Showing NP-Card for Lajollamycin C (NP0013268)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 22:41:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:14:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0013268 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Lajollamycin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Lajollamycin C is found in Streptomyces sp. It was first documented in 2014 (PMID: 25211234). Based on a literature review very few articles have been published on Lajollamycin C. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0013268 (Lajollamycin C)Mrv1652307042106563D 102103 0 0 0 0 999 V2000 -6.1300 0.4151 1.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7592 -0.0663 0.6658 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4430 0.7480 -0.4802 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5344 -0.0283 -1.3512 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8899 0.4496 -2.5416 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6176 0.9721 -3.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6612 1.3324 -2.3390 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8865 2.4679 -1.6207 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6136 0.5168 -1.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3274 0.3794 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2933 -0.4342 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4076 -1.1307 0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6726 -1.9861 0.8606 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6907 -1.3042 1.6512 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4272 -0.2022 1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1779 0.1340 -0.0659 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4265 0.4723 1.9704 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7359 1.0442 3.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0188 1.6771 1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4951 -0.4477 2.4492 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3271 0.3132 3.3678 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5014 -0.8353 1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0651 -1.3409 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7887 -0.8121 1.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.1531 0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1129 -1.1486 0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3198 -1.4141 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5193 -1.2601 0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7508 -1.5513 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7542 -2.2002 -1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9011 -1.3069 0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9074 -0.7275 2.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1479 -1.6082 0.1692 N 0 3 0 0 0 4 0 0 0 0 0 0 15.5319 -2.7905 0.1853 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9325 -0.6821 -0.4277 O 0 5 0 0 0 1 0 0 0 0 0 0 -7.7792 1.1584 -0.9841 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7811 1.9204 -2.1399 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2668 2.2312 0.0739 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4642 3.4650 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6788 2.3941 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3334 3.4517 -0.5234 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1179 1.0985 -0.7275 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4621 0.6393 -0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9170 0.2269 -0.8557 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8968 -0.8004 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0657 -0.8724 1.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5832 -1.7546 -0.7846 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2005 -0.8894 -1.7546 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7310 -0.9914 -3.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3576 1.4279 2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4243 -0.2687 2.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0068 0.2492 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9074 1.6136 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0900 -0.9939 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7301 -0.4706 -0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3766 -0.5173 -2.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9452 0.8202 -4.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6665 2.1051 -3.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5329 0.4843 -4.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3273 1.6064 -3.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8952 3.2506 -2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 -0.0752 -2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0002 0.9807 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5801 -0.1382 1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1476 -1.3855 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2493 -2.7826 1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1438 -2.6417 0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8688 -1.6363 2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3666 1.8313 3.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7453 1.3766 2.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6472 0.2484 3.