL 1 2.751 2.434 -3.724 1.00 0.00 H HETATM 193 H84 UNL 1 3.240 2.608 -1.976 1.00 0.00 H HETATM 194 H85 UNL 1 3.502 -0.315 -6.004 1.00 0.00 H HETATM 195 H86 UNL 1 3.937 -0.305 -8.594 1.00 0.00 H HETATM 196 H87 UNL 1 4.010 -2.232 -10.013 1.00 0.00 H HETATM 197 H88 UNL 1 2.730 -1.189 -10.536 1.00 0.00 H HETATM 198 H89 UNL 1 1.714 0.411 -9.386 1.00 0.00 H HETATM 199 H90 UNL 1 1.678 0.273 -7.598 1.00 0.00 H HETATM 200 H91 UNL 1 0.850 -1.962 -9.593 1.00 0.00 H HETATM 201 H92 UNL 1 0.813 -2.090 -7.830 1.00 0.00 H HETATM 202 H93 UNL 1 -1.906 -2.094 -9.751 1.00 0.00 H HETATM 203 H94 UNL 1 -2.584 -1.451 -8.252 1.00 0.00 H HETATM 204 H95 UNL 1 2.133 -6.008 9.059 1.00 0.00 H HETATM 205 H96 UNL 1 1.424 -6.838 7.551 1.00 0.00 H HETATM 206 H97 UNL 1 3.526 -7.923 7.187 1.00 0.00 H HETATM 207 H98 UNL 1 3.345 -7.958 8.971 1.00 0.00 H HETATM 208 H99 UNL 1 4.721 -6.052 9.309 1.00 0.00 H HETATM 209 HA0 UNL 1 5.501 -6.971 7.943 1.00 0.00 H HETATM 210 HA1 UNL 1 4.674 -4.334 7.681 1.00 0.00 H HETATM 211 HA2 UNL 1 3.092 -5.852 4.876 1.00 0.00 H HETATM 212 HA3 UNL 1 5.881 -5.891 3.674 1.00 0.00 H HETATM 213 HA4 UNL 1 4.655 -4.011 3.000 1.00 0.00 H HETATM 214 HA5 UNL 1 3.276 -5.030 2.372 1.00 0.00 H HETATM 215 HA6 UNL 1 6.784 -4.076 1.660 1.00 0.00 H HETATM 216 HA7 UNL 1 7.847 -4.375 -0.526 1.00 0.00 H HETATM 217 HA8 UNL 1 6.665 -5.643 -2.245 1.00 0.00 H HETATM 218 HA9 UNL 1 4.472 -6.629 -1.798 1.00 0.00 H HETATM 219 HB0 UNL 1 3.411 -6.319 0.396 1.00 0.00 H HETATM 220 HB1 UNL 1 6.088 -8.239 1.802 1.00 0.00 H CONECT 1 2 110 111 112 CONECT 2 3 CONECT 3 4 113 114 CONECT 4 5 115 116 CONECT 5 6 89 117 CONECT 6 7 118 CONECT 7 8 8 9 CONECT 9 10 13 119 CONECT 10 11 120 121 CONECT 11 12 122 123 CONECT 12 13 124 125 CONECT 13 14 CONECT 14 15 15 16 CONECT 16 17 126 127 CONECT 17 18 128 CONECT 18 19 19 20 CONECT 20 21 26 129 CONECT 21 22 130 131 CONECT 22 23 132 133 CONECT 23 24 134 135 CONECT 24 25 136 137 CONECT 25 138 139 CONECT 26 27 140 CONECT 27 28 28 29 CONECT 29 30 36 141 CONECT 30 31 142 143 CONECT 31 32 32 35 CONECT 32 33 144 CONECT 33 34 34 CONECT 34 35 145 CONECT 35 146 CONECT 36 37 147 CONECT 37 38 38 39 CONECT 39 40 42 148 CONECT 40 41 149 150 CONECT 41 151 CONECT 42 43 152 CONECT 43 44 44 45 CONECT 45 46 50 153 CONECT 46 47 154 155 CONECT 47 48 49 156 CONECT 48 157 158 159 CONECT 49 160 161 162 CONECT 50 51 163 CONECT 51 52 52 53 CONECT 53 54 61 164 CONECT 54 55 165 166 CONECT 55 56 167 168 CONECT 56 57 169 170 CONECT 57 58 58 CONECT 58 59 60 CONECT 59 171 172 CONECT 60 173 174 CONECT 61 62 175 CONECT 62 63 63 64 CONECT 64 65 68 176 CONECT 65 66 177 178 CONECT 66 67 179 180 CONECT 67 68 181 182 CONECT 68 69 CONECT 69 70 70 71 CONECT 71 72 79 183 CONECT 72 73 184 185 CONECT 73 74 186 187 CONECT 74 75 188 189 CONECT 75 76 76 CONECT 76 77 78 CONECT 77 190 191 CONECT 78 192 193 CONECT 79 80 194 CONECT 80 81 81 82 CONECT 82 83 84 195 CONECT 83 196 197 CONECT 84 85 198 199 CONECT 85 86 200 201 CONECT 86 87 88 88 CONECT 87 202 203 CONECT 89 90 90 91 CONECT 91 92 95 CONECT 92 93 204 205 CONECT 93 94 206 207 CONECT 94 95 208 209 CONECT 95 96 210 CONECT 96 97 97 98 CONECT 98 99 211 CONECT 99 100 107 212 CONECT 100 101 213 214 CONECT 101 102 102 106 CONECT 102 103 215 CONECT 103 104 104 216 CONECT 104 105 217 CONECT 105 106 106 218 CONECT 106 219 CONECT 107 108 108 109 CONECT 109 220 END SMILES for HMDB0012894 (Apelin-13)CSCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1=CC=CC=C1)C(O)=O INCHI for HMDB0012894 (Apelin-13)InChI=1S/C69H111N23O16S/c1-39(2)32-47(86-58(98)44(17-9-26-78-68(73)74)83-63(103)52-20-12-29-91(52)65(105)45(18-10-27-79-69(75)76)84-56(96)42(71)22-23-54(72)94)59(99)89-50(37-93)61(101)87-48(34-41-35-77-38-81-41)60(100)82-43(16-7-8-25-70)57(97)80-36-55(95)90-28-11-19-51(90)62(102)85-46(24-31-109-3)66(106)92-30-13-21-53(92)64(104)88-49(67(107)108)33-40-14-5-4-6-15-40/h4-6,14-15,35,38-39,42-53,93H,7-13,16-34,36-37,70-71H2,1-3H3,(H2,72,94)(H,77,81)(H,80,97)(H,82,100)(H,83,103)(H,84,96)(H,85,102)(H,86,98)(H,87,101)(H,88,104)(H,89,99)(H,107,108)(H4,73,74,78)(H4,75,76,79)/t42-,43+,44-,45-,46+,47-,48-,49+,50-,51+,52+,53-/m0/s1 3D Structure for HMDB0012894 (Apelin-13) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C69H111N23O16S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1550.829 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1549.829985309 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-{[(2S)-1-[(2R)-2-{[(2R)-1-{2-[(2R)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2R)-1-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-5-[(diaminomethylidene)amino]pentanoyl]pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido]hexanamido]acetyl}pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-{[(2S)-1-[(2R)-2-{[(2R)-1-{2-[(2R)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2R)-1-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-5-[(diaminomethylidene)amino]pentanoyl]pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-(3H-imidazol-4-yl)propanamido]hexanamido]acetyl}pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CSCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1=CC=CC=C1)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C69H111N23O16S/c1-39(2)32-47(86-58(98)44(17-9-26-78-68(73)74)83-63(103)52-20-12-29-91(52)65(105)45(18-10-27-79-69(75)76)84-56(96)42(71)22-23-54(72)94)59(99)89-50(37-93)61(101)87-48(34-41-35-77-38-81-41)60(100)82-43(16-7-8-25-70)57(97)80-36-55(95)90-28-11-19-51(90)62(102)85-46(24-31-109-3)66(106)92-30-13-21-53(92)64(104)88-49(67(107)108)33-40-14-5-4-6-15-40/h4-6,14-15,35,38-39,42-53,93H,7-13,16-34,36-37,70-71H2,1-3H3,(H2,72,94)(H,77,81)(H,80,97)(H,82,100)(H,83,103)(H,84,96)(H,85,102)(H,86,98)(H,87,101)(H,88,104)(H,89,99)(H,107,108)(H4,73,74,78)(H4,75,76,79)/t42-,43+,44-,45-,46+,47-,48-,49+,50-,51+,52+,53-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XXCCRHIAIBQDPX-YHQCEEEXSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Pathways |
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| PubChem Compound | 53481538 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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Enzymes
- General function:
- Involved in metallopeptidase activity
- Specific function:
- Carboxypeptidase which converts angiotensin I to angiotensin 1-9, a peptide of unknown function, and angiotensin II to angiotensin 1-7, a vasodilator. Also able to hydrolyze apelin-13 and dynorphin-13 with high efficiency. May be an important regulator of heart function. In case of human coronaviruses SARS and HCoV-NL63 infections, serve as functional receptor for the spike glycoprotein of both coronaviruses.
- Gene Name:
- ACE2
- Uniprot ID:
- Q9BYF1
- Molecular weight:
- 92462.4