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Showing NP-Card for juniperolide A (NP0041847)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 23:39:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:16:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0041847 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | juniperolide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | juniperolide A is found in Streptomyces sp. It was first documented in 2012 (Raju, R., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0041847 (juniperolide A)Mrv1652306212101393D 117118 0 0 0 0 999 V2000 0.5487 -7.5105 -0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8322 -6.0754 -0.1184 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4141 -5.2544 0.2617 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3336 -5.2314 -0.8276 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 -5.8420 1.4880 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2466 -4.9240 1.9607 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3299 -4.9368 1.0282 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 -3.4950 2.1763 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8590 -2.5666 2.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 -3.0073 0.8986 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3526 -1.6338 1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6265 -1.3826 1.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4108 -0.1069 2.1558 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6877 0.6967 3.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7510 0.7987 0.9322 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5909 1.8758 1.3978 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0411 3.1719 1.1450 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9552 4.1878 1.8203 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3573 4.1421 1.2018 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2121 3.1818 1.9080 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5775 3.1766 1.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2733 2.0900 2.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1746 3.9593 1.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3164 3.8172 -0.3117 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3416 4.5492 -0.9907 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9333 4.1539 -0.8851 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8473 3.8677 -2.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 3.4277 -0.2465 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 0.1132 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8465 -0.5311 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0831 0.1464 -1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7467 -0.3650 -2.6925 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3731 -1.8018 -3.0691 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8603 -2.1344 -3.1499 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7387 -3.5993 -3.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0622 -1.1712 -4.0731 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5042 -1.3597 -5.4208 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 -1.2480 -4.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0987 -0.4184 -5.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 -1.9408 -3.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6247 -2.0848 -3.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2335 -2.8133 -2.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7239 -3.0403 -1.9869 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5929 -1.9504 -2.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1619 -4.4461 -2.4754 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4074 -5.5974 -1.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5569 -4.6399 -2.2156 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7114 -0.6811 0.0943 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0316 -0.1776 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 -3.9306 0.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 -7.9963 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1362 -8.0967 0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 -7.5505 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 -5.5757 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5460 -6.0720 0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -5.1074 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5489 -6.8219 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4028 -5.9642 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6482 -5.3122 2.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9453 -5.0836 0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 -3.5504 2.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5943 -2.4132 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3842 -2.9868 3.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4723 -1.5890 2.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7199 -2.9634 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9119 -2.1934 2.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 -0.4116 2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2504 1.1213 2.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4503 0.0663 4.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3104 1.5201 3.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 1.2116 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 3.2279 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 5.1917 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0075 4.0032 2.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8274 5.1227 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7571 2.3932 2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2733 2.4293 2.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3529 1.1992 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7206 1.8400 3.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5186 2.7505 -0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1694 4.4121 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 5.2250 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0547 2.8135 -2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5537 4.4792 -2.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8367 4.0700 -2.