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Showing NP-Card for 16-methyloxazolomycin (NP0023627)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 08:41:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:42:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0023627 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 16-methyloxazolomycin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 16-methyloxazolomycin is found in Streptomyces sp. and Streptomyces sp. KSM-2690. It was first documented in 1997 (PMID: 9510916). Based on a literature review very few articles have been published on 16-Methyloxazolomycin. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0023627 (16-methyloxazolomycin)Mrv1652307042108193D 99101 0 0 0 0 999 V2000 -5.4475 -1.3947 -2.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3105 -0.4982 -1.7512 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1063 -0.4212 -0.2836 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2182 0.7790 -0.2025 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5799 1.3980 0.8975 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2691 1.9886 2.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3754 0.5812 1.4557 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8183 -0.6518 1.9222 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4197 0.3903 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3759 1.1288 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 0.8321 -1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5499 1.5979 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4416 1.3086 -2.4195 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7958 1.0269 -2.1211 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7211 1.8927 -1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 3.0197 -1.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1396 1.4452 -1.2591 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9022 2.7411 -0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7624 0.9350 -2.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2853 0.5342 -0.0901 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9501 1.0601 1.1375 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4615 -0.3273 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5629 -1.5733 -0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5515 -0.0759 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7034 1.0678 1.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8245 1.2651 2.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8497 0.3775 2.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8156 -0.4555 2.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8584 -1.7149 1.3559 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8555 -1.7412 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7176 -1.4655 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9096 -1.6310 -1.6840 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7625 -2.0023 -0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1169 -2.0595 0.3987 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4718 -0.3581 0.2548 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0139 0.8709 -0.2184 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4974 -0.4248 1.7538 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2605 0.7010 2.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3195 -1.6431 2.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1961 -2.2899 3.1589 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1901 -1.8214 1.0427 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5614 -2.2634 1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4025 -1.4648 -0.1410 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8854 -2.6709 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1984 -3.6535 -0.4349 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4552 -2.3416 -2.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2525 -1.3778 -1.3289 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.5299 -0.1027 -2.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7072 -1.4136 -3.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3882 -0.9690 -2.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4321 -2.4197 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5644 -1.3305 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3694 0.5236 -0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7438 1.5898 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9787 2.3078 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5948 2.8038 2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4080 1.3145 2.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1806 2.5752 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9856 1.1548 2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1314 -1.3382 1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5713 -0.4497 -0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1584 1.9661 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 0.0006 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 2.4492 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9981 0.4175 -2.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 2.1419 -3.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1997 0.0692 -2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6369 3.1023 0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6924 3.5435 -1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9922 2.5479 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8675 1.1682 -2.