Showing metabocard for Octenidine (HMDB0255907)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Detected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-09-11 15:53:35 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2021-09-26 23:11:08 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0255907 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Octenidine | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Octenidine belongs to the class of organic compounds known as dihydropyridines. Dihydropyridines are compounds containing a dihydropyridine moiety, which is a semi-saturated pyridine derivative with two double bonds. Based on a literature review very few articles have been published on Octenidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Octenidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Octenidine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0255907 (Octenidine)Mrv1652306031606582D 40 41 0 0 0 0 999 V2000 17.1473 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 12 11 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 9 1 0 0 0 0 16 10 1 0 0 0 0 17 13 1 0 0 0 0 18 14 1 0 0 0 0 19 15 1 0 0 0 0 20 16 1 0 0 0 0 21 17 1 0 0 0 0 22 18 1 0 0 0 0 27 19 1 0 0 0 0 28 20 1 0 0 0 0 29 21 1 0 0 0 0 30 22 1 0 0 0 0 31 23 2 0 0 0 0 32 24 2 0 0 0 0 33 25 2 0 0 0 0 34 26 2 0 0 0 0 35 23 1 0 0 0 0 35 24 1 0 0 0 0 36 25 1 0 0 0 0 36 26 1 0 0 0 0 37 27 1 0 0 0 0 37 35 2 0 0 0 0 38 28 1 0 0 0 0 38 36 2 0 0 0 0 39 29 1 0 0 0 0 39 31 1 0 0 0 0 39 32 1 0 0 0 0 40 30 1 0 0 0 0 40 33 1 0 0 0 0 40 34 1 0 0 0 0 M END 3D MOL for HMDB0255907 (Octenidine)HMDB0255907 RDKit 3D Octenidine 102103 0 0 0 0 0 0 0 0999 V2000 -14.0599 2.0081 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9735 0.9419 1.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1182 -0.2924 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1191 -1.3343 1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7520 -1.0935 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8468 -0.4538 1.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4369 -0.2063 0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4919 0.7106 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3305 1.0651 -0.8850 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1337 0.8772 -0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4033 0.0833 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0070 -0.0333 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3454 0.6396 -1.1315 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9215 0.5026 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1239 1.4882 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6519 1.2893 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 -0.0617 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3314 -0.2075 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 -1.5841 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0877 -1.9833 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8052 -2.0969 -1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0014 -0.9714 -2.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7249 0.2327 -1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0738 0.0646 -1.2487 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4036 -0.1921 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7418 -0.3777 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7611 -0.2992 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9815 -0.4700 -0.1564 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9977 -0.3720 -1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4067 -0.3401 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6864 -1.5551 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0080 -1.6828 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5452 -0.7979 1.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7272 0.6487 1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4111 1.3017 2.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5357 2.7686 2.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3907 -0.0318 -1.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0566 0.1468 -2.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0194 1.4365 -1.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3794 1.5673 -1.