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6703 -1.3505 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -0.9583 -0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5088 0.1991 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 0.6446 -1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 0.3113 -3.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8368 -0.2916 -2.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8532 -2.0335 -4.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8331 -2.4780 -2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4638 -2.0630 -2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 -4.2618 -2.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1823 -3.7485 -4.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 -3.9333 -3.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2952 -0.1350 -3.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4059 -1.0045 -5.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1543 -0.1958 -5.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0109 -0.9320 -6.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 0.5518 -5.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6556 -2.4724 -2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2199 -1.6024 -3.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6223 -3.3095 -1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9302 -2.9758 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2669 -0.9506 -2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6405 -2.0550 -2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5573 -2.0025 -3.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0300 -4.5162 -3.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8253 -6.5580 -2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5137 -5.5596 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3432 -5.5892 -2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6776 -4.6468 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1742 0.6425 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7821 -0.9420 0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1674 0.2212 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 42 43 1 0 0 0 0 10 8 1 0 0 0 0 43 45 1 0 0 0 0 12 13 1 0 0 0 0 45 47 1 0 0 0 0 12 11 2 0 0 0 0 13 15 1 0 0 0 0 11 48 1 0 0 0 0 17 28 1 0 0 0 0 45 46 1 0 0 0 0 15 29 1 0 0 0 0 38 39 1 0 0 0 0 17 18 1 0 0 0 0 43 44 1 0 0 0 0 29 31 2 0 0 0 0 36 37 1 0 0 0 0 28 26 1 0 0 0 0 34 35 1 0 0 0 0 31 32 1 0 0 0 0 15 16 1 0 0 0 0 26 24 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 32 33 1 0 0 0 0 29 30 1 0 0 0 0 24 19 1 0 0 0 0 3 2 1 0 0 0 0 33 34 1 0 0 0 0 3 4 1 6 0 0 0 10 50 1 0 0 0 0 2 1 1 0 0 0 0 34 36 1 0 0 0 0 6 7 1 0 0 0 0 8 6 1 0 0 0 0 8 9 1 0 0 0 0 36 38 1 0 0 0 0 24 25 1 0 0 0 0 6 5 1 0 0 0 0 17 72 1 1 0 0 0 38 40 2 0 0 0 0 19 20 1 0 0 0 0 5 3 1 0 0 0 0 20 21 1 0 0 0 0 40 41 1 0 0 0 0 21 23 2 0 0 0 0 3 50 1 0 0 0 0 21 22 1 0 0 0 0 41 42 2 0 0 0 0 26 27 1 0 0 0 0 19 18 1 0 0 0 0 48 49 1 0 0 0 0 10 11 1 0 0 0 0 26 82 1 6 0 0 0 24 80 1 1 0 0 0 19 75 1 6 0 0 0 18 73 1 0 0 0 0 18 74 1 0 0 0 0 10 65 1 6 0 0 0 8 61 1 1 0 0 0 6 59 1 1 0 0 0 5 57 1 0 0 0 0 5 58 1 0 0 0 0 12 66 1 0 0 0 0 13 67 1 1 0 0 0 15 71 1 6 0 0 0 31 89 1 0 0 0 0 32 90 1 0 0 0 0 32 91 1 0 0 0 0 33 92 1 0 0 0 0 33 93 1 0 0 0 0 34 94 1 1 0 0 0 36 98 1 1 0 0 0 40103 1 0 0 0 0 41104 1 0 0 0 0 42105 1 0 0 0 0 43106 1 1 0 0 0 45110 1 6 0 0 0 47114 1 0 0 0 0 46111 1 0 0 0 0 46112 1 0 0 0 0 46113 1 0 0 0 0 39100 1 0 0 0 0 39101 1 0 0 0 0 39102 1 0 0 0 0 44107 1 0 0 0 0 44108 1 0 0 0 0 44109 1 0 0 0 0 37 99 1 0 0 0 0 35 95 1 0 0 0 0 35 96 1 0 0 0 0 35 97 1 0 0 0 0 14 68 1 0 0 0 0 14 69 1 0 0 0 0 14 70 1 0 0 0 0 30 86 1 0 0 0 0 30 87 1 0 0 0 0 30 88 1 0 0 0 0 2 54 1 0 0 0 0 2 55 1 0 0 0 0 4 56 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 7 60 1 0 0 0 0 9 62 1 0 0 0 0 9 63 1 0 0 0 0 9 64 1 0 0 0 0 25 81 1 0 0 0 0 20 76 1 0 0 0 0 22 77 1 0 0 0 0 22 78 1 0 0 0 0 22 79 1 0 0 0 0 27 83 1 0 0 0 0 27 84 1 0 0 0 0 27 85 1 0 0 0 0 49115 1 0 0 0 0 49116 1 0 0 0 0 49117 1 0 0 0 0 M END 3D MOL for NP0041847 (juniperolide A)RDKit 3D 117118 0 0 0 0 0 0 0 0999 V2000 0.5487 -7.5105 -0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8322 -6.0754 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4141 -5.2544 0.2617 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3336 -5.2314 -0.8276 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 -5.8420 1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -4.9240 1.9607 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3299 -4.9368 1.0282 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 -3.4950 2.1763 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8590 -2.5666 2.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 -3.0073 0.8986 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3526 -1.6338 1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6265 -1.3826 1.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4108 -0.1069 2.1558 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6877 0.6967 3.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7510 0.7987 0.9322 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5909 1.8758 1.3978 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0411 3.1719 1.1450 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9552 4.1878 1.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3573 4.1421 1.2018 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2121 3.1818 1.9080 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5775 3.1766 1.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2733 2.0900 2.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1746 3.9593 1.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3164 3.8172 -0.3117 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3416 4.5492 -0.9907 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9333 4.1539 -0.8851 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8473 3.8677 -2.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 3.4277 -0.2465 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 0.1132 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8465 -0.5311 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0831 0.1464 -1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7467 -0.3650 -2.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3731 -1.8018 -3.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8603 -2.1344 -3.1499 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7387 -3.5993 -3.