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3951 1.4825 -3.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6574 -0.1296 -2.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3990 -0.2462 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 0.4170 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5838 -1.9212 -1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3028 -1.4352 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0106 -2.3519 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3384 -0.7955 0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9633 1.8153 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8256 2.2092 2.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6108 1.1691 2.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7243 -0.1689 2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2876 -2.4865 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9105 -2.1420 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7924 -1.1646 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8324 -2.2239 -0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5021 1.6471 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5455 -0.5835 2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6999 0.9661 3.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3411 1.6177 1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2614 0.3718 2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7055 -3.1815 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9756 -2.3635 2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1744 -1.4529 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2463 -1.9174 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7269 0.3503 -2.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0469 0.5666 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3382 -0.3211 -2.7855 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 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 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 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 15 1 6 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 3 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 3 35 1 0 0 0 0 35 36 1 1 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 6 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 34 30 1 0 0 0 0 43 35 1 0 0 0 0 47 43 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 3 52 1 1 0 0 0 4 53 1 0 0 0 0 4 54 1 0 0 0 0 5 55 1 6 0 0 0 6 56 1 0 0 0 0 6 57 1 0 0 0 0 6 58 1 0 0 0 0 7 59 1 1 0 0 0 8 60 1 0 0 0 0 9 61 1 0 0 0 0 10 62 1 0 0 0 0 11 63 1 0 0 0 0 12 64 1 0 0 0 0 13 65 1 0 0 0 0 13 66 1 0 0 0 0 14 67 1 0 0 0 0 18 68 1 0 0 0 0 18 69 1 0 0 0 0 18 70 1 0 0 0 0 19 71 1 0 0 0 0 19 72 1 0 0 0 0 19 73 1 0 0 0 0 20 74 1 6 0 0 0 21 75 1 0 0 0 0 23 76 1 0 0 0 0 23 77 1 0 0 0 0 23 78 1 0 0 0 0 24 79 1 0 0 0 0 25 80 1 0 0 0 0 26 81 1 0 0 0 0 27 82 1 0 0 0 0 28 83 1 0 0 0 0 29 84 1 0 0 0 0 29 85 1 0 0 0 0 31 86 1 0 0 0 0 33 87 1 0 0 0 0 36 88 1 0 0 0 0 37 89 1 1 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 38 92 1 0 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 42 95 1 0 0 0 0 47 96 1 1 0 0 0 48 97 1 0 0 0 0 48 98 1 0 0 0 0 48 99 1 0 0 0 0 M END 3D MOL for NP0023627 (16-methyloxazolomycin)RDKit 3D 99101 0 0 0 0 0 0 0 0999 V2000 -5.4475 -1.3947 -2.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3105 -0.4982 -1.7512 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1063 -0.4212 -0.2836 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2182 0.7790 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5799 1.3980 0.8975 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2691 1.9886 2.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3754 0.5812 1.4557 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8183 -0.6518 1.9222 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4197 0.3903 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3759 1.1288 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 0.8321 -1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5499 1.5979 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4416 1.3086 -2.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 1.0269 -2.1211 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7211 1.8927 -1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 3.0197 -1.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1396 1.4452 -1.2591 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9022 2.7411 -0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7624 0.9350 -2.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2853 0.5342 -0.0901 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9501 1.0601 1.1375 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4615 -0.3273 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5629 -1.5733 -0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5515 -0.0759 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7034 1.0678 1.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8245 1.2651 2.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8497 0.3775 2.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8156 -0.4555 2.