Showing NP-Card for Julichrome-Q2,3 (NP0021748)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 07:01:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:37:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0021748 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Julichrome-Q2,3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Julichrome-Q2,3 is found in Streptomyces shiodaensis. It was first documented in 1969 (PMID: 5802376). Based on a literature review very few articles have been published on Julichrome-Q2,3. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0021748 (Julichrome-Q2,3)Mrv1652307042108013D 86 92 0 0 0 0 999 V2000 10.6445 0.8400 -2.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4606 0.2833 -1.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4583 -0.0483 -2.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3683 0.0962 -0.5206 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2000 -0.4347 0.0119 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3868 -1.7000 0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3178 0.5231 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8476 1.7643 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3043 2.0186 0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0166 2.7285 1.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6517 2.5302 1.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8705 3.5227 2.2417 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1395 1.3089 1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9480 0.2660 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -0.9589 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 -1.9042 -0.0483 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8558 -1.1478 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2914 -2.3200 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 -2.4285 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0753 -1.4418 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3861 -1.5577 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1802 -2.4517 0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 -2.4995 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1123 -1.6146 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3080 -0.7071 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9827 -0.6759 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 0.2152 -1.1759 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9114 0.2370 -1.7901 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6648 -0.2866 -3.0831 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3751 0.5088 -1.5837 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1411 -0.2120 -2.5352 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1762 -0.4663 -1.0669 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5549 -1.6934 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0988 -2.8190 -0.4481 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5685 -0.1286 -0.6133 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1011 -1.0784 0.4526 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2673 -1.0767 1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4614 -0.6901 0.6612 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5120 -1.5128 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8848 -1.0389 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1835 -2.5857 -0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7888 1.3053 -0.2490 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4535 2.0119 -1.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6406 1.3234 0.8629 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5073 2.0804 0.0171 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7069 1.9108 -1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4128 2.8958 -1.8706 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6827 -0.3179 0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9430 0.7166 1.4928 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0676 -0.1612 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7004 1.0671 1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9316 1.9471 1.8954 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8637 1.8569 -2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4830 0.8604 -3.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5584 0.2479 -2.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5366 -0.7686 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7930 -1.8342 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5113 -1.7529 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3483 -2.6476 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9386 1.3754 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4525 3.0574 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6728 2.2267 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4432 3.6960 1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9805 3.7139 2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9468 -3.0670 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4361 -3.3424 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7532 -3.1395 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2182 -3.1956 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4341 0.8621 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3295 1.1836 -1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2081 -1.1451 -3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2578 -0.3378 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1384 -2.0651 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2619 -0.6874 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7833 -0.5274 2.