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0622 -1.1712 -4.0731 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5042 -1.3597 -5.4208 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 -1.2480 -4.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0987 -0.4184 -5.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 -1.9408 -3.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6247 -2.0848 -3.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2335 -2.8133 -2.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7239 -3.0403 -1.9869 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5929 -1.9504 -2.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1619 -4.4461 -2.4754 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4074 -5.5974 -1.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5569 -4.6399 -2.2156 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7114 -0.6811 0.0943 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0316 -0.1776 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 -3.9306 0.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 -7.9963 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1362 -8.0967 0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 -7.5505 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 -5.5757 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5460 -6.0720 0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -5.1074 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5489 -6.8219 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4028 -5.9642 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6482 -5.3122 2.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9453 -5.0836 0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 -3.5504 2.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5943 -2.4132 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3842 -2.9868 3.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4723 -1.5890 2.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7199 -2.9634 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9119 -2.1934 2.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 -0.4116 2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2504 1.1213 2.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4503 0.0663 4.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3104 1.5201 3.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 1.2116 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 3.2279 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 5.1917 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0075 4.0032 2.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8274 5.1227 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7571 2.3932 2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2733 2.4293 2.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3529 1.1992 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7206 1.8400 3.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5186 2.7505 -0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1694 4.4121 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 5.2250 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0547 2.8135 -2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5537 4.4792 -2.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8367 4.0700 -2.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6703 -1.3505 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -0.9583 -0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5088 0.1991 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 0.6446 -1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 0.3113 -3.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8368 -0.2916 -2.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8532 -2.0335 -4.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8331 -2.4780 -2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4638 -2.0630 -2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 -4.2618 -2.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1823 -3.7485 -4.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 -3.9333 -3.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2952 -0.1350 -3.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4059 -1.0045 -5.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1543 -0.1958 -5.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0109 -0.9320 -6.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 0.5518 -5.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6556 -2.4724 -2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2199 -1.6024 -3.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6223 -3.3095 -1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9302 -2.9758 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2669 -0.9506 -2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6405 -2.0550 -2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5573 -2.0025 -3.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0300 -4.5162 -3.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8253 -6.5580 -2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5137 -5.5596 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3432 -5.5892 -2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6776 -4.6468 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1742 0.6425 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7821 -0.9420 0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1674 0.2212 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 42 43 1 0 10 8 1 0 43 45 1 0 12 13 1 0 45 47 1 0 12 11 2 0 13 15 1 0 11 48 1 0 17 28 1 0 45 46 1 0 15 29 1 0 38 39 1 0 17 18 1 0 43 44 1 0 29 31 2 0 36 37 1 0 28 26 1 0 34 35 1 0 31 32 1 0 15 16 1 0 26 24 1 0 13 14 1 0 16 17 1 0 32 33 1 0 29 30 1 0 24 19 1 0 3 2 1 0 33 34 1 0 3 4 1 6 10 50 1 0 2 1 1 0 34 36 1 0 6 7 1 0 8 6 1 0 8 9 1 0 36 38 1 0 24 25 1 0 6 5 1 0 17 72 1 1 38 40 2 0 19 20 1 0 5 3 1 0 20 21 1 0 40 41 1 0 21 23 2 0 3 50 1 0 21 22 1 0 41 42 2 0 26 27 1 0 19 18 1 0 48 49 1 0 10 11 1 0 26 82 1 6 24 80 1 1 19 75 1 6 18 73 1 0 18 74 1 0 10 65 1 6 8 61 1 1 6 59 1 1 5 57 1 0 5 58 1 0 12 66 1 0 13 67 1 1 15 71 1 6 31 89 1 0 32 90 1 0 32 91 1 0 33 92 1 0 33 93 1 0 34 94 1 1 36 98 1 1 40103 1 0 41104 1 0 42105 1 0 43106 1 1 45110 1 6 47114 1 0 46111 1 0 46112 1 0 46113 1 0 39100 1 0 39101 1 0 39102 1 0 44107 1 0 44108 1 0 44109 1 0 37 99 1 0 35 95 1 0 35 96 1 0 35 97 1 0 14 68 1 0 14 69 1 0 14 70 1 0 30 86 1 0 30 87 1 0 30 88 1 0 2 54 1 0 2 55 1 0 4 56 1 0 1 51 1 0 1 52 1 0 1 53 1 0 7 60 1 0 9 62 1 0 9 63 1 0 9 64 1 0 25 81 1 0 20 76 1 0 22 77 1 0 22 78 1 0 22 79 1 0 27 83 1 0 27 84 1 0 27 85 1 0 49115 1 0 49116 1 0 49117 1 0 M END 3D SDF for NP0041847 (juniperolide A)Mrv1652306212101393D 117118 0 0 0 0 999 V2000 0.5487 -7.5105 -0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8322 -6.0754 -0.1184 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4141 -5.2544 0.2617 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3336 -5.2314 -0.8276 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 -5.8420 1.4880 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2466 -4.9240 1.9607 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3299 -4.9368 1.0282 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 -3.4950 2.1763 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8590 -2.5666 2.