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8584 -1.7149 1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8555 -1.7412 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7176 -1.4655 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9096 -1.6310 -1.6840 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7625 -2.0023 -0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1169 -2.0595 0.3987 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4718 -0.3581 0.2548 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0139 0.8709 -0.2184 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4974 -0.4248 1.7538 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2605 0.7010 2.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3195 -1.6431 2.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1961 -2.2899 3.1589 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1901 -1.8214 1.0427 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5614 -2.2634 1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4025 -1.4648 -0.1410 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8854 -2.6709 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1984 -3.6535 -0.4349 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4552 -2.3416 -2.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2525 -1.3778 -1.3289 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.5299 -0.1027 -2.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7072 -1.4136 -3.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3882 -0.9690 -2.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4321 -2.4197 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5644 -1.3305 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3694 0.5236 -0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7438 1.5898 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9787 2.3078 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5948 2.8038 2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4080 1.3145 2.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1806 2.5752 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9856 1.1548 2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1314 -1.3382 1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5713 -0.4497 -0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1584 1.9661 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 0.0006 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 2.4492 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9981 0.4175 -2.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 2.1419 -3.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1997 0.0692 -2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6369 3.1023 0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6924 3.5435 -1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9922 2.5479 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8675 1.1682 -2.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3951 1.4825 -3.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6574 -0.1296 -2.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3990 -0.2462 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 0.4170 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5838 -1.9212 -1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3028 -1.4352 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0106 -2.3519 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3384 -0.7955 0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9633 1.8153 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8256 2.2092 2.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6108 1.1691 2.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7243 -0.1689 2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2876 -2.4865 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9105 -2.1420 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7924 -1.1646 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8324 -2.2239 -0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5021 1.6471 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5455 -0.5835 2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6999 0.9661 3.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3411 1.6177 1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2614 0.3718 2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7055 -3.1815 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9756 -2.3635 2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1744 -1.4529 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2463 -1.9174 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7269 0.3503 -2.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0469 0.5666 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3382 -0.3211 -2.7855 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 5 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 17 15 1 6 17 18 1 0 17 19 1 0 17 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 2 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 2 0 31 32 1 0 32 33 2 0 33 34 1 0 3 35 1 0 35 36 1 1 35 37 1 0 37 38 1 0 37 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 41 43 1 0 43 44 1 6 44 45 2 0 44 46 1 0 46 47 1 0 47 48 1 0 34 30 1 0 43 35 1 0 47 43 1 0 1 49 1 0 1 50 1 0 1 51 1 0 3 52 1 1 4 53 1 0 4 54 1 0 5 55 1 6 6 56 1 0 6 57 1 0 6 58 1 0 7 59 1 1 8 60 1 0 9 61 1 0 10 62 1 0 11 63 1 0 12 64 1 0 13 65 1 0 13 66 1 0 14 67 1 0 18 68 1 0 18 69 1 0 18 70 1 0 19 71 1 0 19 72 1 0 19 73 1 0 20 74 1 6 21 75 1 0 23 76 1 0 23 77 1 0 23 78 1 0 24 79 1 0 25 80 1 0 26 81 1 0 27 82 1 0 28 83 1 0 29 84 1 0 29 85 1 0 31 86 1 0 33 87 1 0 36 88 1 0 37 89 1 1 38 90 1 0 38 91 1 0 38 92 1 0 42 93 1 0 42 94 1 0 42 95 1 0 47 96 1 1 48 97 1 0 48 98 1 0 48 99 1 0 M END 3D SDF for NP0023627 (16-methyloxazolomycin)Mrv1652307042108193D 99101 0 0 0 0 999 V2000 -5.4475 -1.3947 -2.