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1690 -2.1227 2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6636 -1.8303 0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1443 -0.2199 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9505 -0.5918 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9795 1.2953 -2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7138 2.5391 -2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1225 2.7854 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4251 1.9004 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7613 3.1256 0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9411 1.7200 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0643 0.6865 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 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 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 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 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 6 0 0 0 32 31 1 6 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 35 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 1 0 0 0 42 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 20 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 14 7 1 0 0 0 0 50 17 1 0 0 0 0 51 13 1 0 0 0 0 26 21 1 0 0 0 0 32 30 1 0 0 0 0 33 24 1 0 0 0 0 46 30 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 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 9 60 1 0 0 0 0 9 61 1 0 0 0 0 9 62 1 0 0 0 0 10 63 1 0 0 0 0 12 64 1 0 0 0 0 18 65 1 0 0 0 0 19 66 1 0 0 0 0 22 67 1 0 0 0 0 23 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 6 0 0 0 29 71 1 0 0 0 0 35 72 1 6 0 0 0 36 73 1 6 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 43 82 1 0 0 0 0 44 83 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 49 86 1 0 0 0 0 M END 3D MOL for NP0021748 (Julichrome-Q2,3)RDKit 3D 86 92 0 0 0 0 0 0 0 0999 V2000 10.6445 0.8400 -2.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4606 0.2833 -1.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4583 -0.0483 -2.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3683 0.0962 -0.5206 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2000 -0.4347 0.0119 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3868 -1.7000 0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3178 0.5231 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8476 1.7643 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3043 2.0186 0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0166 2.7285 1.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6517 2.5302 1.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8705 3.5227 2.2417 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1395 1.3089 1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9480 0.2660 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -0.9589 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 -1.9042 -0.0483 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8558 -1.1478 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2914 -2.3200 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 -2.4285 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0753 -1.4418 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3861 -1.5577 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1802 -2.4517 0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 -2.4995 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1123 -1.6146 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3080 -0.7071 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9827 -0.6759 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 0.2152 -1.1759 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9114 0.2370 -1.7901 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6648 -0.2866 -3.0831 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3751 0.5088 -1.5837 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1411 -0.2120 -2.5352 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1762 -0.4663 -1.0669 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5549 -1.6934 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0988 -2.8190 -0.4481 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5685 -0.1286 -0.6133 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1011 -1.0784 0.4526 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2673 -1.0767 1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4614 -0.6901 0.6612 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5120 -1.5128 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8848 -1.0389 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1835 -2.5857 -0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7888 1.3053 -0.2490 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4535 2.0119 -1.