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 -3.0073 0.8986 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3526 -1.6338 1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6265 -1.3826 1.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4108 -0.1069 2.1558 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6877 0.6967 3.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7510 0.7987 0.9322 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5909 1.8758 1.3978 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0411 3.1719 1.1450 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9552 4.1878 1.8203 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3573 4.1421 1.2018 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2121 3.1818 1.9080 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5775 3.1766 1.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2733 2.0900 2.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1746 3.9593 1.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3164 3.8172 -0.3117 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3416 4.5492 -0.9907 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9333 4.1539 -0.8851 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8473 3.8677 -2.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 3.4277 -0.2465 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 0.1132 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8465 -0.5311 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0831 0.1464 -1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7467 -0.3650 -2.6925 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3731 -1.8018 -3.0691 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8603 -2.1344 -3.1499 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7387 -3.5993 -3.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0622 -1.1712 -4.0731 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5042 -1.3597 -5.4208 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 -1.2480 -4.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0987 -0.4184 -5.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 -1.9408 -3.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6247 -2.0848 -3.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2335 -2.8133 -2.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7239 -3.0403 -1.9869 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5929 -1.9504 -2.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1619 -4.4461 -2.4754 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4074 -5.5974 -1.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5569 -4.6399 -2.2156 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7114 -0.6811 0.0943 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0316 -0.1776 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 -3.9306 0.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 -7.9963 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1362 -8.0967 0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 -7.5505 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 -5.5757 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5460 -6.0720 0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -5.1074 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5489 -6.8219 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4028 -5.9642 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6482 -5.3122 2.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9453 -5.0836 0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 -3.5504 2.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5943 -2.4132 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3842 -2.9868 3.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4723 -1.5890 2.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7199 -2.9634 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9119 -2.1934 2.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 -0.4116 2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2504 1.1213 2.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4503 0.0663 4.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3104 1.5201 3.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 1.2116 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 3.2279 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 5.1917 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0075 4.0032 2.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8274 5.1227 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7571 2.3932 2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2733 2.4293 2.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3529 1.1992 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7206 1.8400 3.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5186 2.7505 -0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1694 4.4121 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 5.2250 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0547 2.8135 -2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5537 4.4792 -2.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8367 4.0700 -2.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6703 -1.3505 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -0.9583 -0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5088 0.1991 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 0.6446 -1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 0.3113 -3.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8368 -0.2916 -2.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8532 -2.0335 -4.