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3260 2.0613 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9804 1.3403 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 2.5022 1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0973 -1.2698 3.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9762 0.0686 4.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9469 -0.5681 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0504 -1.8088 0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7003 -2.2019 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0648 -0.5006 2.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6084 -1.4493 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2538 -0.8157 2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3674 -1.7739 -0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5368 -0.8891 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2369 -3.1929 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8059 -2.3853 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2092 -1.6057 -1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2742 -1.2023 2.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9632 -0.5670 2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4977 0.3265 1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6861 2.2598 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3491 1.7079 1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1421 4.3515 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8799 3.5809 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6957 3.4155 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1970 1.4311 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6158 0.4089 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6418 -0.3161 -0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3095 -1.2033 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8300 -0.0243 -3.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7225 -1.4454 -3.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4107 -1.6781 -3.7109 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 3 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 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 3 36 1 0 0 0 0 36 37 1 6 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 1 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 44 36 1 0 0 0 0 48 44 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 3 53 1 1 0 0 0 4 54 1 0 0 0 0 4 55 1 0 0 0 0 5 56 1 6 0 0 0 6 57 1 0 0 0 0 6 58 1 0 0 0 0 6 59 1 0 0 0 0 7 60 1 6 0 0 0 8 61 1 0 0 0 0 9 62 1 0 0 0 0 10 63 1 0 0 0 0 11 64 1 0 0 0 0 12 65 1 0 0 0 0 13 66 1 0 0 0 0 13 67 1 0 0 0 0 14 68 1 0 0 0 0 18 69 1 0 0 0 0 18 70 1 0 0 0 0 18 71 1 0 0 0 0 19 72 1 0 0 0 0 19 73 1 0 0 0 0 19 74 1 0 0 0 0 20 75 1 1 0 0 0 21 76 1 0 0 0 0 23 77 1 0 0 0 0 23 78 1 0 0 0 0 23 79 1 0 0 0 0 24 80 1 0 0 0 0 25 81 1 0 0 0 0 26 82 1 0 0 0 0 27 83 1 0 0 0 0 28 84 1 0 0 0 0 30 85 1 0 0 0 0 30 86 1 0 0 0 0 30 87 1 0 0 0 0 32 88 1 0 0 0 0 32 89 1 0 0 0 0 32 90 1 0 0 0 0 37 91 1 0 0 0 0 38 92 1 1 0 0 0 39 93 1 0 0 0 0 39 94 1 0 0 0 0 39 95 1 0 0 0 0 43 96 1 0 0 0 0 43 97 1 0 0 0 0 43 98 1 0 0 0 0 48 99 1 6 0 0 0 49100 1 0 0 0 0 49101 1 0 0 0 0 49102 1 0 0 0 0 M CHG 2 33 1 35 -1 M END 3D MOL for NP0013268 (Lajollamycin C)RDKit 3D 102103 0 0 0 0 0 0 0 0999 V2000 -6.1300 0.4151 1.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7592 -0.0663 0.6658 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4430 0.7480 -0.4802 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5344 -0.0283 -1.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8899 0.4496 -2.5416 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6176 0.9721 -3.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6612 1.3324 -2.3390 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8865 2.4679 -1.6207 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6136 0.5168 -1.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3274 0.3794 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2933 -0.4342 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4076 -1.1307 0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6726 -1.9861 0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6907 -1.3042 1.6512 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4272 -0.2022 1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1779 0.1340 -0.0659 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4265 0.4723 1.9704 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7359 1.0442 3.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0188 1.6771 1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4951 -0.4477 2.4492 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3271 0.3132 3.3678 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5014 -0.8353 1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0651 -1.3409 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7887 -0.8121 1.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.1531 0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1129 -1.1486 0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3198 -1.4141 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5193 -1.2601 0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7508 -1.5513 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7542 -2.2002 -1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9011 -1.3069 0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9074 -0.7275 2.