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6406 1.3234 0.8629 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5073 2.0804 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7069 1.9108 -1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4128 2.8958 -1.8706 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6827 -0.3179 0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9430 0.7166 1.4928 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0676 -0.1612 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7004 1.0671 1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9316 1.9471 1.8954 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8637 1.8569 -2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4830 0.8604 -3.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5584 0.2479 -2.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5366 -0.7686 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7930 -1.8342 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5113 -1.7529 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3483 -2.6476 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9386 1.3754 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4525 3.0574 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6728 2.2267 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4432 3.6960 1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9805 3.7139 2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9468 -3.0670 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4361 -3.3424 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7532 -3.1395 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2182 -3.1956 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4341 0.8621 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3295 1.1836 -1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2081 -1.1451 -3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2578 -0.3378 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1384 -2.0651 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2619 -0.6874 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7833 -0.5274 2.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1690 -2.1227 2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6636 -1.8303 0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1443 -0.2199 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9505 -0.5918 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9795 1.2953 -2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7138 2.5391 -2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1225 2.7854 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4251 1.9004 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7613 3.1256 0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9411 1.7200 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0643 0.6865 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 25 28 1 0 28 29 1 0 28 30 1 0 30 31 1 6 32 31 1 6 32 33 1 0 33 34 2 0 32 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 39 40 1 0 39 41 2 0 35 42 1 0 42 43 1 0 42 44 1 1 42 45 1 0 45 46 1 0 46 47 2 0 20 48 1 0 48 49 1 0 48 50 2 0 50 51 1 0 51 52 2 0 14 7 1 0 50 17 1 0 51 13 1 0 26 21 1 0 32 30 1 0 33 24 1 0 46 30 1 0 1 53 1 0 1 54 1 0 1 55 1 0 5 56 1 6 6 57 1 0 6 58 1 0 6 59 1 0 9 60 1 0 9 61 1 0 9 62 1 0 10 63 1 0 12 64 1 0 18 65 1 0 19 66 1 0 22 67 1 0 23 68 1 0 27 69 1 0 28 70 1 6 29 71 1 0 35 72 1 6 36 73 1 6 37 74 1 0 37 75 1 0 37 76 1 0 40 77 1 0 40 78 1 0 40 79 1 0 43 80 1 0 43 81 1 0 43 82 1 0 44 83 1 0 45 84 1 0 45 85 1 0 49 86 1 0 M END 3D SDF for NP0021748 (Julichrome-Q2,3)Mrv1652307042108013D 86 92 0 0 0 0 999 V2000 10.6445 0.8400 -2.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4606 0.2833 -1.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4583 -0.0483 -2.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3683 0.0962 -0.5206 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2000 -0.4347 0.0119 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3868 -1.7000 0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3178 0.5231 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8476 1.7643 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3043 2.0186 0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0166 2.7285 1.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6517 2.5302 1.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8705 3.5227 2.2417 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1395 1.3089 1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9480 0.2660 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -0.9589 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 -1.9042 -0.0483 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8558 -1.1478 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2914 -2.3200 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 -2.4285 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0753 -1.4418 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3861 -1.5577 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1802 -2.4517 0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 -2.4995 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1123 -1.6146 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3080 -0.7071 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9827 -0.6759 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 0.2152 -1.1759 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9114 0.2370 -1.7901 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6648 -0.2866 -3.0831 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3751 0.5088 -1.5837 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1411 -0.2120 -2.5352 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1762 -0.4663 -1.0669 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5549 -1.6934 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0988 -2.8190 -0.4481 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5685 -0.1286 -0.6133 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1011 -1.0784 0.4526 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2673 -1.0767 1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4614 -0.6901 0.6612 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5120 -1.5128 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8848 -1.0389 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1835 -2.5857 -0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7888 1.3053 -0.2490 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4535 2.0119 -1.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6406 1.3234 0.8629 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5073 2.0804 0.0171 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7069 1.9108 -1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4128 2.8958 -1.8706 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6827 -0.3179 0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9430 0.7166 1.4928 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0676 -0.1612 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7004 1.0671 1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9316 1.9471 1.8954 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8637 1.8569 -2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4830 0.8604 -3.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5584 0.2479 -2.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5366 -0.7686 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7930 -1.8342 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5113 -1.7529 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3483 -2.6476 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9386 1.3754 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4525 3.0574 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6728 2.2267 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4432 3.6960 1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9805 3.7139 2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9468 -3.0670 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4361 -3.3424 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7532 -3.1395 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2182 -3.1956 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4341 0.8621 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3295 1.1836 -1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2081 -1.1451 -3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2578 -0.3378 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1384 -2.0651 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2619 -0.6874 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7833 -0.5274 2.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1690 -2.1227 2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6636 -1.8303 0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1443 -0.2199 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9505 -0.5918 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9795 1.2953 -2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7138 2.5391 -2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1225 2.7854 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4251 1.9004 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7613 3.1256 0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9411 1.7200 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0643 0.6865 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 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 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 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 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 6 0 0 0 32 31 1 6 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 35 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 1 0 0 0 42 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 20 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 14 7 1 0 0 0 0 50 17 1 0 0 0 0 51 13 1 0 0 0 0 26 21 1 0 0 0 0 32 30 1 0 0 0 0 33 24 1 0 0 0 0 46 30 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 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 9 60 1 0 0 0 0 9 61 1 0 0 0 0 9 62 1 0 0 0 0 10 63 1 0 0 0 0 12 64 1 0 0 0 0 18 65 1 0 0 0 0 19 66 1 0 0 0 0 22 67 1 0 0 0 0 23 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 6 0 0 0 29 71 1 0 0 0 0 35 72 1 6 0 0 0 36 73 1 6 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 43 82 1 0 0 0 0 44 83 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 49 86 1 0 0 0 0 M END > <DATABASE_ID> NP0021748 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C(=C(C2=C1C(=O)C1=C(O[H])C(=C([H])C([H])=C1C2=O)C1=C([H])C([H])=C2C(=O)[C@]34O[C@]3(C(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@]4([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C2=C1O[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C38H34O14/c1-13-11-22(41)27-28(24(13)14(2)50-16(4)39)31(45)20-9-7-18(29(43)25(20)32(27)46)19-8-10-21-26(30(19)44)35(48)37-23(42)12-36(6,49)33(15(3)51-17(5)40)38(37,52-37)34(21)47/h7-11,14-15,33,35,41,43-44,48-49H,12H2,1-6H3/t14-,15+,33-,35+,36-,37+,38-/m0/s1 > <INCHI_KEY> UAASTADBBAWQPM-SFHWINAFSA-N > <FORMULA> C38H34O14 > <MOLECULAR_WEIGHT> 714.676 > <EXACT_MASS> 714.194855775 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 86 > <JCHEM_AVERAGE_POLARIZABILITY> 73.08197609605085 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R)-1-[(1R,2R,10R,11S,12S)-5-{5-[(1S)-1-(acetyloxy)ethyl]-1,8-dihydroxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl}-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3,5,7-trien-11-yl]ethyl acetate > <ALOGPS_LOGP> 3.31 > <JCHEM_LOGP> 4.085305943 > <ALOGPS_LOGS> -4.44 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 7.906485143111114 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.169092950891096 > <JCHEM_PKA_STRONGEST_BASIC> -3.061742294715957 > <JCHEM_POLAR_SURFACE_AREA> 234.55999999999995 > <JCHEM_REFRACTIVITY> 179.27830000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.61e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R)-1-[(1R,2R,10R,11S,12S)-5-{5-[(1S)-1-(acetyloxy)ethyl]-1,8-dihydroxy-6-methyl-9,10-dioxoanthracen-2-yl}-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3,5,7-trien-11-yl]ethyl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0021748 (Julichrome-Q2,3)RDKit 3D 86 92 0 0 0 0 0 0 0 0999 V2000 10.6445 0.8400 -2.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4606 0.2833 -1.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4583 -0.0483 -2.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3683 0.0962 -0.5206 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2000 -0.4347 0.0119 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3868 -1.7000 0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3178 0.5231 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8476 1.7643 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3043 2.0186 0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0166 2.7285 1.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6517 2.5302 1.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8705 3.5227 2.2417 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1395 1.3089 1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9480 0.2660 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -0.9589 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 -1.9042 -0.0483 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8558 -1.1478 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2914 -2.3200 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 -2.4285 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0753 -1.4418 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3861 -1.5577 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1802 -2.4517 0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 -2.4995 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1123 -1.6146 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3080 -0.7071 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9827 -0.6759 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 0.2152 -1.1759 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9114 0.2370 -1.7901 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6648 -0.2866 -3.0831 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3751 0.5088 -1.5837 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1411 -0.2120 -2.5352 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1762 -0.4663 -1.0669 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5549 -1.6934 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0988 -2.8190 -0.4481 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5685 -0.1286 -0.6133 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1011 -1.0784 0.4526 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2673 -1.0767 1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4614 -0.6901 0.6612 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5120 -1.5128 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8848 -1.0389 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1835 -2.5857 -0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7888 1.3053 -0.2490 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4535 2.0119 -1.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6406 1.3234 0.8629 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5073 2.0804 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7069 1.9108 -1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4128 2.8958 -1.8706 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6827 -0.3179 0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9430 0.7166 1.4928 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0676 -0.1612 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7004 1.0671 1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9316 1.9471 1.8954 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8637 1.8569 -2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4830 0.8604 -3.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5584 0.2479 -2.