Showing NP-Card for 5aTHQ-10a (NP0013937)
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Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 23:13:28 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:15:52 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0013937 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 5aTHQ-10a | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 5aTHQ-10a is found in Streptomyces and Streptomyces nigrescens. Based on a literature review very few articles have been published on 5-(7-methylnonyl)-1,2,3,4-tetrahydroquinoline. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0013937 (5aTHQ-10a)Mrv1652306242119513D 51 52 0 0 0 0 999 V2000 5.7177 0.7941 0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1124 -0.2568 0.1038 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9262 0.2084 -0.6963 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3915 -0.8952 -1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 1.0413 0.0337 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2709 0.5038 1.2155 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4084 -0.6597 1.2055 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1507 -0.7622 0.4710 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0588 -0.6751 -0.9743 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3320 -0.8163 -1.5815 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3167 0.1583 -1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 1.3738 -1.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3532 2.3522 -1.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1134 2.1738 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9860 0.9998 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0985 0.0035 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1186 -1.2286 0.8117 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5543 -1.5667 1.1586 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0464 -0.4947 2.1266 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7751 0.8164 1.5658 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4126 0.7510 2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5377 1.7984 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8460 0.7081 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9316 -1.1545 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9020 -0.5433 -0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3998 0.9298 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6335 -0.5243 -2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1303 -1.8222 -1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2604 -1.1800 -2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 2.0060 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 1.4404 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7805 1.4006 1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0898 0.2721 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 -1.5733 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1178 -0.8677 2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5975 0.0008 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -1.7576 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5066 0.1980 -1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6308 -1.5559 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2505 -0.7190 -2.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7203 -1.8639 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8781 1.5199 -2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4543 3.2783 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7994 2.9665 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6012 -2.0902 0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5833 -1.0070 1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1582 -1.4808 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5772 -2.5535 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1277 -0.6755 2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5515 -0.6216 3.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1761 1.6499 2.0381 H 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 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 11 1 0 0 0 0 20 15 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 6 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 M END 3D MOL for NP0013937 (5aTHQ-10a)RDKit 3D 51 52 0 0 0 0 0 0 0 0999 V2000 5.7177 0.7941 0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1124 -0.2568 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9262 0.2084 -0.6963 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3915 -0.8952 -1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 1.0413 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2709 0.5038 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 -0.6597 1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1507 -0.7622 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0588 -0.6751 -0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 -0.8163 -1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3167 0.1583 -1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 1.3738 -1.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3532 2.3522 -1.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1134 2.1738 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9860 0.9998 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0985 0.0035 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1186 -1.2286 0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5543 -1.5667 1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0464 -0.4947 2.