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6618 2.8992 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4616 1.6504 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3689 2.3337 2.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0030 1.3816 2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6841 0.6602 3.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5084 0.0499 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0788 -0.8630 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5786 -2.2394 0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0558 -1.8584 2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2899 -2.0841 0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8268 -0.4982 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6099 -1.3233 2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1684 0.3524 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8518 0.1851 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0879 -1.2351 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1796 0.2584 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1046 1.6237 0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9061 -0.4765 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5320 -0.6942 0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6052 -0.5209 -0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6777 0.5788 -2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3752 1.3680 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3711 2.5463 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0545 2.0946 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3921 1.3692 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3725 -0.2807 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6148 -0.8243 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8657 0.5746 0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4370 -0.1131 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 -2.3677 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2259 -1.7380 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1907 -3.0071 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 -1.3220 0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2314 -2.8874 -1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7669 -2.6719 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0979 -0.7476 -2.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6881 -1.4092 -2.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 1.0061 -2.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1187 0.6957 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6680 -0.2663 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9998 -0.5862 1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8765 0.6223 -1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8613 -1.1815 -1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0921 -0.3226 -1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4764 0.5735 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4999 -2.4871 -0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9153 -1.6999 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7962 -1.7786 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0622 -2.7506 1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5909 -1.1937 2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9967 -0.9086 2.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3274 0.9572 0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7472 1.1847 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4120 0.8581 2.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7997 1.1565 3.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3846 3.2420 3.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6952 2.8593 1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5851 3.3122 2.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1498 0.0416 -2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8520 0.3566 -3.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5099 2.0065 -2.