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3105 -0.4982 -1.7512 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1063 -0.4212 -0.2836 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2182 0.7790 -0.2025 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5799 1.3980 0.8975 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2691 1.9886 2.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3754 0.5812 1.4557 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8183 -0.6518 1.9222 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4197 0.3903 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3759 1.1288 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 0.8321 -1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5499 1.5979 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4416 1.3086 -2.4195 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7958 1.0269 -2.1211 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7211 1.8927 -1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 3.0197 -1.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1396 1.4452 -1.2591 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9022 2.7411 -0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7624 0.9350 -2.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2853 0.5342 -0.0901 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9501 1.0601 1.1375 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4615 -0.3273 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5629 -1.5733 -0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5515 -0.0759 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7034 1.0678 1.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8245 1.2651 2.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8497 0.3775 2.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8156 -0.4555 2.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8584 -1.7149 1.3559 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8555 -1.7412 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7176 -1.4655 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9096 -1.6310 -1.6840 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7625 -2.0023 -0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1169 -2.0595 0.3987 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4718 -0.3581 0.2548 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0139 0.8709 -0.2184 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4974 -0.4248 1.7538 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2605 0.7010 2.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3195 -1.6431 2.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1961 -2.2899 3.1589 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1901 -1.8214 1.0427 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5614 -2.2634 1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4025 -1.4648 -0.1410 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8854 -2.6709 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1984 -3.6535 -0.4349 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4552 -2.3416 -2.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2525 -1.3778 -1.3289 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.5299 -0.1027 -2.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7072 -1.4136 -3.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3882 -0.9690 -2.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4321 -2.4197 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5644 -1.3305 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3694 0.5236 -0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7438 1.5898 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9787 2.3078 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5948 2.8038 2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4080 1.3145 2.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1806 2.5752 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9856 1.1548 2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1314 -1.3382 1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5713 -0.4497 -0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1584 1.9661 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 0.0006 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 2.4492 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9981 0.4175 -2.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 2.1419 -3.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1997 0.0692 -2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6369 3.1023 0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6924 3.5435 -1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9922 2.5479 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8675 1.1682 -2.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3951 1.4825 -3.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6574 -0.1296 -2.