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5366 -0.7686 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7930 -1.8342 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5113 -1.7529 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3483 -2.6476 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9386 1.3754 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4525 3.0574 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6728 2.2267 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4432 3.6960 1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9805 3.7139 2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9468 -3.0670 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4361 -3.3424 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7532 -3.1395 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2182 -3.1956 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4341 0.8621 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3295 1.1836 -1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2081 -1.1451 -3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2578 -0.3378 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1384 -2.0651 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2619 -0.6874 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7833 -0.5274 2.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1690 -2.1227 2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6636 -1.8303 0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1443 -0.2199 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9505 -0.5918 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9795 1.2953 -2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7138 2.5391 -2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1225 2.7854 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4251 1.9004 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7613 3.1256 0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9411 1.7200 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0643 0.6865 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 25 28 1 0 28 29 1 0 28 30 1 0 30 31 1 6 32 31 1 6 32 33 1 0 33 34 2 0 32 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 39 40 1 0 39 41 2 0 35 42 1 0 42 43 1 0 42 44 1 1 42 45 1 0 45 46 1 0 46 47 2 0 20 48 1 0 48 49 1 0 48 50 2 0 50 51 1 0 51 52 2 0 14 7 1 0 50 17 1 0 51 13 1 0 26 21 1 0 32 30 1 0 33 24 1 0 46 30 1 0 1 53 1 0 1 54 1 0 1 55 1 0 5 56 1 6 6 57 1 0 6 58 1 0 6 59 1 0 9 60 1 0 9 61 1 0 9 62 1 0 10 63 1 0 12 64 1 0 18 65 1 0 19 66 1 0 22 67 1 0 23 68 1 0 27 69 1 0 28 70 1 6 29 71 1 0 35 72 1 6 36 73 1 6 37 74 1 0 37 75 1 0 37 76 1 0 40 77 1 0 40 78 1 0 40 79 1 0 43 80 1 0 43 81 1 0 43 82 1 0 44 83 1 0 45 84 1 0 45 85 1 0 49 86 1 0 M END PDB for NP0021748 (Julichrome-Q2,3)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 10.645 0.840 -2.547 0.00 0.00 C+0 HETATM 2 C UNK 0 9.461 0.283 -1.909 0.00 0.00 C+0 HETATM 3 O UNK 0 8.458 -0.048 -2.640 0.00 0.00 O+0 HETATM 4 O UNK 0 9.368 0.096 -0.521 0.00 0.00 O+0 HETATM 5 C UNK 0 8.200 -0.435 0.012 0.00 0.00 C+0 HETATM 6 C UNK 0 8.387 -1.700 0.744 0.00 0.00 C+0 HETATM 7 C UNK 0 7.318 0.523 0.727 0.00 0.00 C+0 HETATM 8 C UNK 0 7.848 1.764 1.076 0.00 0.00 C+0 HETATM 9 C UNK 0 9.304 2.019 0.936 0.00 0.00 C+0 HETATM 10 C UNK 0 7.017 2.728 1.572 0.00 0.00 C+0 HETATM 11 C UNK 0 5.652 2.530 1.744 0.00 0.00 C+0 HETATM 12 O UNK 0 4.870 3.523 2.242 0.00 0.00 O+0 HETATM 13 C UNK 0 5.139 1.309 1.393 0.00 0.00 C+0 HETATM 14 C UNK 0 5.948 0.266 0.876 0.00 0.00 C+0 HETATM 15 C UNK 0 5.325 -0.959 0.425 0.00 0.00 C+0 HETATM 16 O UNK 0 5.985 -1.904 -0.048 0.00 0.00 O+0 HETATM 17 C UNK 0 3.856 -1.148 0.496 0.00 0.00 C+0 HETATM 18 C UNK 0 3.291 -2.320 -0.015 0.00 0.00 C+0 HETATM 19 C UNK 0 1.908 -2.429 -0.006 0.00 0.00 C+0 HETATM 20 C UNK 0 1.075 -1.442 0.482 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.386 -1.558 0.352 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.180 -2.452 0.972 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.550 -2.499 0.696 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.112 -1.615 -0.232 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.308 -0.707 -0.852 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.983 -0.676 -0.574 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.095 0.215 -1.176 0.00 0.00 O+0 HETATM 28 C UNK 0 -2.911 0.237 -1.790 0.00 0.00 C+0 HETATM 29 O UNK 0 -2.665 -0.287 -3.083 0.00 0.00 O+0 HETATM 30 C UNK 0 -4.375 0.509 -1.584 0.00 0.00 C+0 HETATM 31 O UNK 0 -5.141 -0.212 -2.535 0.00 0.00 O+0 HETATM 32 C UNK 0 -5.176 -0.466 -1.067 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.555 -1.693 -0.590 0.00 0.00 C+0 HETATM 34 O UNK 0 -5.099 -2.819 -0.448 0.00 0.00 O+0 HETATM 35 C UNK 0 -6.569 -0.129 -0.613 0.00 0.00 C+0 HETATM 36 C UNK 0 -7.101 -1.078 0.453 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.267 -1.077 1.682 0.00 0.00 C+0 HETATM 38 O UNK 0 -8.461 -0.690 0.661 0.00 0.00 O+0 HETATM 39 C UNK 0 -9.512 -1.513 0.255 0.00 0.00 C+0 HETATM 40 C UNK 0 -10.885 -1.039 0.506 0.00 0.00 C+0 HETATM 41 O UNK 0 -9.184 -2.586 -0.288 0.00 0.00 O+0 HETATM 42 C UNK 0 -6.789 1.305 -0.249 0.00 0.00 C+0 HETATM 43 C UNK 0 -7.454 2.012 -1.407 0.00 0.00 C+0 HETATM 44 O UNK 0 -7.641 1.323 0.863 0.00 0.00 O+0 HETATM 45 C UNK 0 -5.507 2.080 0.017 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.707 1.911 -1.252 0.00 0.00 C+0 HETATM 47 O UNK 0 -4.413 2.896 -1.871 0.00 0.00 O+0 HETATM 48 C UNK 0 1.683 -0.318 0.978 0.00 0.00 C+0 HETATM 49 O UNK 0 0.943 0.717 1.493 0.00 0.00 O+0 HETATM 50 C UNK 0 3.068 -0.161 0.990 0.00 0.00 C+0 HETATM 51 C UNK 0 3.700 1.067 1.441 0.00 0.00 C+0 HETATM 52 O UNK 0 2.932 1.947 1.895 0.00 0.00 O+0 HETATM 53 H UNK 0 10.864 1.857 -2.150 0.00 0.00 H+0 HETATM 54 H UNK 0 10.483 0.860 -3.648 0.00 0.00 H+0 HETATM 