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1479 -1.6082 0.1692 N 0 0 0 0 0 4 0 0 0 0 0 0 15.5319 -2.7905 0.1853 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9325 -0.6821 -0.4277 O 0 0 0 0 0 1 0 0 0 0 0 0 -7.7792 1.1584 -0.9841 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7811 1.9204 -2.1399 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2668 2.2312 0.0739 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4642 3.4650 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6788 2.3941 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3334 3.4517 -0.5234 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1179 1.0985 -0.7275 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4621 0.6393 -0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9170 0.2269 -0.8557 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8968 -0.8004 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0657 -0.8724 1.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5832 -1.7546 -0.7846 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2005 -0.8894 -1.7546 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7310 -0.9914 -3.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3576 1.4279 2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4243 -0.2687 2.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0068 0.2492 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9074 1.6136 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0900 -0.9939 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7301 -0.4706 -0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3766 -0.5173 -2.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9452 0.8202 -4.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6665 2.1051 -3.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5329 0.4843 -4.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3273 1.6064 -3.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8952 3.2506 -2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 -0.0752 -2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0002 0.9807 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5801 -0.1382 1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1476 -1.3855 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2493 -2.7826 1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1438 -2.6417 0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8688 -1.6363 2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3666 1.8313 3.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7453 1.3766 2.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6472 0.2484 3.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3260 2.0613 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9804 1.3403 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 2.5022 1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0973 -1.2698 3.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9762 0.0686 4.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9469 -0.5681 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0504 -1.8088 0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7003 -2.2019 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0648 -0.5006 2.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6084 -1.4493 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2538 -0.8157 2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3674 -1.7739 -0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5368 -0.8891 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2369 -3.1929 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8059 -2.3853 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2092 -1.6057 -1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2742 -1.2023 2.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9632 -0.5670 2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4977 0.3265 1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6861 2.2598 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3491 1.7079 1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1421 4.3515 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8799 3.5809 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6957 3.4155 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1970 1.4311 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6158 0.4089 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6418 -0.3161 -0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3095 -1.2033 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8300 -0.0243 -3.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7225 -1.4454 -3.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4107 -1.6781 -3.7109 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 3 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 0 28 29 1 0 29 30 1 0 29 31 2 0 31 32 1 0 31 33 1 0 33 34 2 0 33 35 1 0 3 36 1 0 36 37 1 6 36 38 1 0 38 39 1 0 38 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 42 44 1 0 44 45 1 1 45 46 2 0 45 47 1 0 47 48 1 0 48 49 1 0 44 36 1 0 48 44 1 0 1 50 1 0 1 51 1 0 1 52 1 0 3 53 1 1 4 54 1 0 4 55 1 0 5 56 1 6 6 57 1 0 6 58 1 0 6 59 1 0 7 60 1 6 8 61 1 0 9 62 1 0 10 63 1 0 11 64 1 0 12 65 1 0 13 66 1 0 13 67 1 0 14 68 1 0 18 69 1 0 18 70 1 0 18 71 1 0 19 72 1 0 19 73 1 0 19 74 1 0 20 75 1 1 21 76 1 0 23 77 1 0 23 78 1 0 23 79 1 0 24 80 1 0 25 81 1 0 26 82 1 0 27 83 1 0 28 84 1 0 30 85 1 0 30 86 1 0 30 87 1 0 32 88 1 0 32 89 1 0 32 90 1 0 37 91 1 0 38 92 1 1 39 93 1 0 39 94 1 0 39 95 1 0 43 96 1 0 43 97 1 0 43 98 1 0 48 99 1 6 49100 1 0 49101 1 0 49102 1 0 M CHG 2 33 1 35 -1 M END 3D SDF for NP0013268 (Lajollamycin C)Mrv1652307042106563D 102103 0 0 0 0 999 V2000 -6.1300 0.4151 1.