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3990 -0.2462 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 0.4170 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5838 -1.9212 -1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3028 -1.4352 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0106 -2.3519 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3384 -0.7955 0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9633 1.8153 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8256 2.2092 2.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6108 1.1691 2.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7243 -0.1689 2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2876 -2.4865 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9105 -2.1420 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7924 -1.1646 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8324 -2.2239 -0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5021 1.6471 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5455 -0.5835 2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6999 0.9661 3.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3411 1.6177 1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2614 0.3718 2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7055 -3.1815 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9756 -2.3635 2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1744 -1.4529 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2463 -1.9174 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7269 0.3503 -2.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0469 0.5666 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3382 -0.3211 -2.7855 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 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 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 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 15 1 6 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 3 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 3 35 1 0 0 0 0 35 36 1 1 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 6 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 34 30 1 0 0 0 0 43 35 1 0 0 0 0 47 43 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 3 52 1 1 0 0 0 4 53 1 0 0 0 0 4 54 1 0 0 0 0 5 55 1 6 0 0 0 6 56 1 0 0 0 0 6 57 1 0 0 0 0 6 58 1 0 0 0 0 7 59 1 1 0 0 0 8 60 1 0 0 0 0 9 61 1 0 0 0 0 10 62 1 0 0 0 0 11 63 1 0 0 0 0 12 64 1 0 0 0 0 13 65 1 0 0 0 0 13 66 1 0 0 0 0 14 67 1 0 0 0 0 18 68 1 0 0 0 0 18 69 1 0 0 0 0 18 70 1 0 0 0 0 19 71 1 0 0 0 0 19 72 1 0 0 0 0 19 73 1 0 0 0 0 20 74 1 6 0 0 0 21 75 1 0 0 0 0 23 76 1 0 0 0 0 23 77 1 0 0 0 0 23 78 1 0 0 0 0 24 79 1 0 0 0 0 25 80 1 0 0 0 0 26 81 1 0 0 0 0 27 82 1 0 0 0 0 28 83 1 0 0 0 0 29 84 1 0 0 0 0 29 85 1 0 0 0 0 31 86 1 0 0 0 0 33 87 1 0 0 0 0 36 88 1 0 0 0 0 37 89 1 1 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 38 92 1 0 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 42 95 1 0 0 0 0 47 96 1 1 0 0 0 48 97 1 0 0 0 0 48 98 1 0 0 0 0 48 99 1 0 0 0 0 M END > <DATABASE_ID> NP0023627 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]([H])(C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])N([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(\[H])/C(/[H])=C(/[H])C([H])=C([H])C([H])([H])C1=C([H])N=C([H])O1)\C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@]1(O[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]11C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C36H51N3O9/c1-23(16-12-9-10-13-17-27-21-37-22-47-27)30(41)34(5,6)32(43)38-19-15-11-14-18-28(40)24(2)20-29(46-8)36(45)25(3)31(42)39(7)35(36)26(4)48-33(35)44/h9-16,18,21-22,24-26,28-30,40-41,45H,17,19-20H2,1-8H3,(H,38,43)/b12-9-,13-10?,15-11+,18-14+,23-16-/t24-,25+,26-,28+,29+,30-,35-,36-/m1/s1 > <INCHI_KEY> CTNVFWQLXPTQNQ-YTCINQMCSA-N > <FORMULA> C36H51N3O9 > <MOLECULAR_WEIGHT> 669.816 > <EXACT_MASS> 669.362530234 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 99 > <JCHEM_AVERAGE_POLARIZABILITY> 73.8814971691969 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3R,4Z,6Z)-3-hydroxy-N-[(2E,4E,6R,7R,9S)-6-hydroxy-9-[(1R,4S,7R,8S)-8-hydroxy-1,5,7-trimethyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienamide > <ALOGPS_LOGP> 3.92 > <JCHEM_LOGP> 2.0282807369999984 > <ALOGPS_LOGS> -4.51 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.85637535251599 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.379837251884041 > <JCHEM_PKA_STRONGEST_BASIC> 0.4081311838864183 > <JCHEM_POLAR_SURFACE_AREA> 171.66 > <JCHEM_REFRACTIVITY> 184.86790000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 16 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.08e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (3R,4Z,6Z)-3-hydroxy-N-[(2E,4E,6R,7R,9S)-6-hydroxy-9-[(1R,4S,7R,8S)-8-hydroxy-1,5,7-trimethyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0023627 (16-methyloxazolomycin)RDKit 3D 99101 0 0 0 0 0 0 0 0999 V2000 -5.4475 -1.3947 -2.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3105 -0.4982 -1.7512 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1063 -0.4212 -0.2836 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2182 0.7790 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5799 1.3980 0.8975 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2691 1.9886 2.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3754 0.5812 1.4557 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8183 -0.6518 1.9222 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4197 0.3903 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3759 1.1288 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 0.8321 -1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5499 1.5979 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4416 1.3086 -2.