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8331 -2.4780 -2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4638 -2.0630 -2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 -4.2618 -2.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1823 -3.7485 -4.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 -3.9333 -3.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2952 -0.1350 -3.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4059 -1.0045 -5.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1543 -0.1958 -5.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0109 -0.9320 -6.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 0.5518 -5.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6556 -2.4724 -2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2199 -1.6024 -3.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6223 -3.3095 -1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9302 -2.9758 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2669 -0.9506 -2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6405 -2.0550 -2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5573 -2.0025 -3.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0300 -4.5162 -3.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8253 -6.5580 -2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5137 -5.5596 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3432 -5.5892 -2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6776 -4.6468 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1742 0.6425 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7821 -0.9420 0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1674 0.2212 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 42 43 1 0 0 0 0 10 8 1 0 0 0 0 43 45 1 0 0 0 0 12 13 1 0 0 0 0 45 47 1 0 0 0 0 12 11 2 0 0 0 0 13 15 1 0 0 0 0 11 48 1 0 0 0 0 17 28 1 0 0 0 0 45 46 1 0 0 0 0 15 29 1 0 0 0 0 38 39 1 0 0 0 0 17 18 1 0 0 0 0 43 44 1 0 0 0 0 29 31 2 0 0 0 0 36 37 1 0 0 0 0 28 26 1 0 0 0 0 34 35 1 0 0 0 0 31 32 1 0 0 0 0 15 16 1 0 0 0 0 26 24 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 32 33 1 0 0 0 0 29 30 1 0 0 0 0 24 19 1 0 0 0 0 3 2 1 0 0 0 0 33 34 1 0 0 0 0 3 4 1 6 0 0 0 10 50 1 0 0 0 0 2 1 1 0 0 0 0 34 36 1 0 0 0 0 6 7 1 0 0 0 0 8 6 1 0 0 0 0 8 9 1 0 0 0 0 36 38 1 0 0 0 0 24 25 1 0 0 0 0 6 5 1 0 0 0 0 17 72 1 1 0 0 0 38 40 2 0 0 0 0 19 20 1 0 0 0 0 5 3 1 0 0 0 0 20 21 1 0 0 0 0 40 41 1 0 0 0 0 21 23 2 0 0 0 0 3 50 1 0 0 0 0 21 22 1 0 0 0 0 41 42 2 0 0 0 0 26 27 1 0 0 0 0 19 18 1 0 0 0 0 48 49 1 0 0 0 0 10 11 1 0 0 0 0 26 82 1 6 0 0 0 24 80 1 1 0 0 0 19 75 1 6 0 0 0 18 73 1 0 0 0 0 18 74 1 0 0 0 0 10 65 1 6 0 0 0 8 61 1 1 0 0 0 6 59 1 1 0 0 0 5 57 1 0 0 0 0 5 58 1 0 0 0 0 12 66 1 0 0 0 0 13 67 1 1 0 0 0 15 71 1 6 0 0 0 31 89 1 0 0 0 0 32 90 1 0 0 0 0 32 91 1 0 0 0 0 33 92 1 0 0 0 0 33 93 1 0 0 0 0 34 94 1 1 0 0 0 36 98 1 1 0 0 0 40103 1 0 0 0 0 41104 1 0 0 0 0 42105 1 0 0 0 0 43106 1 1 0 0 0 45110 1 6 0 0 0 47114 1 0 0 0 0 46111 1 0 0 0 0 46112 1 0 0 0 0 46113 1 0 0 0 0 39100 1 0 0 0 0 39101 1 0 0 0 0 39102 1 0 0 0 0 44107 1 0 0 0 0 44108 1 0 0 0 0 44109 1 0 0 0 0 37 99 1 0 0 0 0 35 95 1 0 0 0 0 35 96 1 0 0 0 0 35 97 1 0 0 0 0 14 68 1 0 0 0 0 14 69 1 0 0 0 0 14 70 1 0 0 0 0 30 86 1 0 0 0 0 30 87 1 0 0 0 0 30 88 1 0 0 0 0 2 54 1 0 0 0 0 2 55 1 0 0 0 0 4 56 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 7 60 1 0 0 0 0 9 62 1 0 0 0 0 9 63 1 0 0 0 0 9 64 1 0 0 0 0 25 81 1 0 0 0 0 20 76 1 0 0 0 0 22 77 1 0 0 0 0 22 78 1 0 0 0 0 22 79 1 0 0 0 0 27 83 1 0 0 0 0 27 84 1 0 0 0 0 27 85 1 0 0 0 0 49115 1 0 0 0 0 49116 1 0 0 0 0 49117 1 0 0 0 0 M END > <DATABASE_ID> NP0041847 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]([H])(C(=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(N([H])C(=O)C([H])([H])[H])C1([H])[H])[C@]([H])(C(\[H])=C(/OC([H])([H])[H])[C@@]1([H])O[C@@](O[H])(C([H])([H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]1([H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C39H67NO10/c1-12-39(46)21-32(43)27(7)38(50-39)33(47-11)19-26(6)37(49-34-20-31(40-30(10)42)36(45)29(9)48-34)25(5)18-14-17-24(4)35(44)23(3)16-13-15-22(2)28(8)41/h13,15-16,18-19,22,24,26-29,31-32,34-38,41,43-46H,12,14,17,20-21H2,1-11H3,(H,40,42)/b15-13+,23-16+,25-18+,33-19-/t22-,24+,26+,27+,28-,29-,31-,32+,34+,35+,36-,37+,38+,39+/m1/s1 > <INCHI_KEY> VKTMHUQROSPCEW-BBAYZAQASA-N > <FORMULA> C39H67NO10 > <MOLECULAR_WEIGHT> 709.962 > <EXACT_MASS> 709.476497361 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 117 > <JCHEM_AVERAGE_POLARIZABILITY> 79.30585242039406 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> N-[(2R,3S,4R,6R)-6-{[(1Z,3S,4R,5E,9S,10R,11E,13E,15R,16R)-1-[(2S,3S,4S,6S)-6-ethyl-4,6-dihydroxy-3-methyloxan-2-yl]-10,16-dihydroxy-1-methoxy-3,5,9,11,15-pentamethylheptadeca-1,5,11,13-tetraen-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]acetamide > <ALOGPS_LOGP> 4.00 > <JCHEM_LOGP> 3.954840421 > <ALOGPS_LOGS> -5.01 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.568133762993074 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.963654422456424 > <JCHEM_PKA_STRONGEST_BASIC> -0.7259076812220843 > <JCHEM_POLAR_SURFACE_AREA> 167.16999999999996 > <JCHEM_REFRACTIVITY> 197.39030000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 17 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.96e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> N-[(2R,3S,4R,6R)-6-{[(1Z,3S,4R,5E,9S,10R,11E,13E,15R,16R)-1-[(2S,3S,4S,6S)-6-ethyl-4,6-dihydroxy-3-methyloxan-2-yl]-10,16-dihydroxy-1-methoxy-3,5,9,11,15-pentamethylheptadeca-1,5,11,13-tetraen-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]acetamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0041847 (juniperolide A)RDKit 3D 117118 0 0 0 0 0 0 0 0999 V2000 0.5487 -7.5105 -0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8322 -6.0754 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4141 -5.2544 0.2617 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3336 -5.2314 -0.8276 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 -5.8420 1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -4.9240 1.9607 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3299 -4.9368 1.0282 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 -3.4950 2.1763 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8590 -2.5666 2.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 -3.0073 0.8986 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3526 -1.6338 1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6265 -1.3826 1.