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7592 -0.0663 0.6658 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4430 0.7480 -0.4802 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5344 -0.0283 -1.3512 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8899 0.4496 -2.5416 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6176 0.9721 -3.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6612 1.3324 -2.3390 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8865 2.4679 -1.6207 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6136 0.5168 -1.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3274 0.3794 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2933 -0.4342 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4076 -1.1307 0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6726 -1.9861 0.8606 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6907 -1.3042 1.6512 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4272 -0.2022 1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1779 0.1340 -0.0659 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4265 0.4723 1.9704 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7359 1.0442 3.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0188 1.6771 1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4951 -0.4477 2.4492 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3271 0.3132 3.3678 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5014 -0.8353 1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0651 -1.3409 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7887 -0.8121 1.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.1531 0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1129 -1.1486 0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3198 -1.4141 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5193 -1.2601 0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7508 -1.5513 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7542 -2.2002 -1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9011 -1.3069 0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9074 -0.7275 2.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1479 -1.6082 0.1692 N 0 3 0 0 0 4 0 0 0 0 0 0 15.5319 -2.7905 0.1853 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9325 -0.6821 -0.4277 O 0 5 0 0 0 1 0 0 0 0 0 0 -7.7792 1.1584 -0.9841 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7811 1.9204 -2.1399 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2668 2.2312 0.0739 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4642 3.4650 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6788 2.3941 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3334 3.4517 -0.5234 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1179 1.0985 -0.7275 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4621 0.6393 -0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9170 0.2269 -0.8557 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8968 -0.8004 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0657 -0.8724 1.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5832 -1.7546 -0.7846 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2005 -0.8894 -1.7546 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7310 -0.9914 -3.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3576 1.4279 2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4243 -0.2687 2.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0068 0.2492 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9074 1.6136 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0900 -0.9939 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7301 -0.4706 -0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3766 -0.5173 -2.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9452 0.8202 -4.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6665 2.1051 -3.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5329 0.4843 -4.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3273 1.6064 -3.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8952 3.2506 -2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 -0.0752 -2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0002 0.9807 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5801 -0.1382 1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1476 -1.3855 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2493 -2.7826 1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1438 -2.6417 0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8688 -1.6363 2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3666 1.8313 3.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7453 1.3766 2.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6472 0.2484 3.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3260 2.0613 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9804 1.3403 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 2.5022 1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0973 -1.2698 3.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9762 0.0686 4.