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9250 2.2029 -2.5249 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 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 3 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 27 37 1 0 37 38 2 0 13 39 1 0 39 40 2 0 40 10 1 0 38 24 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 0 2 45 1 0 3 46 1 0 3 47 1 0 4 48 1 0 4 49 1 0 5 50 1 0 5 51 1 0 6 52 1 0 6 53 1 0 7 54 1 0 7 55 1 0 8 56 1 0 8 57 1 0 11 58 1 0 12 59 1 0 14 60 1 0 14 61 1 0 15 62 1 0 15 63 1 0 16 64 1 0 16 65 1 0 17 66 1 0 17 67 1 0 18 68 1 0 18 69 1 0 19 70 1 0 19 71 1 0 20 72 1 0 20 73 1 0 21 74 1 0 21 75 1 0 22 76 1 0 22 77 1 0 23 78 1 0 23 79 1 0 25 80 1 0 26 81 1 0 29 82 1 0 29 83 1 0 30 84 1 0 30 85 1 0 31 86 1 0 31 87 1 0 32 88 1 0 32 89 1 0 33 90 1 0 33 91 1 0 34 92 1 0 34 93 1 0 35 94 1 0 35 95 1 0 36 96 1 0 36 97 1 0 36 98 1 0 37 99 1 0 38100 1 0 39101 1 0 40102 1 0 M END 3D SDF for HMDB0255907 (Octenidine)Mrv1652306031606582D 40 41 0 0 0 0 999 V2000 17.1473 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 12 11 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 9 1 0 0 0 0 16 10 1 0 0 0 0 17 13 1 0 0 0 0 18 14 1 0 0 0 0 19 15 1 0 0 0 0 20 16 1 0 0 0 0 21 17 1 0 0 0 0 22 18 1 0 0 0 0 27 19 1 0 0 0 0 28 20 1 0 0 0 0 29 21 1 0 0 0 0 30 22 1 0 0 0 0 31 23 2 0 0 0 0 32 24 2 0 0 0 0 33 25 2 0 0 0 0 34 26 2 0 0 0 0 35 23 1 0 0 0 0 35 24 1 0 0 0 0 36 25 1 0 0 0 0 36 26 1 0 0 0 0 37 27 1 0 0 0 0 37 35 2 0 0 0 0 38 28 1 0 0 0 0 38 36 2 0 0 0 0 39 29 1 0 0 0 0 39 31 1 0 0 0 0 39 32 1 0 0 0 0 40 30 1 0 0 0 0 40 33 1 0 0 0 0 40 34 1 0 0 0 0 M END > <DATABASE_ID> HMDB0255907 > <DATABASE_NAME> hmdb > <SMILES> CCCCCCCCN=C1C=CN(CCCCCCCCCCN2C=CC(C=C2)=NCCCCCCCC)C=C1 > <INCHI_IDENTIFIER> InChI=1S/C36H62N4/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2/h23-26,31-34H,3-22,27-30H2,1-2H3 > <INCHI_KEY> ZVXNYZWXUADSRV-UHFFFAOYSA-N > <FORMULA> C36H62N4 > <MOLECULAR_WEIGHT> 550.92 > <EXACT_MASS> 550.497448012 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 102 > <JCHEM_AVERAGE_POLARIZABILITY> 75.44645708545636 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> N-(1-{10-[4-(octylimino)-1,4-dihydropyridin-1-yl]decyl}-1,4-dihydropyridin-4-ylidene)octan-1-amine > <ALOGPS_LOGP> 8.23 > <JCHEM_LOGP> 11.063831140000001 > <ALOGPS_LOGS> -7.33 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 2 > <JCHEM_PKA_STRONGEST_BASIC> 10.887771038279512 > <JCHEM_POLAR_SURFACE_AREA> 31.200000000000003 > <JCHEM_REFRACTIVITY> 179.43199999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 25 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.60e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> N-(1-{10-[4-(octylimino)pyridin-1-yl]decyl}pyridin-4-ylidene)octan-1-amine > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0255907 (Octenidine)HMDB0255907 RDKit 3D Octenidine 102103 0 0 0 0 0 0 0 0999 V2000 -14.0599 2.0081 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9735 0.9419 1.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1182 -0.2924 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1191 -1.3343 1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7520 -1.0935 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8468 -0.4538 1.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4369 -0.2063 0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4919 0.7106 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3305 1.0651 -0.8850 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1337 0.8772 -0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4033 0.0833 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0070 -0.0333 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3454 0.6396 -1.1315 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9215 0.5026 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1239 1.4882 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6519 1.2893 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 -0.0617 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3314 -0.2075 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 -1.5841 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0877 -1.9833 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8052 -2.0969 -1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0014 -0.9714 -2.