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4108 -0.1069 2.1558 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6877 0.6967 3.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7510 0.7987 0.9322 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5909 1.8758 1.3978 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0411 3.1719 1.1450 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9552 4.1878 1.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3573 4.1421 1.2018 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2121 3.1818 1.9080 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5775 3.1766 1.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2733 2.0900 2.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1746 3.9593 1.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3164 3.8172 -0.3117 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3416 4.5492 -0.9907 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9333 4.1539 -0.8851 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8473 3.8677 -2.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 3.4277 -0.2465 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 0.1132 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8465 -0.5311 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0831 0.1464 -1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7467 -0.3650 -2.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3731 -1.8018 -3.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8603 -2.1344 -3.1499 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7387 -3.5993 -3.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0622 -1.1712 -4.0731 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5042 -1.3597 -5.4208 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 -1.2480 -4.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0987 -0.4184 -5.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 -1.9408 -3.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6247 -2.0848 -3.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2335 -2.8133 -2.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7239 -3.0403 -1.9869 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5929 -1.9504 -2.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1619 -4.4461 -2.4754 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4074 -5.5974 -1.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5569 -4.6399 -2.2156 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7114 -0.6811 0.0943 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0316 -0.1776 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 -3.9306 0.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 -7.9963 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1362 -8.0967 0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 -7.5505 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 -5.5757 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5460 -6.0720 0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -5.1074 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5489 -6.8219 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4028 -5.9642 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6482 -5.3122 2.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9453 -5.0836 0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 -3.5504 2.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5943 -2.4132 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3842 -2.9868 3.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4723 -1.5890 2.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7199 -2.9634 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9119 -2.1934 2.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 -0.4116 2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2504 1.1213 2.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4503 0.0663 4.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3104 1.5201 3.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 1.2116 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 3.2279 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 5.1917 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0075 4.0032 2.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8274 5.1227 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7571 2.3932 2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2733 2.4293 2.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3529 1.1992 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7206 1.8400 3.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5186 2.7505 -0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1694 4.4121 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 5.2250 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0547 2.8135 -2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5537 4.4792 -2.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8367 4.0700 -2.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6703 -1.3505 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -0.9583 -0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5088 0.1991 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 0.6446 -1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 0.3113 -3.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8368 -0.2916 -2.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8532 -2.0335 -4.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8331 -2.4780 -2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4638 -2.0630 -2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 -4.2618 -2.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1823 -3.7485 -4.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 -3.9333 -3.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2952 -0.1350 -3.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4059 -1.0045 -5.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1543 -0.1958 -5.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0109 -0.9320 -6.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 0.5518 -5.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6556 -2.4724 -2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2199 -1.6024 -3.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6223 -3.3095 -1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9302 -2.9758 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2669 -0.9506 -2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6405 -2.0550 -2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5573 -2.0025 -3.