55 H UNK 0 11.558 0.248 -2.364 0.00 0.00 H+0 HETATM 56 H UNK 0 7.537 -0.769 -0.922 0.00 0.00 H+0 HETATM 57 H UNK 0 7.793 -1.834 1.678 0.00 0.00 H+0 HETATM 58 H UNK 0 9.511 -1.753 1.109 0.00 0.00 H+0 HETATM 59 H UNK 0 8.348 -2.648 0.175 0.00 0.00 H+0 HETATM 60 H UNK 0 9.939 1.375 1.586 0.00 0.00 H+0 HETATM 61 H UNK 0 9.453 3.057 1.448 0.00 0.00 H+0 HETATM 62 H UNK 0 9.673 2.227 -0.062 0.00 0.00 H+0 HETATM 63 H UNK 0 7.443 3.696 1.835 0.00 0.00 H+0 HETATM 64 H UNK 0 3.981 3.714 2.474 0.00 0.00 H+0 HETATM 65 H UNK 0 3.947 -3.067 -0.384 0.00 0.00 H+0 HETATM 66 H UNK 0 1.436 -3.342 -0.399 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.753 -3.139 1.682 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.218 -3.196 1.166 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.434 0.862 -1.851 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.329 1.184 -1.765 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.208 -1.145 -3.063 0.00 0.00 H+0 HETATM 72 H UNK 0 -7.258 -0.338 -1.493 0.00 0.00 H+0 HETATM 73 H UNK 0 -7.138 -2.065 -0.018 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.262 -0.687 1.484 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.783 -0.527 2.500 0.00 0.00 H+0 HETATM 76 H UNK 0 -6.169 -2.123 2.029 0.00 0.00 H+0 HETATM 77 H UNK 0 -11.664 -1.830 0.386 0.00 0.00 H+0 HETATM 78 H UNK 0 -11.144 -0.220 -0.191 0.00 0.00 H+0 HETATM 79 H UNK 0 -10.950 -0.592 1.539 0.00 0.00 H+0 HETATM 80 H UNK 0 -7.979 1.295 -2.051 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.714 2.539 -2.063 0.00 0.00 H+0 HETATM 82 H UNK 0 -8.123 2.785 -0.975 0.00 0.00 H+0 HETATM 83 H UNK 0 -8.425 1.900 0.636 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.761 3.126 0.162 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.941 1.720 0.883 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.064 0.687 1.527 0.00 0.00 H+0 CONECT 1 2 53 54 55 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 7 56 CONECT 6 5 57 58 59 CONECT 7 5 8 14 CONECT 8 7 9 10 CONECT 9 8 60 61 62 CONECT 10 8 11 63 CONECT 11 10 12 13 CONECT 12 11 64 CONECT 13 11 14 51 CONECT 14 13 15 7 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 50 CONECT 18 17 19 65 CONECT 19 18 20 66 CONECT 20 19 21 48 CONECT 21 20 22 26 CONECT 22 21 23 67 CONECT 23 22 24 68 CONECT 24 23 25 33 CONECT 25 24 26 28 CONECT 26 25 27 21 CONECT 27 26 69 CONECT 28 25 29 30 70 CONECT 29 28 71 CONECT 30 28 31 32 46 CONECT 31 30 32 CONECT 32 31 33 35 30 CONECT 33 32 34 24 CONECT 34 33 CONECT 35 32 36 42 72 CONECT 36 35 37 38 73 CONECT 37 36 74 75 76 CONECT 38 36 39 CONECT 39 38 40 41 CONECT 40 39 77 78 79 CONECT 41 39 CONECT 42 35 43 44 45 CONECT 43 42 80 81 82 CONECT 44 42 83 CONECT 45 42 46 84 85 CONECT 46 45 47 30 CONECT 47 46 CONECT 48 20 49 50 CONECT 49 48 86 CONECT 50 48 51 17 CONECT 51 50 52 13 CONECT 52 51 CONECT 53 1 CONECT 54 1 CONECT 55 1 CONECT 56 5 CONECT 57 6 CONECT 58 6 CONECT 59 6 CONECT 60 9 CONECT 61 9 CONECT 62 9 CONECT 63 10 CONECT 64 12 CONECT 65 18 CONECT 66 19 CONECT 67 22 CONECT 68 23 CONECT 69 27 CONECT 70 28 CONECT 71 29 CONECT 72 35 CONECT 73 36 CONECT 74 37 CONECT 75 37 CONECT 76 37 CONECT 77 40 CONECT 78 40 CONECT 79 40 CONECT 80 43 CONECT 81 43 CONECT 82 43 CONECT 83 44 CONECT 84 45 CONECT 85 45 CONECT 86 49 MASTER 0 0 0 0 0 0 0 0 86 0 184 0 END SMILES for NP0021748 (Julichrome-Q2,3)[H]OC1=C([H])C(=C(C2=C1C(=O)C1=C(O[H])C(=C([H])C([H])=C1C2=O)C1=C([H])C([H])=C2C(=O)[C@]34O[C@]3(C(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@]4([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C2=C1O[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0021748 (Julichrome-Q2,3)InChI=1S/C38H34O14/c1-13-11-22(41)27-28(24(13)14(2)50-16(4)39)31(45)20-9-7-18(29(43)25(20)32(27)46)19-8-10-21-26(30(19)44)35(48)37-23(42)12-36(6,49)33(15(3)51-17(5)40)38(37,52-37)34(21)47/h7-11,14-15,33,35,41,43-44,48-49H,12H2,1-6H3/t14-,15+,33-,35+,36-,37+,38-/m0/s1 3D Structure for NP0021748 (Julichrome-Q2,3) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C38H34O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 714.6760 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 714.19486 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R)-1-[(1R,2R,10R,11S,12S)-5-{5-[(1S)-1-(acetyloxy)ethyl]-1,8-dihydroxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl}-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3,5,7-trien-11-yl]ethyl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R)-1-[(1R,2R,10R,11S,12S)-5-{5-[(1S)-1-(acetyloxy)ethyl]-1,8-dihydroxy-6-methyl-9,10-dioxoanthracen-2-yl}-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3,5,7-trien-11-yl]ethyl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@@H](OC(C)=O)[C@@H]1C23O[C@@]2([C@H](O)C2=C(C=CC(=C2O)C2=C(O)C4=C(C=C2)C(=O)C2=C([C@H](C)OC(C)=O)C(C)=CC(O)=C2C4=O)C3=O)C(=O)C[C@]1(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C38H34O14/c1-13-11-22(41)27-28(24(13)14(2)50-16(4)39)31(45)20-9-7-18(29(43)25(20)32(27)46)19-8-10-21-26(30(19)44)35(48)37-23(42)12-36(6,49)33(15(3)51-17(5)40)38(37,52-37)34(21)47/h7-11,14-15,33,35,41,43-44,48-49H,12H2,1-6H3/t14-,15+,33-,35+,36-,37+,38?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UAASTADBBAWQPM-SFHWINAFSA-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 | NPA007017 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139585074 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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