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7249 0.2327 -1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0738 0.0646 -1.2487 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4036 -0.1921 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7418 -0.3777 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7611 -0.2992 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9815 -0.4700 -0.1564 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9977 -0.3720 -1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4067 -0.3401 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6864 -1.5551 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0080 -1.6828 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5452 -0.7979 1.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7272 0.6487 1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4111 1.3017 2.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5357 2.7686 2.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3907 -0.0318 -1.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0566 0.1468 -2.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0194 1.4365 -1.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3794 1.5673 -1.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6618 2.8992 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4616 1.6504 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3689 2.3337 2.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0030 1.3816 2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6841 0.6602 3.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5084 0.0499 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0788 -0.8630 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5786 -2.2394 0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0558 -1.8584 2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2899 -2.0841 0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8268 -0.4982 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6099 -1.3233 2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1684 0.3524 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8518 0.1851 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0879 -1.2351 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1796 0.2584 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1046 1.6237 0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9061 -0.4765 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5320 -0.6942 0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6052 -0.5209 -0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6777 0.5788 -2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3752 1.3680 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3711 2.5463 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0545 2.0946 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3921 1.3692 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3725 -0.2807 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6148 -0.8243 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8657 0.5746 0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4370 -0.1131 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 -2.3677 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2259 -1.7380 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1907 -3.0071 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 -1.3220 0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2314 -2.8874 -1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7669 -2.6719 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0979 -0.7476 -2.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6881 -1.4092 -2.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 1.0061 -2.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1187 0.6957 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6680 -0.2663 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9998 -0.5862 1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8765 0.6223 -1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8613 -1.1815 -1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0921 -0.3226 -1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4764 0.5735 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4999 -2.4871 -0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9153 -1.6999 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7962 -1.7786 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0622 -2.7506 1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5909 -1.1937 2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9967 -0.9086 2.