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0300 -4.5162 -3.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8253 -6.5580 -2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5137 -5.5596 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3432 -5.5892 -2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6776 -4.6468 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1742 0.6425 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7821 -0.9420 0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1674 0.2212 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 42 43 1 0 10 8 1 0 43 45 1 0 12 13 1 0 45 47 1 0 12 11 2 0 13 15 1 0 11 48 1 0 17 28 1 0 45 46 1 0 15 29 1 0 38 39 1 0 17 18 1 0 43 44 1 0 29 31 2 0 36 37 1 0 28 26 1 0 34 35 1 0 31 32 1 0 15 16 1 0 26 24 1 0 13 14 1 0 16 17 1 0 32 33 1 0 29 30 1 0 24 19 1 0 3 2 1 0 33 34 1 0 3 4 1 6 10 50 1 0 2 1 1 0 34 36 1 0 6 7 1 0 8 6 1 0 8 9 1 0 36 38 1 0 24 25 1 0 6 5 1 0 17 72 1 1 38 40 2 0 19 20 1 0 5 3 1 0 20 21 1 0 40 41 1 0 21 23 2 0 3 50 1 0 21 22 1 0 41 42 2 0 26 27 1 0 19 18 1 0 48 49 1 0 10 11 1 0 26 82 1 6 24 80 1 1 19 75 1 6 18 73 1 0 18 74 1 0 10 65 1 6 8 61 1 1 6 59 1 1 5 57 1 0 5 58 1 0 12 66 1 0 13 67 1 1 15 71 1 6 31 89 1 0 32 90 1 0 32 91 1 0 33 92 1 0 33 93 1 0 34 94 1 1 36 98 1 1 40103 1 0 41104 1 0 42105 1 0 43106 1 1 45110 1 6 47114 1 0 46111 1 0 46112 1 0 46113 1 0 39100 1 0 39101 1 0 39102 1 0 44107 1 0 44108 1 0 44109 1 0 37 99 1 0 35 95 1 0 35 96 1 0 35 97 1 0 14 68 1 0 14 69 1 0 14 70 1 0 30 86 1 0 30 87 1 0 30 88 1 0 2 54 1 0 2 55 1 0 4 56 1 0 1 51 1 0 1 52 1 0 1 53 1 0 7 60 1 0 9 62 1 0 9 63 1 0 9 64 1 0 25 81 1 0 20 76 1 0 22 77 1 0 22 78 1 0 22 79 1 0 27 83 1 0 27 84 1 0 27 85 1 0 49115 1 0 49116 1 0 49117 1 0 M END PDB for NP0041847 (juniperolide A)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 0.549 -7.511 -0.539 0.00 0.00 C+0 HETATM 2 C UNK 0 0.832 -6.075 -0.118 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.414 -5.254 0.262 0.00 0.00 C+0 HETATM 4 O UNK 0 -1.334 -5.231 -0.828 0.00 0.00 O+0 HETATM 5 C UNK 0 -1.121 -5.842 1.488 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.247 -4.924 1.961 0.00 0.00 C+0 HETATM 7 O UNK 0 -3.330 -4.937 1.028 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.728 -3.495 2.176 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.859 -2.567 2.622 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.009 -3.007 0.899 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.353 -1.634 1.030 0.00 0.00 C+0 HETATM 12 C UNK 0 0.627 -1.383 1.920 0.00 0.00 C+0 HETATM 13 C UNK 0 1.411 -0.107 2.156 0.00 0.00 C+0 HETATM 14 C UNK 0 0.688 0.697 3.249 0.00 0.00 C+0 HETATM 15 C UNK 0 1.751 0.799 0.932 0.00 0.00 C+0 HETATM 16 O UNK 0 2.591 1.876 1.398 0.00 0.00 O+0 HETATM 17 C UNK 0 2.041 3.172 1.145 0.00 0.00 C+0 HETATM 18 C UNK 0 2.955 4.188 1.820 0.00 0.00 C+0 HETATM 19 C UNK 0 4.357 4.142 1.202 0.00 0.00 C+0 HETATM 20 N UNK 0 5.212 3.182 1.908 0.00 0.00 N+0 HETATM 21 C UNK 0 6.577 3.177 1.765 0.00 0.00 C+0 HETATM 22 C UNK 0 7.273 2.090 2.536 0.00 0.00 C+0 HETATM 23 O UNK 0 7.175 3.959 1.032 0.00 0.00 O+0 HETATM 24 C UNK 0 4.316 3.817 -0.312 0.00 0.00 C+0 HETATM 25 O UNK 0 5.342 4.549 -0.991 0.00 0.00 O+0 HETATM 26 C UNK 0 2.933 4.154 -0.885 0.00 0.00 C+0 HETATM 27 C UNK 0 2.847 3.868 -2.381 0.00 0.00 C+0 HETATM 28 O UNK 0 1.876 3.428 -0.247 0.00 0.00 O+0 HETATM 29 C UNK 0 2.546 0.113 -0.181 0.00 0.00 C+0 HETATM 30 C UNK 0 3.846 -0.531 0.218 0.00 0.00 C+0 HETATM 31 C UNK 0 2.083 0.146 -1.448 0.00 0.00 C+0 HETATM 32 C UNK 0 2.747 -0.365 -2.692 0.00 0.00 C+0 HETATM 33 C UNK 0 2.373 -1.802 -3.069 0.00 0.00 C+0 HETATM 34 C UNK 0 0.860 -2.134 -3.150 0.00 0.00 C+0 HETATM 35 C UNK 0 0.739 -3.599 -3.608 0.00 0.00 C+0 HETATM 36 C UNK 0 0.062 -1.171 -4.073 0.00 0.00 C+0 HETATM 37 O UNK 0 0.504 -1.360 -5.421 0.00 0.00 O+0 HETATM 38 C UNK 0 -1.468 -1.248 -4.078 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.099 -0.418 -5.176 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.184 -1.941 -3.167 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.625 -2.085 -3.104 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.234 -2.813 -2.154 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.724 -3.040 -1.987 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.593 -1.950 -2.635 0.00 0.00 C+0 HETATM 45 C UNK 0 -6.162 -4.446 -2.475 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.407 -5.597 -1.815 0.00 0.00 C+0 HETATM 47 O UNK 0 -7.557 -4.640 -2.216 0.00 0.00 O+0 HETATM 48 O UNK 0 -0.711 -0.681 0.094 0.00 0.00 O+0 HETATM 49 C UNK 0 -2.032 -0.178 0.271 0.00 0.00 C+0 HETATM 50 O UNK 0 0.033 -3.931 0.535 0.00 0.00 O+0 HETATM 51 H UNK 0 1.477 -7.996 -0.856 0.00 0.00 H+0 HETATM 52 H UNK 0 0.136 -8.097 0.287 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.152 -7.551 -1.379 0.00 0.00 H+0 HETATM 54 H UNK 0 1.349 -5.576 -0.947 0.00 0.00 H+0 HETATM 55 H UNK 0 1.546 -6.072 0.715 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.794 -5.107 -1.629 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.549 -6.822 1.246 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.403 -5.964 2.308 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.648 -5.312 2.904 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.945 -5.084 0.137 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.996 -3.550 2.994 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.594 -2.413 1.825 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.384 -2.987 3.486 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.472 -1.589 2.925 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.720 -2.963 0.067 0.00 0.00 H+0 HETATM 66 H UNK 0 0.912 -2.193 2.590 0.00 0.00 H+0 HETATM 67 H UNK 0 2.367 -0.412 2.604 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.250 1.121 2.875 0.00 0.00 H+0 HETATM 69 H UNK 0 0.450 0.066 4.114 0.00 0.00 H+0 HETATM 70 H UNK 0 1.310 1.520 3.614 0.00 0.00 H+0 HETATM 71 H UNK 0 0.815 1.212 0.537 0.00 0.00 H+0 HETATM 72 H UNK 0 1.050 3.228 1.610 0.00 0.00 H+0 HETATM 73 H UNK 0 2.537 5.192 1.675 0.00 0.00 H+0 HETATM 74 H UNK 0 3.007 4.003 2.900 0.00 0.00 H+0 HETATM 75 H UNK 0 4.827 5.123 1.355 0.00 0.00 H+0 HETATM 76 H UNK 0 4.757 2.393 2.357 0.00 0.00 H+0 HETATM 77 H UNK 0 8.273 2.429 2.819 0.00 0.00 H+0 HETATM 78 H UNK 0 7.353 1.199 1.907 0.00 0.00 H+0 HETATM 79 H UNK 0 6.721 1.840 3.446 0.00 0.00 H+0 HETATM 80 H UNK 