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7751 0.8164 1.5658 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4126 0.7510 2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5377 1.7984 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8460 0.7081 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9316 -1.1545 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9020 -0.5433 -0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3998 0.9298 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6335 -0.5243 -2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1303 -1.8222 -1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2604 -1.1800 -2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 2.0060 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 1.4404 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7805 1.4006 1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0898 0.2721 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 -1.5733 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1178 -0.8677 2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5975 0.0008 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -1.7576 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5066 0.1980 -1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6308 -1.5559 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2505 -0.7190 -2.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7203 -1.8639 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8781 1.5199 -2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4543 3.2783 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7994 2.9665 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6012 -2.0902 0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5833 -1.0070 1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1582 -1.4808 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5772 -2.5535 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1277 -0.6755 2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5515 -0.6216 3.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1761 1.6499 2.0381 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 16 11 1 0 20 15 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 24 1 0 2 25 1 0 3 26 1 6 4 27 1 0 4 28 1 0 4 29 1 0 5 30 1 0 5 31 1 0 6 32 1 0 6 33 1 0 7 34 1 0 7 35 1 0 8 36 1 0 8 37 1 0 9 38 1 0 9 39 1 0 10 40 1 0 10 41 1 0 12 42 1 0 13 43 1 0 14 44 1 0 17 45 1 0 17 46 1 0 18 47 1 0 18 48 1 0 19 49 1 0 19 50 1 0 20 51 1 0 M END 3D SDF for NP0013937 (5aTHQ-10a)Mrv1652306242119513D 51 52 0 0 0 0 999 V2000 5.7177 0.7941 0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1124 -0.2568 0.1038 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9262 0.2084 -0.6963 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3915 -0.8952 -1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 1.0413 0.0337 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2709 0.5038 1.2155 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4084 -0.6597 1.2055 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1507 -0.7622 0.4710 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0588 -0.6751 -0.9743 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3320 -0.8163 -1.5815 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3167 0.1583 -1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 1.3738 -1.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3532 2.3522 -1.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1134 2.1738 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9860 0.9998 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0985 0.0035 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1186 -1.2286 0.8117 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5543 -1.5667 1.1586 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0464 -0.4947 2.1266 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7751 0.8164 1.5658 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4126 0.7510 2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5377 1.7984 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8460 0.7081 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9316 -1.1545 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9020 -0.5433 -0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3998 0.9298 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6335 -0.5243 -2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1303 -1.8222 -1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2604 -1.1800 -2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 2.0060 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 1.4404 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7805 1.4006 1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0898 0.2721 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 -1.5733 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1178 -0.8677 2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5975 0.0008 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -1.7576 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5066 0.1980 -1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6308 -1.5559 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2505 -0.7190 -2.