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3274 0.9572 0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7472 1.1847 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4120 0.8581 2.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7997 1.1565 3.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3846 3.2420 3.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6952 2.8593 1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5851 3.3122 2.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1498 0.0416 -2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8520 0.3566 -3.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5099 2.0065 -2.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9250 2.2029 -2.5249 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 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 3 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 27 37 1 0 37 38 2 0 13 39 1 0 39 40 2 0 40 10 1 0 38 24 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 0 2 45 1 0 3 46 1 0 3 47 1 0 4 48 1 0 4 49 1 0 5 50 1 0 5 51 1 0 6 52 1 0 6 53 1 0 7 54 1 0 7 55 1 0 8 56 1 0 8 57 1 0 11 58 1 0 12 59 1 0 14 60 1 0 14 61 1 0 15 62 1 0 15 63 1 0 16 64 1 0 16 65 1 0 17 66 1 0 17 67 1 0 18 68 1 0 18 69 1 0 19 70 1 0 19 71 1 0 20 72 1 0 20 73 1 0 21 74 1 0 21 75 1 0 22 76 1 0 22 77 1 0 23 78 1 0 23 79 1 0 25 80 1 0 26 81 1 0 29 82 1 0 29 83 1 0 30 84 1 0 30 85 1 0 31 86 1 0 31 87 1 0 32 88 1 0 32 89 1 0 33 90 1 0 33 91 1 0 34 92 1 0 34 93 1 0 35 94 1 0 35 95 1 0 36 96 1 0 36 97 1 0 36 98 1 0 37 99 1 0 38100 1 0 39101 1 0 40102 1 0 M END PDB for HMDB0255907 (Octenidine)HEADER PROTEIN 03-JUN-16 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 03-JUN-16 0 HETATM 1 C UNK 0 32.008 -3.080 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.002 9.240 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 30.675 -2.310 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.668 8.470 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 29.341 -3.080 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.668 6.930 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 28.007 -2.310 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.335 6.160 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 26.674 -3.080 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.335 4.620 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 10.669 0.000 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 9.336 -0.770 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 12.003 -0.770 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 8.002 0.000 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 25.340 -2.310 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.001 3.850 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 13.337 0.000 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 24.006 -3.080 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.001 2.310 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 14.670 -0.770 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 5.335 0.000 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 20.005 -0.770 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 18.672 -3.080 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.000 0.000 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 1.334 2.310 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 22.673 -2.310 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.667 1.540 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 16.004 0.000 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 18.672 0.000 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 17.338 -2.310 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 2.667 1.540 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 20.005 -2.310 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 0.000 1.540 0.000 0.00 0.00 C+0 HETATM 37 N UNK 0 21.339 -3.080 0.000 0.00 0.00 N+0 HETATM 38 N UNK 0 -1.334 2.310 0.000 0.00 0.00 N+0 HETATM 39 N UNK 0 17.338 -0.770 0.000 0.00 0.00 N+0 HETATM 40 N UNK 0 2.667 0.000 0.000 0.00 0.00 N+0 CONECT 1 3 CONECT 2 4 CONECT 3 1 5 CONECT 4 2 6 CONECT 5 3 7 CONECT 6 4 8 CONECT 7 5 9 CONECT 8 6 10 CONECT 9 7 15 CONECT 10 8 16 CONECT 11 12 13 CONECT 12 11 14 CONECT 13 11 17 