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 1.0269 -2.1211 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7211 1.8927 -1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 3.0197 -1.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1396 1.4452 -1.2591 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9022 2.7411 -0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7624 0.9350 -2.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2853 0.5342 -0.0901 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9501 1.0601 1.1375 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4615 -0.3273 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5629 -1.5733 -0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5515 -0.0759 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7034 1.0678 1.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8245 1.2651 2.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8497 0.3775 2.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8156 -0.4555 2.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8584 -1.7149 1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8555 -1.7412 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7176 -1.4655 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9096 -1.6310 -1.6840 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7625 -2.0023 -0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1169 -2.0595 0.3987 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4718 -0.3581 0.2548 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0139 0.8709 -0.2184 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4974 -0.4248 1.7538 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2605 0.7010 2.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3195 -1.6431 2.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1961 -2.2899 3.1589 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1901 -1.8214 1.0427 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5614 -2.2634 1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4025 -1.4648 -0.1410 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8854 -2.6709 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1984 -3.6535 -0.4349 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4552 -2.3416 -2.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2525 -1.3778 -1.3289 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.5299 -0.1027 -2.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7072 -1.4136 -3.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3882 -0.9690 -2.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4321 -2.4197 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5644 -1.3305 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3694 0.5236 -0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7438 1.5898 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9787 2.3078 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5948 2.8038 2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4080 1.3145 2.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1806 2.5752 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9856 1.1548 2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1314 -1.3382 1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5713 -0.4497 -0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1584 1.9661 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 0.0006 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 2.4492 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9981 0.4175 -2.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 2.1419 -3.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1997 0.0692 -2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6369 3.1023 0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6924 3.5435 -1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9922 2.5479 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8675 1.1682 -2.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3951 1.4825 -3.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6574 -0.1296 -2.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3990 -0.2462 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 0.4170 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5838 -1.9212 -1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3028 -1.4352 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0106 -2.3519 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3384 -0.7955 0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9633 1.8153 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8256 2.2092 2.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6108 1.1691 2.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7243 -0.1689 2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2876 -2.4865 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9105 -2.1420 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7924 -1.1646 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8324 -2.2239 -0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5021 1.6471 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5455 -0.5835 2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6999 0.9661 3.