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9469 -0.5681 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0504 -1.8088 0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7003 -2.2019 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0648 -0.5006 2.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6084 -1.4493 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2538 -0.8157 2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3674 -1.7739 -0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5368 -0.8891 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2369 -3.1929 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8059 -2.3853 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2092 -1.6057 -1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2742 -1.2023 2.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9632 -0.5670 2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4977 0.3265 1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6861 2.2598 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3491 1.7079 1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1421 4.3515 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8799 3.5809 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6957 3.4155 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1970 1.4311 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6158 0.4089 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6418 -0.3161 -0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3095 -1.2033 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8300 -0.0243 -3.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7225 -1.4454 -3.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4107 -1.6781 -3.7109 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 3 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 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 3 36 1 0 0 0 0 36 37 1 6 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 1 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 44 36 1 0 0 0 0 48 44 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 3 53 1 1 0 0 0 4 54 1 0 0 0 0 4 55 1 0 0 0 0 5 56 1 6 0 0 0 6 57 1 0 0 0 0 6 58 1 0 0 0 0 6 59 1 0 0 0 0 7 60 1 6 0 0 0 8 61 1 0 0 0 0 9 62 1 0 0 0 0 10 63 1 0 0 0 0 11 64 1 0 0 0 0 12 65 1 0 0 0 0 13 66 1 0 0 0 0 13 67 1 0 0 0 0 14 68 1 0 0 0 0 18 69 1 0 0 0 0 18 70 1 0 0 0 0 18 71 1 0 0 0 0 19 72 1 0 0 0 0 19 73 1 0 0 0 0 19 74 1 0 0 0 0 20 75 1 1 0 0 0 21 76 1 0 0 0 0 23 77 1 0 0 0 0 23 78 1 0 0 0 0 23 79 1 0 0 0 0 24 80 1 0 0 0 0 25 81 1 0 0 0 0 26 82 1 0 0 0 0 27 83 1 0 0 0 0 28 84 1 0 0 0 0 30 85 1 0 0 0 0 30 86 1 0 0 0 0 30 87 1 0 0 0 0 32 88 1 0 0 0 0 32 89 1 0 0 0 0 32 90 1 0 0 0 0 37 91 1 0 0 0 0 38 92 1 1 0 0 0 39 93 1 0 0 0 0 39 94 1 0 0 0 0 39 95 1 0 0 0 0 43 96 1 0 0 0 0 43 97 1 0 0 0 0 43 98 1 0 0 0 0 48 99 1 6 0 0 0 49100 1 0 0 0 0 49101 1 0 0 0 0 49102 1 0 0 0 0 M CHG 2 33 1 35 -1 M END > <DATABASE_ID> NP0013268 > <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(=C(\[N+]([O-])=O)C([H])([H])[H])\C([H])([H])[H])\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/C36H53N3O10/c1-22(26(5)39(46)47)17-13-11-14-18-23(2)30(41)34(7,8)32(43)37-20-16-12-15-19-28(40)24(3)21-29(48-10)36(45)25(4)31(42)38(9)35(36)27(6)49-33(35)44/h11-19,24-25,27-30,40-41,45H,20-21H2,1-10H3,(H,37,43)/b14-11+,16-12?,17-13+,19-15+,23-18+,26-22+/t24-,25+,27-,28+,29+,30-,35-,36-/m1/s1 > <INCHI_KEY> NSTDWVVCICGULY-LEBHXFMPSA-N > <FORMULA> C36H53N3O10 > <MOLECULAR_WEIGHT> 687.831 > <EXACT_MASS> 687.373094919 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 102 > <JCHEM_AVERAGE_POLARIZABILITY> 76.40684581110338 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> {[(2E,4E,6E,8E,10R)-10-hydroxy-11-{[(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]carbamoyl}-3,9,11,11-tetramethylundeca-2,4,6,8-tetraen-2-yl]nitro}-lambda1-oxidanyl > <ALOGPS_LOGP> 4.20 > <JCHEM_LOGP> 2.6269045043333317 > <ALOGPS_LOGS> -5.28 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.856778815669209 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.37985128611075 > <JCHEM_PKA_STRONGEST_BASIC> -0.6478799439751638 > <JCHEM_POLAR_SURFACE_AREA> 188.76999999999998 > <JCHEM_REFRACTIVITY> 189.4770000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 16 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.63e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> [(2E,4E,6E,8E,10R)-10-hydroxy-11-{[(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]carbamoyl}-3,9,11,11-tetramethylundeca-2,4,6,8-tetraen-2-ylnitro]-lambda1-oxidanyl > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0013268 (Lajollamycin C)RDKit 3D 102103 0 0 0 0 0 0 0 0999 V2000 -6.1300 0.4151 1.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7592 -0.0663 0.6658 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4430 0.7480 -0.4802 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5344 -0.0283 -1.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8899 0.4496 -2.5416 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6176 0.9721 -3.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6612 1.3324 -2.3390 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8865 2.4679 -1.6207 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6136 0.5168 -1.