CONECT 14 12 18 CONECT 15 9 19 CONECT 16 10 20 CONECT 17 13 21 CONECT 18 14 22 CONECT 19 15 27 CONECT 20 16 28 CONECT 21 17 29 CONECT 22 18 30 CONECT 23 31 35 CONECT 24 32 35 CONECT 25 33 36 CONECT 26 34 36 CONECT 27 19 37 CONECT 28 20 38 CONECT 29 21 39 CONECT 30 22 40 CONECT 31 23 39 CONECT 32 24 39 CONECT 33 25 40 CONECT 34 26 40 CONECT 35 23 24 37 CONECT 36 25 26 38 CONECT 37 27 35 CONECT 38 28 36 CONECT 39 29 31 32 CONECT 40 30 33 34 MASTER 0 0 0 0 0 0 0 0 40 0 82 0 END 3D PDB for HMDB0255907 (Octenidine)COMPND HMDB0255907 HETATM 1 C1 UNL 1 -14.060 2.008 1.420 1.00 0.00 C HETATM 2 C2 UNL 1 -14.973 0.942 1.935 1.00 0.00 C HETATM 3 C3 UNL 1 -15.118 -0.292 1.167 1.00 0.00 C HETATM 4 C4 UNL 1 -14.119 -1.334 1.004 1.00 0.00 C HETATM 5 C5 UNL 1 -12.752 -1.093 0.518 1.00 0.00 C HETATM 6 C6 UNL 1 -11.847 -0.454 1.493 1.00 0.00 C HETATM 7 C7 UNL 1 -10.437 -0.206 0.919 1.00 0.00 C HETATM 8 C8 UNL 1 -10.492 0.711 -0.251 1.00 0.00 C HETATM 9 N1 UNL 1 -9.331 1.065 -0.885 1.00 0.00 N HETATM 10 C9 UNL 1 -8.134 0.877 -0.875 1.00 0.00 C HETATM 11 C10 UNL 1 -7.403 0.083 -0.054 1.00 0.00 C HETATM 12 C11 UNL 1 -6.007 -0.033 -0.185 1.00 0.00 C HETATM 13 N2 UNL 1 -5.345 0.640 -1.131 1.00 0.00 N HETATM 14 C12 UNL 1 -3.922 0.503 -1.251 1.00 0.00 C HETATM 15 C13 UNL 1 -3.124 1.488 -0.455 1.00 0.00 C HETATM 16 C14 UNL 1 -1.652 1.289 -0.624 1.00 0.00 C HETATM 17 C15 UNL 1 -1.197 -0.062 -0.179 1.00 0.00 C HETATM 18 C16 UNL 1 0.331 -0.207 -0.386 1.00 0.00 C HETATM 19 C17 UNL 1 0.656 -1.584 0.102 1.00 0.00 C HETATM 20 C18 UNL 1 2.088 -1.983 0.055 1.00 0.00 C HETATM 21 C19 UNL 1 2.805 -2.097 -1.210 1.00 0.00 C HETATM 22 C20 UNL 1 3.001 -0.971 -2.124 1.00 0.00 C HETATM 23 C21 UNL 1 3.725 0.233 -1.647 1.00 0.00 C HETATM 24 N3 UNL 1 5.074 0.065 -1.249 1.00 0.00 N HETATM 25 C22 UNL 1 5.404 -0.192 0.014 1.00 0.00 C HETATM 26 C23 UNL 1 6.742 -0.378 0.401 1.00 0.00 C HETATM 27 C24 UNL 1 7.761 -0.299 -0.518 1.00 0.00 C HETATM 28 N4 UNL 1 8.982 -0.470 -0.156 1.00 0.00 N HETATM 29 C25 UNL 1 9.998 -0.372 -1.186 1.00 0.00 C HETATM 30 C26 UNL 1 11.407 -0.340 -0.579 1.00 0.00 C HETATM 31 C27 UNL 1 11.686 -1.555 0.211 1.00 0.00 C HETATM 32 C28 UNL 1 13.008 -1.683 0.812 1.00 0.00 C HETATM 33 C29 UNL 1 13.545 -0.798 1.836 1.00 0.00 C HETATM 34 C30 UNL 1 13.727 0.649 1.601 1.00 0.00 C HETATM 35 C31 UNL 1 14.411 1.302 2.848 1.00 0.00 C HETATM 36 C32 UNL 1 14.536 2.769 2.477 1.00 0.00 C HETATM 37 C33 UNL 1 7.391 -0.032 -1.817 1.00 0.00 C HETATM 38 C34 UNL 1 6.057 0.147 -2.168 1.00 0.00 C HETATM 39 C35 UNL 1 -6.019 1.437 -1.967 1.00 0.00 C HETATM 40 C36 UNL 1 -7.379 1.567 -1.860 1.00 0.00 C HETATM 41 H1 UNL 1 -14.662 2.899 1.052 1.00 0.00 H HETATM 42 H2 UNL 1 -13.462 1.650 0.568 1.00 0.00 H HETATM 43 H3 UNL 1 -13.369 2.334 2.216 1.00 0.00 H HETATM 44 H4 UNL 1 -16.003 1.382 2.098 1.00 0.00 H HETATM 45 H5 UNL 1 -14.684 0.660 3.009 1.00 0.00 H HETATM 46 H6 UNL 1 -15.508 0.050 0.111 1.00 0.00 H HETATM 47 H7 UNL 1 -16.079 -0.863 1.542 1.00 0.00 H HETATM 48 H8 UNL 1 -14.579 -2.239 0.428 1.00 0.00 H HETATM 49 H9 UNL 1 -14.056 -1.858 2.051 1.00 0.00 H HETATM 50 H10 UNL 1 -12.290 -2.084 0.192 1.00 0.00 H HETATM 51 H11 UNL 1 -12.827 -0.498 -0.446 1.00 0.00 H HETATM 52 H12 UNL 1 -11.610 -1.323 2.248 1.00 0.00 H HETATM 53 H13 UNL 1 -12.168 0.352 2.111 1.00 0.00 H HETATM 54 H14 UNL 1 -9.852 0.185 1.763 1.00 0.00 H HETATM 55 H15 UNL 1 -10.088 -1.235 0.651 1.00 0.00 H HETATM 56 H16 UNL 1 -11.180 0.258 -1.039 1.00 0.00 H HETATM 57 H17 UNL 1 -11.105 1.624 0.105 1.00 0.00 H HETATM 58 H18 UNL 1 -7.906 -0.477 0.723 1.00 0.00 H HETATM 59 H19 UNL 1 -5.532 -0.694 0.526 1.00 0.00 H HETATM 60 H20 UNL 1 -3.605 -0.521 -0.886 1.00 0.00 H HETATM 61 H21 UNL 1 -3.678 0.579 -2.348 1.00 0.00 H HETATM 62 H22 UNL 1 -3.375 1.368 0.618 1.00 0.00 H HETATM 63 H23 UNL 1 -3.371 2.546 -0.707 1.00 0.00 H HETATM 64 H24 UNL 1 -1.055 2.095 -0.134 1.00 0.00 H HETATM 65 H25 UNL 1 -1.392 1.369 -1.713 1.00 0.00 H HETATM 66 H26 UNL 1 -1.372 -0.281 0.882 1.00 0.00 H HETATM 67 H27 UNL 1 -1.615 -0.824 -0.882 1.00 0.00 H HETATM 68 H28 UNL 1 0.866 0.575 0.157 1.00 0.00 H HETATM 69 H29 UNL 1 0.437 -0.113 -1.478 1.00 0.00 H HETATM 70 H30 UNL 1 0.103 -2.368 -0.505 1.00 0.00 H HETATM 71 H31 UNL 1 0.226 -1.738 1.133 1.00 0.00 H HETATM 72 H32 UNL 1 2.191 -3.007 0.584 1.00 0.00 H HETATM 73 H33 UNL 1 2.607 -1.322 0.813 1.00 0.00 H