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3411 1.6177 1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2614 0.3718 2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7055 -3.1815 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9756 -2.3635 2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1744 -1.4529 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2463 -1.9174 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7269 0.3503 -2.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0469 0.5666 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3382 -0.3211 -2.7855 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 5 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 17 15 1 6 17 18 1 0 17 19 1 0 17 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 2 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 2 0 31 32 1 0 32 33 2 0 33 34 1 0 3 35 1 0 35 36 1 1 35 37 1 0 37 38 1 0 37 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 41 43 1 0 43 44 1 6 44 45 2 0 44 46 1 0 46 47 1 0 47 48 1 0 34 30 1 0 43 35 1 0 47 43 1 0 1 49 1 0 1 50 1 0 1 51 1 0 3 52 1 1 4 53 1 0 4 54 1 0 5 55 1 6 6 56 1 0 6 57 1 0 6 58 1 0 7 59 1 1 8 60 1 0 9 61 1 0 10 62 1 0 11 63 1 0 12 64 1 0 13 65 1 0 13 66 1 0 14 67 1 0 18 68 1 0 18 69 1 0 18 70 1 0 19 71 1 0 19 72 1 0 19 73 1 0 20 74 1 6 21 75 1 0 23 76 1 0 23 77 1 0 23 78 1 0 24 79 1 0 25 80 1 0 26 81 1 0 27 82 1 0 28 83 1 0 29 84 1 0 29 85 1 0 31 86 1 0 33 87 1 0 36 88 1 0 37 89 1 1 38 90 1 0 38 91 1 0 38 92 1 0 42 93 1 0 42 94 1 0 42 95 1 0 47 96 1 1 48 97 1 0 48 98 1 0 48 99 1 0 M END PDB for NP0023627 (16-methyloxazolomycin)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -5.447 -1.395 -2.311 0.00 0.00 C+0 HETATM 2 O UNK 0 -6.311 -0.498 -1.751 0.00 0.00 O+0 HETATM 3 C UNK 0 -6.106 -0.421 -0.284 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.218 0.779 -0.203 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.580 1.398 0.898 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.269 1.989 2.068 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.375 0.581 1.456 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.818 -0.652 1.922 0.00 0.00 O+0 HETATM 9 C UNK 0 -2.420 0.390 0.355 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.376 1.129 0.107 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.498 0.832 -1.034 0.00 0.00 C+0 HETATM 12 C UNK 0 0.550 1.598 -1.263 0.00 0.00 C+0 HETATM 13 C UNK 0 1.442 1.309 -2.420 0.00 0.00 C+0 HETATM 14 N UNK 0 2.796 1.027 -2.121 0.00 0.00 N+0 HETATM 15 C UNK 0 3.721 1.893 -1.488 0.00 0.00 C+0 HETATM 16 O UNK 0 3.373 3.020 -1.122 0.00 0.00 O+0 HETATM 17 C UNK 0 5.140 1.445 -1.259 0.00 0.00 C+0 HETATM 18 C UNK 0 5.902 2.741 -0.894 0.00 0.00 C+0 HETATM 19 C UNK 0 5.762 0.935 -2.505 0.00 0.00 C+0 HETATM 20 C UNK 0 5.285 0.534 -0.090 0.00 0.00 C+0 HETATM 21 O UNK 0 4.950 1.060 1.137 0.00 0.00 O+0 HETATM 22 C UNK 0 6.462 -0.327 -0.053 0.00 0.00 C+0 HETATM 23 C UNK 0 6.563 -1.573 -0.908 0.00 0.00 C+0 HETATM 24 C UNK 0 7.551 -0.076 0.672 0.00 0.00 C+0 HETATM 25 C UNK 0 7.703 1.068 1.500 0.00 0.00 C+0 HETATM 26 C UNK 0 8.825 1.265 2.191 0.00 0.00 C+0 HETATM 27 C UNK 0 9.850 0.378 2.127 0.00 0.00 C+0 HETATM 28 C UNK 0 10.816 -0.456 2.068 0.00 0.00 C+0 HETATM 29 C UNK 0 10.858 -1.715 1.356 0.00 0.00 C+0 HETATM 30 C UNK 0 11.855 -1.741 0.241 0.00 0.00 C+0 HETATM 31 C UNK 0 11.718 -1.466 -1.089 0.00 0.00 C+0 HETATM 32 N UNK 0 12.910 -1.631 -1.684 0.00 0.00 N+0 HETATM 33 C UNK 0 13.762 -2.002 -0.725 0.00 0.00 C+0 HETATM 34 O UNK 0 13.117 -2.059 0.399 0.00 0.00 O+0 HETATM 35 C UNK 0 -7.472 -0.358 0.255 0.00 0.00 C+0 HETATM 36 O UNK 0 -8.014 0.871 -0.218 0.00 0.00 O+0 HETATM 37 C UNK 0 -7.497 -0.425 1.754 0.00 0.00 C+0 HETATM 38 C UNK 0 -8.261 0.701 2.419 0.00 0.00 C+0 HETATM 39 C UNK 0 -8.319 -1.643 2.119 0.00 0.00 C+0 HETATM 40 O UNK 0 -8.196 -2.290 3.159 0.00 0.00 O+0 HETATM 41 N UNK 0 -9.190 -1.821 1.043 0.00 0.00 N+0 HETATM 42 C UNK 0 -10.561 -2.263 1.065 0.00 0.00 C+0 HETATM 43 C UNK 0 -8.402 -1.465 -0.141 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.885 -2.671 -0.798 0.00 0.00 C+0 HETATM 45 O UNK 0 -7.198 -3.654 -0.435 0.00 0.00 O+0 HETATM 46 O UNK 0 -8.455 -2.342 -2.047 0.00 0.00 O+0 HETATM 47 C UNK 0 -9.252 -1.378 -1.329 0.00 0.00 C+0 HETATM 48 C UNK 0 -9.530 -0.103 -2.019 0.00 0.00 C+0 HETATM 49 H UNK 0 -5.707 -1.414 -3.416 0.00 0.00 H+0 HETATM 50 H UNK 0 -4.388 -0.969 -2.353 0.00 0.00 H+0 HETATM 51 H UNK 0 -5.432 -2.420 -1.971 0.00 0.00 H+0 HETATM 52 H UNK 0 -5.564 -1.331 -0.074 0.00 0.00 H+0 HETATM 53 H UNK 0 -4.369 0.524 -0.975 0.00 0.00 H+0 HETATM 54 H UNK 0 -5.744 1.590 -0.833 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.979 2.308 0.469 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.595 2.804 2.512 0.00 0.00 H+0 HETATM 57 H UNK 0 -5.408 1.315 2.937 0.00 0.00 H+0 HETATM 58 H UNK 0 -6.181 2.575 1.800 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.986 1.155 2.279 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.131 -1.338 1.925 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.571 -0.450 -0.350 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.158 1.966 0.747 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.688 0.001 -1.698 0.00 0.00 H+0 HETATM 64 H UNK 0 0.820 2.449 -0.647 0.00 0.00 H+0 HETATM 65 H UNK 0 0.998 0.418 -2.954 0.00 0.00 H+0 HETATM 66 H UNK 0 1.400 2.142 -3.169 0.00 0.00 H+0 HETATM 67 H UNK 0 3.200 0.069 -2.392 0.00 0.00 H+0 HETATM 68 H UNK 0 5.637 3.102 0.100 0.00 0.00 H+0 HETATM 69 H