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3274 0.3794 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2933 -0.4342 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4076 -1.1307 0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6726 -1.9861 0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6907 -1.3042 1.6512 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4272 -0.2022 1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1779 0.1340 -0.0659 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4265 0.4723 1.9704 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7359 1.0442 3.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0188 1.6771 1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4951 -0.4477 2.4492 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3271 0.3132 3.3678 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5014 -0.8353 1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0651 -1.3409 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7887 -0.8121 1.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.1531 0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1129 -1.1486 0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3198 -1.4141 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5193 -1.2601 0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7508 -1.5513 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7542 -2.2002 -1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9011 -1.3069 0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9074 -0.7275 2.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1479 -1.6082 0.1692 N 0 0 0 0 0 4 0 0 0 0 0 0 15.5319 -2.7905 0.1853 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9325 -0.6821 -0.4277 O 0 0 0 0 0 1 0 0 0 0 0 0 -7.7792 1.1584 -0.9841 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7811 1.9204 -2.1399 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2668 2.2312 0.0739 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4642 3.4650 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6788 2.3941 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3334 3.4517 -0.5234 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1179 1.0985 -0.7275 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4621 0.6393 -0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9170 0.2269 -0.8557 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8968 -0.8004 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0657 -0.8724 1.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5832 -1.7546 -0.7846 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2005 -0.8894 -1.7546 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7310 -0.9914 -3.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3576 1.4279 2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4243 -0.2687 2.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0068 0.2492 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9074 1.6136 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0900 -0.9939 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7301 -0.4706 -0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3766 -0.5173 -2.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9452 0.8202 -4.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6665 2.1051 -3.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5329 0.4843 -4.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3273 1.6064 -3.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8952 3.2506 -2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 -0.0752 -2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0002 0.9807 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5801 -0.1382 1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1476 -1.3855 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2493 -2.7826 1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1438 -2.6417 0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8688 -1.6363 2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3666 1.8313 3.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7453 1.3766 2.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6472 0.2484 3.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3260 2.0613 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9804 1.3403 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 2.5022 1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0973 -1.2698 3.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9762 0.0686 4.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9469 -0.5681 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0504 -1.8088 0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7003 -2.2019 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0648 -0.5006 2.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6084 -1.4493 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2538 -0.8157 2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3674 -1.7739 -0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5368 -0.8891 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2369 -3.1929 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8059 -2.3853 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2092 -1.6057 -1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2742 -1.2023 2.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9632 -0.5670 2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4977 0.3265 1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6861 2.2598 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3491 1.7079 1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1421 4.3515 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8799 3.5809 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6957 3.4155 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1970 1.4311 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6158 0.4089 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6418 -0.3161 -0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3095 -1.2033 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8300 -0.0243 -3.