HETATM 74 H34 UNL 1 2.231 -2.887 -1.826 1.00 0.00 H HETATM 75 H35 UNL 1 3.767 -2.672 -1.012 1.00 0.00 H HETATM 76 H36 UNL 1 2.098 -0.748 -2.712 1.00 0.00 H HETATM 77 H37 UNL 1 3.688 -1.409 -2.963 1.00 0.00 H HETATM 78 H38 UNL 1 3.713 1.006 -2.466 1.00 0.00 H HETATM 79 H39 UNL 1 3.119 0.696 -0.829 1.00 0.00 H HETATM 80 H40 UNL 1 4.668 -0.266 0.829 1.00 0.00 H HETATM 81 H41 UNL 1 7.000 -0.586 1.430 1.00 0.00 H HETATM 82 H42 UNL 1 9.876 0.622 -1.674 1.00 0.00 H HETATM 83 H43 UNL 1 9.861 -1.182 -1.903 1.00 0.00 H HETATM 84 H44 UNL 1 12.092 -0.323 -1.464 1.00 0.00 H HETATM 85 H45 UNL 1 11.476 0.574 0.008 1.00 0.00 H HETATM 86 H46 UNL 1 11.500 -2.487 -0.429 1.00 0.00 H HETATM 87 H47 UNL 1 10.915 -1.700 1.042 1.00 0.00 H HETATM 88 H48 UNL 1 13.796 -1.779 -0.017 1.00 0.00 H HETATM 89 H49 UNL 1 13.062 -2.751 1.266 1.00 0.00 H HETATM 90 H50 UNL 1 14.591 -1.194 2.106 1.00 0.00 H HETATM 91 H51 UNL 1 12.997 -0.909 2.824 1.00 0.00 H HETATM 92 H52 UNL 1 14.327 0.957 0.750 1.00 0.00 H HETATM 93 H53 UNL 1 12.747 1.185 1.612 1.00 0.00 H HETATM 94 H54 UNL 1 15.412 0.858 2.879 1.00 0.00 H HETATM 95 H55 UNL 1 13.800 1.157 3.737 1.00 0.00 H HETATM 96 H56 UNL 1 15.385 3.242 3.025 1.00 0.00 H HETATM 97 H57 UNL 1 14.695 2.859 1.385 1.00 0.00 H HETATM 98 H58 UNL 1 13.585 3.312 2.708 1.00 0.00 H HETATM 99 H59 UNL 1 8.150 0.042 -2.586 1.00 0.00 H HETATM 100 H60 UNL 1 5.852 0.357 -3.229 1.00 0.00 H HETATM 101 H61 UNL 1 -5.510 2.006 -2.759 1.00 0.00 H HETATM 102 H62 UNL 1 -7.925 2.203 -2.525 1.00 0.00 H CONECT 1 2 41 42 43 CONECT 2 3 44 45 CONECT 3 4 46 47 CONECT 4 5 48 49 CONECT 5 6 50 51 CONECT 6 7 52 53 CONECT 7 8 54 55 CONECT 8 9 56 57 CONECT 9 10 10 CONECT 10 11 40 CONECT 11 12 12 58 CONECT 12 13 59 CONECT 13 14 39 CONECT 14 15 60 61 CONECT 15 16 62 63 CONECT 16 17 64 65 CONECT 17 18 66 67 CONECT 18 19 68 69 CONECT 19 20 70 71 CONECT 20 21 72 73 CONECT 21 22 74 75 CONECT 22 23 76 77 CONECT 23 24 78 79 CONECT 24 25 38 CONECT 25 26 26 80 CONECT 26 27 81 CONECT 27 28 28 37 CONECT 28 29 CONECT 29 30 82 83 CONECT 30 31 84 85 CONECT 31 32 86 87 CONECT 32 33 88 89 CONECT 33 34 90 91 CONECT 34 35 92 93 CONECT 35 36 94 95 CONECT 36 96 97 98 CONECT 37 38 38 99 CONECT 38 100 CONECT 39 40 40 101 CONECT 40 102 END INCHI for HMDB0255907 (Octenidine)InChI=1S/C36H62N4/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2/h23-26,31-34H,3-22,27-30H2,1-2H3 3D Structure for HMDB0255907 (Octenidine) | 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Synonyms |
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Chemical Formula | C36H62N4 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 550.92 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 550.497448012 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | N-(1-{10-[4-(octylimino)-1,4-dihydropyridin-1-yl]decyl}-1,4-dihydropyridin-4-ylidene)octan-1-amine | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | N-(1-{10-[4-(octylimino)pyridin-1-yl]decyl}pyridin-4-ylidene)octan-1-amine | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCCN=C1C=CN(CCCCCCCCCCN2C=CC(C=C2)=NCCCCCCCC)C=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H62N4/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2/h23-26,31-34H,3-22,27-30H2,1-2H3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZVXNYZWXUADSRV-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as dihydropyridines. Dihydropyridines are compounds containing a dihydropyridine moiety, which is a semi-saturated pyridine derivative with two double bonds. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Organoheterocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Pyridines and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Hydropyridines | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Dihydropyridines | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesUnderivatized
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Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations |
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Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | DB12624 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 46371 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Octenidine dihydrochloride | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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