UNK 0 5.692 3.543 -1.636 0.00 0.00 H+0 HETATM 70 H UNK 0 6.992 2.548 -0.920 0.00 0.00 H+0 HETATM 71 H UNK 0 6.867 1.168 -2.489 0.00 0.00 H+0 HETATM 72 H UNK 0 5.395 1.482 -3.418 0.00 0.00 H+0 HETATM 73 H UNK 0 5.657 -0.130 -2.721 0.00 0.00 H+0 HETATM 74 H UNK 0 4.399 -0.246 -0.230 0.00 0.00 H+0 HETATM 75 H UNK 0 4.967 0.417 1.861 0.00 0.00 H+0 HETATM 76 H UNK 0 5.584 -1.921 -1.220 0.00 0.00 H+0 HETATM 77 H UNK 0 7.303 -1.435 -1.702 0.00 0.00 H+0 HETATM 78 H UNK 0 7.011 -2.352 -0.219 0.00 0.00 H+0 HETATM 79 H UNK 0 8.338 -0.796 0.585 0.00 0.00 H+0 HETATM 80 H UNK 0 6.963 1.815 1.613 0.00 0.00 H+0 HETATM 81 H UNK 0 8.826 2.209 2.812 0.00 0.00 H+0 HETATM 82 H UNK 0 10.611 1.169 2.964 0.00 0.00 H+0 HETATM 83 H UNK 0 11.724 -0.169 2.625 0.00 0.00 H+0 HETATM 84 H UNK 0 11.288 -2.486 2.123 0.00 0.00 H+0 HETATM 85 H UNK 0 9.911 -2.142 1.073 0.00 0.00 H+0 HETATM 86 H UNK 0 10.792 -1.165 -1.560 0.00 0.00 H+0 HETATM 87 H UNK 0 14.832 -2.224 -0.859 0.00 0.00 H+0 HETATM 88 H UNK 0 -7.502 1.647 0.035 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.545 -0.584 2.246 0.00 0.00 H+0 HETATM 90 H UNK 0 -7.700 0.966 3.348 0.00 0.00 H+0 HETATM 91 H UNK 0 -8.341 1.618 1.818 0.00 0.00 H+0 HETATM 92 H UNK 0 -9.261 0.372 2.800 0.00 0.00 H+0 HETATM 93 H UNK 0 -10.706 -3.182 0.467 0.00 0.00 H+0 HETATM 94 H UNK 0 -10.976 -2.364 2.065 0.00 0.00 H+0 HETATM 95 H UNK 0 -11.174 -1.453 0.570 0.00 0.00 H+0 HETATM 96 H UNK 0 -10.246 -1.917 -1.177 0.00 0.00 H+0 HETATM 97 H UNK 0 -8.727 0.350 -2.601 0.00 0.00 H+0 HETATM 98 H UNK 0 -10.047 0.567 -1.300 0.00 0.00 H+0 HETATM 99 H UNK 0 -10.338 -0.321 -2.785 0.00 0.00 H+0 CONECT 1 2 49 50 51 CONECT 2 1 3 CONECT 3 2 4 35 52 CONECT 4 3 5 53 54 CONECT 5 4 6 7 55 CONECT 6 5 56 57 58 CONECT 7 5 8 9 59 CONECT 8 7 60 CONECT 9 7 10 61 CONECT 10 9 11 62 CONECT 11 10 12 63 CONECT 12 11 13 64 CONECT 13 12 14 65 66 CONECT 14 13 15 67 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 19 20 CONECT 18 17 68 69 70 CONECT 19 17 71 72 73 CONECT 20 17 21 22 74 CONECT 21 20 75 CONECT 22 20 23 24 CONECT 23 22 76 77 78 CONECT 24 22 25 79 CONECT 25 24 26 80 CONECT 26 25 27 81 CONECT 27 26 28 82 CONECT 28 27 29 83 CONECT 29 28 30 84 85 CONECT 30 29 31 34 CONECT 31 30 32 86 CONECT 32 31 33 CONECT 33 32 34 87 CONECT 34 33 30 CONECT 35 3 36 37 43 CONECT 36 35 88 CONECT 37 35 38 39 89 CONECT 38 37 90 91 92 CONECT 39 37 40 41 CONECT 40 39 CONECT 41 39 42 43 CONECT 42 41 93 94 95 CONECT 43 41 44 35 47 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 CONECT 47 46 48 43 96 CONECT 48 47 97 98 99 CONECT 49 1 CONECT 50 1 CONECT 51 1 CONECT 52 3 CONECT 53 4 CONECT 54 4 CONECT 55 5 CONECT 56 6 CONECT 57 6 CONECT 58 6 CONECT 59 7 CONECT 60 8 CONECT 61 9 CONECT 62 10 CONECT 63 11 CONECT 64 12 CONECT 65 13 CONECT 66 13 CONECT 67 14 CONECT 68 18 CONECT 69 18 CONECT 70 18 CONECT 71 19 CONECT 72 19 CONECT 73 19 CONECT 74 20 CONECT 75 21 CONECT 76 23 CONECT 77 23 CONECT 78 23 CONECT 79 24 CONECT 80 25 CONECT 81 26 CONECT 82 27 CONECT 83 28 CONECT 84 29 CONECT 85 29 CONECT 86 31 CONECT 87 33 CONECT 88 36 CONECT 89 37 CONECT 90 38 CONECT 91 38 CONECT 92 38 CONECT 93 42 CONECT 94 42 CONECT 95 42 CONECT 96 47 CONECT 97 48 CONECT 98 48 CONECT 99 48 MASTER 0 0 0 0 0 0 0 0 99 0 202 0 END SMILES for NP0023627 (16-methyloxazolomycin)[H]O[C@@]([H])(C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])N([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(\[H])/C(/[H])=C(/[H])C([H])=C([H])C([H])([H])C1=C([H])N=C([H])O1)\C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@]1(O[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]11C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0023627 (16-methyloxazolomycin)InChI=1S/C36H51N3O9/c1-23(16-12-9-10-13-17-27-21-37-22-47-27)30(41)34(5,6)32(43)38-19-15-11-14-18-28(40)24(2)20-29(46-8)36(45)25(3)31(42)39(7)35(36)26(4)48-33(35)44/h9-16,18,21-22,24-26,28-30,40-41,45H,17,19-20H2,1-8H3,(H,38,43)/b12-9-,13-10?,15-11+,18-14+,23-16-/t24-,25+,26-,28+,29+,30-,35-,36-/m1/s1 3D Structure for NP0023627 (16-methyloxazolomycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C36H51N3O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 669.8160 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 669.36253 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3R,4Z,6Z)-3-hydroxy-N-[(2E,4E,6R,7R,9S)-6-hydroxy-9-[(1R,4S,7R,8S)-8-hydroxy-1,5,7-trimethyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3R,4Z,6Z)-3-hydroxy-N-[(2E,4E,6R,7R,9S)-6-hydroxy-9-[(1R,4S,7R,8S)-8-hydroxy-1,5,7-trimethyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CO[C@@H](C[C@@H](C)[C@@H](O)\C=C\C=C\CNC(=O)C(C)(C)[C@H](O)C(\C)=C/C=C\C=C\CC1=CN=CO1)[C@]1(O)[C@@H](C)C(=O)N(C)[C@@]11[C@@H](C)OC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H51N3O9/c1-23(16-12-9-10-13-17-27-21-37-22-47-27)30(41)34(5,6)32(43)38-19-15-11-14-18-28(40)24(2)20-29(46-8)36(45)25(3)31(42)39(7)35(36)26(4)48-33(35)44/h9-16,18,21-22,24-26,28-30,40-41,45H,17,19-20H2,1-8H3,(H,38,43)/b12-9-,13-10+,15-11+,18-14+,23-16-/t24-,25+,26-,28+,29+,30-,35-,36-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CTNVFWQLXPTQNQ-YTCINQMCSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | NPA002133 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00016416 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8115269 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 9939648 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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