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7225 -1.4454 -3.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4107 -1.6781 -3.7109 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 3 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 0 28 29 1 0 29 30 1 0 29 31 2 0 31 32 1 0 31 33 1 0 33 34 2 0 33 35 1 0 3 36 1 0 36 37 1 6 36 38 1 0 38 39 1 0 38 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 42 44 1 0 44 45 1 1 45 46 2 0 45 47 1 0 47 48 1 0 48 49 1 0 44 36 1 0 48 44 1 0 1 50 1 0 1 51 1 0 1 52 1 0 3 53 1 1 4 54 1 0 4 55 1 0 5 56 1 6 6 57 1 0 6 58 1 0 6 59 1 0 7 60 1 6 8 61 1 0 9 62 1 0 10 63 1 0 11 64 1 0 12 65 1 0 13 66 1 0 13 67 1 0 14 68 1 0 18 69 1 0 18 70 1 0 18 71 1 0 19 72 1 0 19 73 1 0 19 74 1 0 20 75 1 1 21 76 1 0 23 77 1 0 23 78 1 0 23 79 1 0 24 80 1 0 25 81 1 0 26 82 1 0 27 83 1 0 28 84 1 0 30 85 1 0 30 86 1 0 30 87 1 0 32 88 1 0 32 89 1 0 32 90 1 0 37 91 1 0 38 92 1 1 39 93 1 0 39 94 1 0 39 95 1 0 43 96 1 0 43 97 1 0 43 98 1 0 48 99 1 6 49100 1 0 49101 1 0 49102 1 0 M CHG 2 33 1 35 -1 M END PDB for NP0013268 (Lajollamycin C)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 -6.130 0.415 1.788 0.00 0.00 C+0 HETATM 2 O UNK 0 -6.759 -0.066 0.666 0.00 0.00 O+0 HETATM 3 C UNK 0 -6.443 0.748 -0.480 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.534 -0.028 -1.351 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.890 0.450 -2.542 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.618 0.972 -3.725 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.661 1.332 -2.339 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.886 2.468 -1.621 0.00 0.00 O+0 HETATM 9 C UNK 0 -2.614 0.517 -1.736 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.327 0.379 -0.432 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.293 -0.434 0.048 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.408 -1.131 0.465 0.00 0.00 C+0 HETATM 13 C UNK 0 0.673 -1.986 0.861 0.00 0.00 C+0 HETATM 14 N UNK 0 1.691 -1.304 1.651 0.00 0.00 N+0 HETATM 15 C UNK 0 2.427 -0.202 1.110 0.00 0.00 C+0 HETATM 16 O UNK 0 2.178 0.134 -0.066 0.00 0.00 O+0 HETATM 17 C UNK 0 3.426 0.472 1.970 0.00 0.00 C+0 HETATM 18 C UNK 0 2.736 1.044 3.217 0.00 0.00 C+0 HETATM 19 C UNK 0 4.019 1.677 1.222 0.00 0.00 C+0 HETATM 20 C UNK 0 4.495 -0.448 2.449 0.00 0.00 C+0 HETATM 21 O UNK 0 5.327 0.313 3.368 0.00 0.00 O+0 HETATM 22 C UNK 0 5.501 -0.835 1.407 0.00 0.00 C+0 HETATM 23 C UNK 0 5.065 -1.341 0.094 0.00 0.00 C+0 HETATM 24 C UNK 0 6.789 -0.812 1.639 0.00 0.00 C+0 HETATM 25 C UNK 0 7.859 -1.153 0.729 0.00 0.00 C+0 HETATM 26 C UNK 0 9.113 -1.149 0.989 0.00 0.00 C+0 HETATM 27 C UNK 0 10.320 -1.414 0.328 0.00 0.00 C+0 HETATM 28 C UNK 0 11.519 -1.260 0.871 0.00 0.00 C+0 HETATM 29 C UNK 0 12.751 -1.551 0.200 0.00 0.00 C+0 HETATM 30 C UNK 0 12.754 -2.200 -1.127 0.00 0.00 C+0 HETATM 31 C UNK 0 13.901 -1.307 0.790 0.00 0.00 C+0 HETATM 32 C UNK 0 13.907 -0.728 2.137 0.00 0.00 C+0 HETATM 33 N UNK 0 15.148 -1.608 0.169 0.00 0.00 N+1 HETATM 34 O UNK 0 15.532 -2.791 0.185 0.00 0.00 O+0 HETATM 35 O UNK 0 15.932 -0.682 -0.428 0.00 0.00 O-1 HETATM 36 C UNK 0 -7.779 1.158 -0.984 0.00 0.00 C+0 HETATM 37 O UNK 0 -7.781 1.920 -2.140 0.00 0.00 O+0 HETATM 38 C UNK 0 -8.267 2.231 0.074 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.464 3.465 0.026 0.00 0.00 C+0 HETATM 40 C UNK 0 -9.679 2.394 -0.414 0.00 0.00 C+0 HETATM 41 O UNK 0 -10.333 3.452 -0.523 0.00 0.00 O+0 HETATM 42 N UNK 0 -10.118 1.099 -0.728 0.00 0.00 N+0 HETATM 43 C UNK 0 -11.462 0.639 -0.898 0.00 0.00 C+0 HETATM 44 C UNK 0 -8.917 0.227 -0.856 0.00 0.00 C+0 HETATM 45 C UNK 0 -8.897 -0.800 0.208 0.00 0.00 C+0 HETATM 46 O UNK 0 -9.066 -0.872 1.415 0.00 0.00 O+0 HETATM 47 O UNK 0 -8.583 -1.755 -0.785 0.00 0.00 O+0 HETATM 48 C UNK 0 -9.200 -0.889 -1.755 0.00 0.00 C+0 HETATM 49 C UNK 0 -8.731 -0.991 -3.128 0.00 0.00 C+0 HETATM 50 H UNK 0 -6.358 1.428 2.103 0.00 0.00 H+0 HETATM 51 H UNK 0 -6.424 -0.269 2.623 0.00 0.00 H+0 HETATM 52 H UNK 0 -5.007 0.249 1.722 0.00 0.00 H+0 HETATM 53 H UNK 0 -5.907 1.614 -0.056 0.00 0.00 H+0 HETATM 54 H UNK 0 -6.090 -0.994 -1.626 0.00 0.00 H+0 HETATM 55 H UNK 0 -4.730 -0.471 -0.657 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.377 -0.517 -2.989 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.945 0.820 -4.658 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.667 2.105 -3.711 0.00 0.00 H+0 HETATM 59 H UNK 0 -6.533 0.484 -4.026 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.327 1.606 -3.393 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.895 3.251 -2.201 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.956 -0.075 -2.370 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.000 0.981 0.175 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.580 -0.138 1.385 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.148 -1.385 -0.920 0.00 0.00 H+0 HETATM 66 H UNK 0 0.249 -2.783 1.599 0.00 0.00 H+0 HETATM 67 H UNK 0 1.144 -2.642 0.102 0.00 0.00 H+0 HETATM 68 H UNK 0 1.869 -1.636 2.613 0.00 0.00 H+0 HETATM 69 H UNK 0 3.367 1.831 3.675 0.00 0.00 H+0 HETATM 70 H UNK 0 1.745 1.377 2.889 0.00 0.00 H+0 HETATM 71 H UNK 0 2.647 0.248 3.977 0.00 0.00 H+0 HETATM 72 H UNK 0 3.326 2.061 0.461 0.00 0.00 H+0 HETATM 73 H UNK 0 4.980 1.340 0.757 0.00 0.00 H+0 HETATM 74 H UNK 0 4.284 2.502 1.907 0.00 0.00 H+0 HETATM 75 H UNK 0 4.097 -1.270 3.028 0.00 0.00 H+0 HETATM 76 H UNK 0 4.976 0.069 4.259 0.00 0.00 H+0 HETATM 77 H UNK 0 4.947 -0.568 -0.678 0.00 0.00 H+0 HETATM 78 H UNK 0 4.050 -1.809 0.235 0.00 0.00 H+0 HETATM 79 H UNK 0 5.700 -2.202 -0.241 0.00 0.00 H+0 HETATM 80 H UNK 0 7.065 -0.501 2.654 0.00 0.00 H+0 HETATM 81 H UNK 0 7.608 -1.449 -0.293 0.00 0.00 H+0 HETATM 82 H UNK 0 9.254 -0.816 2.107 0.00 0.00 H+0 HETATM 83 H UNK 0 10.367 -1.774 -0.709 0.00 0.00 H+0 HETATM 84 H UNK 0 11.537 -0.889 1.887 0.00 0.00 H+0 HETATM 85 H UNK 0 12.237 -3.193 -1.086 0.00 0.00 H+0 HETATM 86 H UNK 0 13.806 -2.385 -1.486 0.00 0.00 H+0 HETATM 87 H UNK 0 12.209 -1.606 -1.869 0.00 0.00 H+0 HETATM 88 H UNK 0 13.274 -1.202 2.882 0.00 0.00 H+0 HETATM 89 H UNK 0 14.963 -0.567 2.456 0.00 0.00 H+0 HETATM 90 H UNK 0 13.498 0.327 1.998 0.00 0.00 H+0 HETATM 91 H UNK 0 -8.686 2.260 -2.355 0.00 0.00 H+0 HETATM 92 H UNK 0 -8.349 1.708 1.028 0.00 0.00 H+0 HETATM 93 H UNK 0 -8.142 4.351 -0.071 0.00 0.00 H+0 HETATM 94 H UNK 0 -6.880 3.581 0.966 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.696 3.416 -0.781 0.00 0.00 H+0 HETATM 96 H UNK 0 -12.197 1.431 -0.631 0.00 0.00 H+0 HETATM 97 H UNK 0 -11.616 0.409 -1.980 0.00 0.00 H+0 HETATM 98 H UNK 0 -11.642 -0.316 -0.333 0.00 0.00 H+0 HETATM 99 H UNK 0 -10.309 -1.203 -1.717 0.00 0.00 H+0 HETATM 100 H UNK 0 -8.830 -0.024 -3.661 0.00 0.00 H+0 HETATM 101 H UNK 0 -7.723 -1.445 -3.295 0.00 0.00 H+0 HETATM 102 H UNK 0 -9.411 -1.678 -3.711 0.00 0.00 H+0 CONECT 1 2 50 51 52 CONECT 2 1 3 CONECT 3 2 4 36 53 CONECT 4 3 5 54 55 CONECT 5 4 6 7 56 CONECT 6 5 57 58 59 CONECT 7 5 8 9 60 CONECT 8 7 61 CONECT 9 7 10 62 CONECT 10 9 11 63 CONECT 11 10 12 64 CONECT 12 11 13 65 CONECT 13 12 14 66 67 CONECT 14 13 15 68 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 19 20 CONECT 18 17 69 70 71 CONECT 19 17 72 73 74 CONECT 20 17 21 22 75 CONECT 21 20 76 CONECT 22 20 23 24 CONECT 23 22 77 78 79 CONECT 24 22 25 80 CONECT 25 24 26 81 CONECT 26 25 27 82 CONECT 27 26 28 83 CONECT 28 27 29 84 CONECT 29 28 30 31 CONECT 30 29 85 86 87 CONECT 31 29 32 33 CONECT 32 31 88 89 90 CONECT 33 31 34 35 CONECT 34 33 CONECT 35 33 CONECT 36 3 37 38 44 CONECT 37 36 91 CONECT 38 36 39 40 92 CONECT 39 38 93 94 95 CONECT 40 38 41 42 CONECT 41 40 CONECT 42 40 43 44 CONECT 43 42 96 97 98 CONECT 44 42 45 36 48 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 CONECT 48 47 49 44 99 CONECT 49 48 100 101 102 CONECT 50 1 CONECT 51 1 CONECT 52 1 CONECT 53 3 CONECT 54 4 CONECT 55 4 CONECT 56 5 CONECT 57 6 CONECT 58 6 CONECT 59 6 CONECT 60 7 CONECT 61 8 CONECT 62 9 CONECT 63 10 CONECT 64 11 CONECT 65 12 CONECT 66 13 CONECT 67 13 CONECT 68 14 CONECT 69 18 CONECT 70 18 CONECT 71 18 CONECT 72 19 CONECT 73 19 CONECT 74 19 CONECT 75 20 CONECT 76 21 CONECT 77 23 CONECT 78 23 CONECT 79 23 CONECT 80 24 CONECT 81 25 CONECT 82 26 CONECT 83 27 CONECT 84 28 CONECT 85 30 CONECT 86 30 CONECT 87 30 CONECT 88 32 CONECT 89 32 CONECT 90 32 CONECT 91 37 CONECT 92 38 CONECT 93 39 CONECT 94 39 CONECT 95 39 CONECT 96 43 CONECT 97 43 CONECT 98 43 CONECT 99 48 CONECT 100 49 CONECT 101 49 CONECT 102 49 MASTER 0 0 0 0 0 0 0 0 102 0 206 0 END SMILES for NP0013268 (Lajollamycin C)[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(=C(\[N+]([O-])=O)C([H])([H])[H])\C([H])([H])[H])\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 NP0013268 (Lajollamycin C)InChI=1S/C36H53N3O10/c1-22(26(5)39(46)47)17-13-11-14-18-23(2)30(41)34(7,8)32(43)37-20-16-12-15-19-28(40)24(3)21-29(48-10)36(45)25(4)31(42)38(9)35(36)27(6)49-33(35)44/h11-19,24-25,27-30,40-41,45H,20-21H2,1-10H3,(H,37,43)/b14-11+,16-12?,17-13+,19-15+,23-18+,26-22+/t24-,25+,27-,28+,29+,30-,35-,36-/m1/s1 3D Structure for NP0013268 (Lajollamycin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C36H53N3O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 687.8310 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 687.37309 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | {[(2E,4E,6E,8E,10R)-10-hydroxy-11-{[(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]carbamoyl}-3,9,11,11-tetramethylundeca-2,4,6,8-tetraen-2-yl]nitro}-lambda1-oxidanyl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(2E,4E,6E,8E,10R)-10-hydroxy-11-{[(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]carbamoyl}-3,9,11,11-tetramethylundeca-2,4,6,8-tetraen-2-ylnitro]-lambda1-oxidanyl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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\C(\C)=C(/C)[N+]([O-])=O)[C@]1(O)[C@@H](C)C(=O)N(C)[C@@]11[C@@H](C)OC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H53N3O10/c1-22(26(5)39(46)47)17-13-11-14-18-23(2)30(41)34(7,8)32(43)37-20-16-12-15-19-28(40)24(3)21-29(48-10)36(45)25(4)31(42)38(9)35(36)27(6)49-33(35)44/h11-19,24-25,27-30,40-41,45H,20-21H2,1-10H3,(H,37,43)/b14-11+,16-12+,17-13+,19-15+,23-18+,26-22+/t24-,25+,27-,28+,29+,30-,35-,36-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NSTDWVVCICGULY-LEBHXFMPSA-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 | NPA016348 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 34981629 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 118715171 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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