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7203 -1.8639 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8781 1.5199 -2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4543 3.2783 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7994 2.9665 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6012 -2.0902 0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5833 -1.0070 1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1582 -1.4808 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5772 -2.5535 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1277 -0.6755 2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5515 -0.6216 3.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1761 1.6499 2.0381 H 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 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 11 1 0 0 0 0 20 15 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 6 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 M END > <DATABASE_ID> NP0013937 > <DATABASE_NAME> NP-MRD > <SMILES> [H]N1C2=C(C(=C([H])C([H])=C2[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C19H31N/c1-3-16(2)10-6-4-5-7-11-17-12-8-14-19-18(17)13-9-15-20-19/h8,12,14,16,20H,3-7,9-11,13,15H2,1-2H3/t16-/m1/s1 > <INCHI_KEY> YLCWZFUMYQIMQJ-UHFFFAOYSA-N > <FORMULA> C19H31N > <MOLECULAR_WEIGHT> 273.464 > <EXACT_MASS> 273.245650002 > <JCHEM_ACCEPTOR_COUNT> 1 > <JCHEM_ATOM_COUNT> 51 > <JCHEM_AVERAGE_POLARIZABILITY> 34.852913353139016 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 5-[(7R)-7-methylnonyl]-1,2,3,4-tetrahydroquinoline > <ALOGPS_LOGP> 7.14 > <JCHEM_LOGP> 6.287470920333334 > <ALOGPS_LOGS> -6.00 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> 5.010097309637044 > <JCHEM_POLAR_SURFACE_AREA> 12.03 > <JCHEM_REFRACTIVITY> 90.56019999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.73e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> 5-[(7R)-7-methylnonyl]-1,2,3,4-tetrahydroquinoline > <JCHEM_VEBER_RULE> 1 $$$$ 3D-SDF for NP0013937 (5aTHQ-10a)RDKit 3D 51 52 0 0 0 0 0 0 0 0999 V2000 5.7177 0.7941 0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1124 -0.2568 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9262 0.2084 -0.6963 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3915 -0.8952 -1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 1.0413 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2709 0.5038 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 -0.6597 1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1507 -0.7622 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0588 -0.6751 -0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 -0.8163 -1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3167 0.1583 -1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 1.3738 -1.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3532 2.3522 -1.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1134 2.1738 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9860 0.9998 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0985 0.0035 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1186 -1.2286 0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5543 -1.5667 1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0464 -0.4947 2.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7751 0.8164 1.5658 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4126 0.7510 2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5377 1.7984 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8460 0.7081 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9316 -1.1545 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9020 -0.5433 -0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3998 0.9298 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6335 -0.5243 -2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1303 -1.8222 -1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2604 -1.1800 -2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 2.0060 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 1.4404 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7805 1.4006 1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0898 0.2721 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 -1.5733 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1178 -0.8677 2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5975 0.0008 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -1.7576 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5066 0.1980 -1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6308 -1.5559 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2505 -0.7190 -2.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7203 -1.8639 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8781 1.5199 -2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4543 3.2783 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7994 2.9665 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6012 -2.0902 0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5833 -1.0070 1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1582 -1.4808 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5772 -2.5535 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1277 -0.6755 2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5515 -0.6216 3.