0 4.519 2.751 -0.472 0.00 0.00 H+0 HETATM 81 H UNK 0 6.169 4.412 -0.477 0.00 0.00 H+0 HETATM 82 H UNK 0 2.732 5.225 -0.753 0.00 0.00 H+0 HETATM 83 H UNK 0 3.055 2.813 -2.590 0.00 0.00 H+0 HETATM 84 H UNK 0 3.554 4.479 -2.950 0.00 0.00 H+0 HETATM 85 H UNK 0 1.837 4.070 -2.753 0.00 0.00 H+0 HETATM 86 H UNK 0 3.670 -1.351 0.921 0.00 0.00 H+0 HETATM 87 H UNK 0 4.392 -0.958 -0.627 0.00 0.00 H+0 HETATM 88 H UNK 0 4.509 0.199 0.693 0.00 0.00 H+0 HETATM 89 H UNK 0 1.129 0.645 -1.625 0.00 0.00 H+0 HETATM 90 H UNK 0 2.493 0.311 -3.518 0.00 0.00 H+0 HETATM 91 H UNK 0 3.837 -0.292 -2.607 0.00 0.00 H+0 HETATM 92 H UNK 0 2.853 -2.034 -4.029 0.00 0.00 H+0 HETATM 93 H UNK 0 2.833 -2.478 -2.335 0.00 0.00 H+0 HETATM 94 H UNK 0 0.464 -2.063 -2.131 0.00 0.00 H+0 HETATM 95 H UNK 0 1.262 -4.262 -2.912 0.00 0.00 H+0 HETATM 96 H UNK 0 1.182 -3.749 -4.599 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.301 -3.933 -3.657 0.00 0.00 H+0 HETATM 98 H UNK 0 0.295 -0.135 -3.805 0.00 0.00 H+0 HETATM 99 H UNK 0 1.406 -1.004 -5.480 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.154 -0.196 -5.007 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.011 -0.932 -6.139 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.595 0.552 -5.254 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.656 -2.472 -2.379 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.220 -1.602 -3.872 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.622 -3.309 -1.402 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.930 -2.976 -0.909 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.267 -0.951 -2.327 0.00 0.00 H+0 HETATM 108 H UNK 0 -7.641 -2.055 -2.333 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.557 -2.002 -3.728 0.00 0.00 H+0 HETATM 110 H UNK 0 -6.030 -4.516 -3.562 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.825 -6.558 -2.137 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.514 -5.560 -0.726 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.343 -5.589 -2.067 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.678 -4.647 -1.250 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.174 0.643 -0.439 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.782 -0.942 0.055 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.167 0.221 1.281 0.00 0.00 H+0 CONECT 1 2 51 52 53 CONECT 2 3 1 54 55 CONECT 3 2 4 5 50 CONECT 4 3 56 CONECT 5 6 3 57 58 CONECT 6 7 8 5 59 CONECT 7 6 60 CONECT 8 10 6 9 61 CONECT 9 8 62 63 64 CONECT 10 8 50 11 65 CONECT 11 12 48 10 CONECT 12 13 11 66 CONECT 13 12 15 14 67 CONECT 14 13 68 69 70 CONECT 15 13 29 16 71 CONECT 16 15 17 CONECT 17 28 18 16 72 CONECT 18 17 19 73 74 CONECT 19 24 20 18 75 CONECT 20 19 21 76 CONECT 21 20 23 22 CONECT 22 21 77 78 79 CONECT 23 21 CONECT 24 26 19 25 80 CONECT 25 24 81 CONECT 26 28 24 27 82 CONECT 27 26 83 84 85 CONECT 28 17 26 CONECT 29 15 31 30 CONECT 30 29 86 87 88 CONECT 31 29 32 89 CONECT 32 31 33 90 91 CONECT 33 32 34 92 93 CONECT 34 35 33 36 94 CONECT 35 34 95 96 97 CONECT 36 37 34 38 98 CONECT 37 36 99 CONECT 38 39 36 40 CONECT 39 38 100 101 102 CONECT 40 38 41 103 CONECT 41 40 42 104 CONECT 42 43 41 105 CONECT 43 42 45 44 106 CONECT 44 43 107 108 109 CONECT 45 43 47 46 110 CONECT 46 45 111 112 113 CONECT 47 45 114 CONECT 48 11 49 CONECT 49 48 115 116 117 CONECT 50 10 3 CONECT 51 1 CONECT 52 1 CONECT 53 1 CONECT 54 2 CONECT 55 2 CONECT 56 4 CONECT 57 5 CONECT 58 5 CONECT 59 6 CONECT 60 7 CONECT 61 8 CONECT 62 9 CONECT 63 9 CONECT 64 9 CONECT 65 10 CONECT 66 12 CONECT 67 13 CONECT 68 14 CONECT 69 14 CONECT 70 14 CONECT 71 15 CONECT 72 17 CONECT 73 18 CONECT 74 18 CONECT 75 19 CONECT 76 20 CONECT 77 22 CONECT 78 22 CONECT 79 22 CONECT 80 24 CONECT 81 25 CONECT 82 26 CONECT 83 27 CONECT 84 27 CONECT 85 27 CONECT 86 30 CONECT 87 30 CONECT 88 30 CONECT 89 31 CONECT 90 32 CONECT 91 32 CONECT 92 33 CONECT 93 33 CONECT 94 34 CONECT 95 35 CONECT 96 35 CONECT 97 35 CONECT 98 36 CONECT 99 37 CONECT 100 39 CONECT 101 39 CONECT 102 39 CONECT 103 40 CONECT 104 41 CONECT 105 42 CONECT 106 43 CONECT 107 44 CONECT 108 44 CONECT 109 44 CONECT 110 45 CONECT 111 46 CONECT 112 46 CONECT 113 46 CONECT 114 47 CONECT 115 49 CONECT 116 49 CONECT 117 49 MASTER 0 0 0 0 0 0 0 0 117 0 236 0 END SMILES for NP0041847 (juniperolide A)[H]O[C@@]([H])(C(=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(N([H])C(=O)C([H])([H])[H])C1([H])[H])[C@]([H])(C(\[H])=C(/OC([H])([H])[H])[C@@]1([H])O[C@@](O[H])(C([H])([H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]1([H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0041847 (juniperolide A)InChI=1S/C39H67NO10/c1-12-39(46)21-32(43)27(7)38(50-39)33(47-11)19-26(6)37(49-34-20-31(40-30(10)42)36(45)29(9)48-34)25(5)18-14-17-24(4)35(44)23(3)16-13-15-22(2)28(8)41/h13,15-16,18-19,22,24,26-29,31-32,34-38,41,43-46H,12,14,17,20-21H2,1-11H3,(H,40,42)/b15-13+,23-16+,25-18+,33-19-/t22-,24+,26+,27+,28-,29-,31-,32+,34+,35+,36-,37+,38+,39+/m1/s1 3D Structure for NP0041847 (juniperolide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C39H67NO10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 709.9620 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 709.47650 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | N-[(2R,3S,4R,6R)-6-{[(1Z,3S,4R,5E,9S,10R,11E,13E,15R,16R)-1-[(2S,3S,4S,6S)-6-ethyl-4,6-dihydroxy-3-methyloxan-2-yl]-10,16-dihydroxy-1-methoxy-3,5,9,11,15-pentamethylheptadeca-1,5,11,13-tetraen-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | N-[(2R,3S,4R,6R)-6-{[(1Z,3S,4R,5E,9S,10R,11E,13E,15R,16R)-1-[(2S,3S,4S,6S)-6-ethyl-4,6-dihydroxy-3-methyloxan-2-yl]-10,16-dihydroxy-1-methoxy-3,5,9,11,15-pentamethylheptadeca-1,5,11,13-tetraen-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]([H])(C(=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(N([H])C(=O)C([H])([H])[H])C1([H])[H])[C@]([H])(C(\[H])=C(/OC([H])([H])[H])[C@@]1([H])O[C@@](O[H])(C([H])([H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]1([H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C39H67NO10/c1-12-39(46)21-32(43)27(7)38(50-39)33(47-11)19-26(6)37(49-34-20-31(40-30(10)42)36(45)29(9)48-34)25(5)18-14-17-24(4)35(44)23(3)16-13-15-22(2)28(8)41/h13,15-16,18-19,22,24,26-29,31-32,34-38,41,43-46H,12,14,17,20-21H2,1-11H3,(H,40,42)/b15-13+,23-16+,25-18+,33-19-/t22-,24+,26+,27+,28-,29-,31-,32+,34+,35+,36-,37+,38+,39+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VKTMHUQROSPCEW-BBAYZAQASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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