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1761 1.6499 2.0381 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 16 11 1 0 20 15 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 24 1 0 2 25 1 0 3 26 1 6 4 27 1 0 4 28 1 0 4 29 1 0 5 30 1 0 5 31 1 0 6 32 1 0 6 33 1 0 7 34 1 0 7 35 1 0 8 36 1 0 8 37 1 0 9 38 1 0 9 39 1 0 10 40 1 0 10 41 1 0 12 42 1 0 13 43 1 0 14 44 1 0 17 45 1 0 17 46 1 0 18 47 1 0 18 48 1 0 19 49 1 0 19 50 1 0 20 51 1 0 M END PDB for NP0013937 (5aTHQ-10a)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 5.718 0.794 0.978 0.00 0.00 C+0 HETATM 2 C UNK 0 5.112 -0.257 0.104 0.00 0.00 C+0 HETATM 3 C UNK 0 3.926 0.208 -0.696 0.00 0.00 C+0 HETATM 4 C UNK 0 3.392 -0.895 -1.552 0.00 0.00 C+0 HETATM 5 C UNK 0 2.947 1.041 0.034 0.00 0.00 C+0 HETATM 6 C UNK 0 2.271 0.504 1.216 0.00 0.00 C+0 HETATM 7 C UNK 0 1.408 -0.660 1.206 0.00 0.00 C+0 HETATM 8 C UNK 0 0.151 -0.762 0.471 0.00 0.00 C+0 HETATM 9 C UNK 0 0.059 -0.675 -0.974 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.332 -0.816 -1.581 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.317 0.158 -1.135 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.478 1.374 -1.825 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.353 2.352 -1.416 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.113 2.174 -0.300 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.986 1.000 0.401 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.099 0.004 -0.013 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.119 -1.229 0.812 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.554 -1.567 1.159 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.046 -0.495 2.127 0.00 0.00 C+0 HETATM 20 N UNK 0 -4.775 0.816 1.566 0.00 0.00 N+0 HETATM 21 H UNK 0 5.413 0.751 2.040 0.00 0.00 H+0 HETATM 22 H UNK 0 5.538 1.798 0.529 0.00 0.00 H+0 HETATM 23 H UNK 0 6.846 0.708 1.018 0.00 0.00 H+0 HETATM 24 H UNK 0 4.932 -1.155 0.703 0.00 0.00 H+0 HETATM 25 H UNK 0 5.902 -0.543 -0.651 0.00 0.00 H+0 HETATM 26 H UNK 0 4.400 0.930 -1.457 0.00 0.00 H+0 HETATM 27 H UNK 0 2.634 -0.524 -2.282 0.00 0.00 H+0 HETATM 28 H UNK 0 3.130 -1.822 -1.052 0.00 0.00 H+0 HETATM 29 H UNK 0 4.260 -1.180 -2.233 0.00 0.00 H+0 HETATM 30 H UNK 0 3.526 2.006 0.301 0.00 0.00 H+0 HETATM 31 H UNK 0 2.209 1.440 -0.691 0.00 0.00 H+0 HETATM 32 H UNK 0 1.781 1.401 1.765 0.00 0.00 H+0 HETATM 33 H UNK 0 3.090 0.272 1.997 0.00 0.00 H+0 HETATM 34 H UNK 0 2.059 -1.573 1.015 0.00 0.00 H+0 HETATM 35 H UNK 0 1.118 -0.868 2.311 0.00 0.00 H+0 HETATM 36 H UNK 0 -0.598 0.001 0.897 0.00 0.00 H+0 HETATM 37 H UNK 0 -0.309 -1.758 0.787 0.00 0.00 H+0 HETATM 38 H UNK 0 0.507 0.198 -1.485 0.00 0.00 H+0 HETATM 39 H UNK 0 0.631 -1.556 -1.430 0.00 0.00 H+0 HETATM 40 H UNK 0 -1.250 -0.719 -2.708 0.00 0.00 H+0 HETATM 41 H UNK 0 -1.720 -1.864 -1.463 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.878 1.520 -2.709 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.454 3.278 -1.968 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.799 2.966 0.003 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.601 -2.090 0.342 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.583 -1.007 1.755 0.00 0.00 H+0 HETATM 47 H UNK 0 -5.158 -1.481 0.236 0.00 0.00 H+0 HETATM 48 H UNK 0 -4.577 -2.554 1.629 0.00 0.00 H+0 HETATM 49 H UNK 0 -6.128 -0.676 2.282 0.00 0.00 H+0 HETATM 50 H UNK 0 -4.551 -0.622 3.117 0.00 0.00 H+0 HETATM 51 H UNK 0 -5.176 1.650 2.038 0.00 0.00 H+0 CONECT 1 2 21 22 23 CONECT 2 1 3 24 25 CONECT 3 2 4 5 26 CONECT 4 3 27 28 29 CONECT 5 3 6 30 31 CONECT 6 5 7 32 33 CONECT 7 6 8 34 35 CONECT 8 7 9 36 37 CONECT 9 8 10 38 39 CONECT 10 9 11 40 41 CONECT 11 10 12 16 CONECT 12 11 13 42 CONECT 13 12 14 43 CONECT 14 13 15 44 CONECT 15 14 16 20 CONECT 16 15 17 11 CONECT 17 16 18 45 46 CONECT 18 17 19 47 48 CONECT 19 18 20 49 50 CONECT 20 19 15 51 CONECT 21 1 CONECT 22 1 CONECT 23 1 CONECT 24 2 CONECT 25 2 CONECT 26 3 CONECT 27 4 CONECT 28 4 CONECT 29 4 CONECT 30 5 CONECT 31 5 CONECT 32 6 CONECT 33 6 CONECT 34 7 CONECT 35 7 CONECT 36 8 CONECT 37 8 CONECT 38 9 CONECT 39 9 CONECT 40 10 CONECT 41 10 CONECT 42 12 CONECT 43 13 CONECT 44 14 CONECT 45 17 CONECT 46 17 CONECT 47 18 CONECT 48 18 CONECT 49 19 CONECT 50 19 CONECT 51 20 MASTER 0 0 0 0 0 0 0 0 51 0 104 0 END SMILES for NP0013937 (5aTHQ-10a)[H]N1C2=C(C(=C([H])C([H])=C2[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] INCHI for NP0013937 (5aTHQ-10a)InChI=1S/C19H31N/c1-3-16(2)10-6-4-5-7-11-17-12-8-14-19-18(17)13-9-15-20-19/h8,12,14,16,20H,3-7,9-11,13,15H2,1-2H3/t16-/m1/s1 3D Structure for NP0013937 (5aTHQ-10a) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C19H31N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 273.4640 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 273.24565 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 5-[(7R)-7-methylnonyl]-1,2,3,4-tetrahydroquinoline | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 5-[(7R)-7-methylnonyl]-1,2,3,4-tetrahydroquinoline | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(C)CCCCCCC1=C2CCCNC2=CC=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C19H31N/c1-3-16(2)10-6-4-5-7-11-17-12-8-14-19-18(17)13-9-15-20-19/h8,12,14,16,20H,3-7,9-11,13,15H2,1-2H3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YLCWZFUMYQIMQJ-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA017164 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78435059 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139587869 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |