Showing NP-Card for cipaferen K (NP0042906)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:27:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0042906 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | cipaferen K | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | cipaferen K is found in Cipadessa baccifera. It was first documented in 2014 (Siva, B., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0042906 (cipaferen K)Mrv1652306212102273D 84 88 0 0 0 0 999 V2000 -3.7175 4.7373 2.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3642 5.1148 2.2872 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6622 3.9860 1.5085 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5253 3.4768 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2069 2.8709 2.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 3.0180 3.6395 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0143 1.6978 1.7755 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 0.5356 2.5871 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8058 0.4140 2.8019 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7529 1.1886 1.8588 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8234 0.6186 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6835 1.3331 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4955 2.8330 -0.7216 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6549 3.4186 -1.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1893 4.5529 -1.7569 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5493 2.7119 -2.9797 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5517 1.2639 -2.9479 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5142 0.8330 -4.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8891 1.4746 -5.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6068 0.6820 -6.6929 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8278 0.3957 -7.3343 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 -0.5031 -6.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0726 -0.4289 -4.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5591 -1.2923 -4.1417 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 0.7068 -2.1082 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1098 1.0959 -2.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 -0.8360 -2.0440 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4546 -1.4559 -0.9260 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1018 -0.8914 0.4544 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9744 -1.6309 1.2702 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2490 -3.1451 1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 -1.0313 2.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6755 -1.6491 3.6165 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 -1.2767 0.7728 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1471 -2.3982 -0.0874 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1242 -1.8991 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1991 -0.7473 -1.5436 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8838 -2.9400 -1.5813 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7875 -2.5887 -2.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4189 -0.7300 1.9440 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6997 -1.8040 3.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8215 -0.3030 1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1120 5.5717 3.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6415 3.8681 3.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4482 4.5146 2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 5.9744 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 5.4601 3.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7447 4.4118 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3836 2.9004 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9496 2.8193 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8962 4.3080 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1886 0.6705 3.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0276 0.7364 3.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 1.1200 2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5127 2.2518 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0200 3.1770 0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4822 3.3062 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3981 0.9775 -2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 2.4559 -5.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 1.1989 -7.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5844 -0.0196 -8.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2738 0.5769 -3.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1789 2.1706 -2.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9478 0.8374 -2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5981 -1.1288 -1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9634 -1.2822 -2.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5177 -1.2615 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3561 -2.5440 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0335 -1.0173 1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 -3.6739 0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2503 -3.3346 1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 -3.6241 2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4138 -0.4228 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 -3.1368 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 -2.9139 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5074 -1.8419 -2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3365 -3.4889 -2.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2404 -2.2214 -3.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3187 -1.3860 3.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 -2.2063 3.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 -2.6543 2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 0.3987 0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4185 -1.1628 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3867 0.1925 2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 11 12 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 12 13 1 0 0 0 0 11 10 1 0 0 0 0 34 30 1 0 0 0 0 40 8 1 0 0 0 0 8 9 1 0 0 0 0 9 32 1 0 0 0 0 13 14 1 0 0 0 0 32 33 2 0 0 0 0 10 9 1 0 0 0 0 25 26 1 6 0 0 0 34 35 1 0 0 0 0 14 16 1 0 0 0 0 40 41 1 1 0 0 0 17 18 1 0 0 0 0 30 31 1 1 0 0 0 18 23 1 0 0 0 0 35 36 1 0 0 0 0 29 11 1 0 0 0 0 36 38 1 0 0 0 0 17 16 1 0 0 0 0 36 37 2 0 0 0 0 25 12 1 0 0 0 0 38 39 1 0 0 0 0 40 42 1 0 0 0 0 23 22 1 0 0 0 0 8 7 1 0 0 0 0 22 20 1 0 0 0 0 23 24 2 0 0 0 0 20 19 1 0 0 0 0 20 21 1 0 0 0 0 19 18 2 0 0 0 0 7 5 1 0 0 0 0 25 17 1 0 0 0 0 5 6 2 0 0 0 0 14 15 2 0 0 0 0 5 3 1 0 0 0 0 29 28 1 0 0 0 0 3 2 1 0 0 0 0 29 30 1 0 0 0 0 2 1 1 0 0 0 0 34 40 1 0 0 0 0 3 4 1 0 0 0 0 30 32 1 0 0 0 0 17 58 1 1 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 29 69 1 1 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 20 60 1 6 0 0 0 19 59 1 0 0 0 0 34 73 1 6 0 0 0 8 52 1 1 0 0 0 9 53 1 1 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 42 84 1 0 0 0 0 21 61 1 0 0 0 0 3 48 1 6 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 M END 3D MOL for NP0042906 (cipaferen K)RDKit 3D 84 88 0 0 0 0 0 0 0 0999 V2000 -3.7175 4.7373 2.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3642 5.1148 2.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6622 3.9860 1.5085 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5253 3.4768 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2069 2.8709 2.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 3.0180 3.6395 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0143 1.6978 1.7755 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 0.5356 2.5871 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8058 0.4140 2.8019 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7529 1.1886 1.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8234 0.6186 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6835 1.3331 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4955 2.8330 -0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 3.4186 -1.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1893 4.5529 -1.7569 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5493 2.7119 -2.9797 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5517 1.2639 -2.9479 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5142 0.8330 -4.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8891 1.4746 -5.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6068 0.6820 -6.6929 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8278 0.3957 -7.3343 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 -0.5031 -6.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0726 -0.4289 -4.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5591 -1.2923 -4.1417 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 0.7068 -2.1082 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1098 1.0959 -2.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 -0.8360 -2.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 -1.4559 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1018 -0.8914 0.4544 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9744 -1.6309 1.2702 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2490 -3.1451 1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 -1.0313 2.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6755 -1.6491 3.6165 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 -1.2767 0.7728 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1471 -2.3982 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1242 -1.8991 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1991 -0.7473 -1.5436 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8838 -2.9400 -1.5813 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7875 -2.5887 -2.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4189 -0.7300 1.9440 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6997 -1.8040 3.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8215 -0.3030 1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1120 5.5717 3.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6415 3.8681 3.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4482 4.5146 2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 5.9744 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 5.4601 3.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7447 4.4118 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3836 2.9004 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9496 2.8193 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8962 4.3080 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1886 0.6705 3.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0276 0.7364 3.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 1.1200 2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5127 2.2518 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0200 3.1770 0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4822 3.3062 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3981 0.9775 -2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 2.4559 -5.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 1.1989 -7.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5844 -0.0196 -8.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2738 0.5769 -3.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1789 2.1706 -2.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9478 0.8374 -2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5981 -1.1288 -1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9634 -1.2822 -2.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5177 -1.2615 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3561 -2.5440 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0335 -1.0173 1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 -3.6739 0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2503 -3.3346 1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 -3.6241 2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4138 -0.4228 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 -3.1368 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 -2.9139 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5074 -1.8419 -2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3365 -3.4889 -2.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2404 -2.2214 -3.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3187 -1.3860 3.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 -2.2063 3.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 -2.6543 2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 0.3987 0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4185 -1.1628 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3867 0.1925 2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 11 12 2 0 25 27 1 0 27 28 1 0 12 13 1 0 11 10 1 0 34 30 1 0 40 8 1 0 8 9 1 0 9 32 1 0 13 14 1 0 32 33 2 0 10 9 1 0 25 26 1 6 34 35 1 0 14 16 1 0 40 41 1 1 17 18 1 0 30 31 1 1 18 23 1 0 35 36 1 0 29 11 1 0 36 38 1 0 17 16 1 0 36 37 2 0 25 12 1 0 38 39 1 0 40 42 1 0 23 22 1 0 8 7 1 0 22 20 1 0 23 24 2 0 20 19 1 0 20 21 1 0 19 18 2 0 7 5 1 0 25 17 1 0 5 6 2 0 14 15 2 0 5 3 1 0 29 28 1 0 3 2 1 0 29 30 1 0 2 1 1 0 34 40 1 0 3 4 1 0 30 32 1 0 17 58 1 1 13 56 1 0 13 57 1 0 29 69 1 1 27 65 1 0 27 66 1 0 28 67 1 0 28 68 1 0 10 54 1 0 10 55 1 0 26 62 1 0 26 63 1 0 26 64 1 0 20 60 1 6 19 59 1 0 34 73 1 6 8 52 1 1 9 53 1 1 35 74 1 0 35 75 1 0 41 79 1 0 41 80 1 0 41 81 1 0 31 70 1 0 31 71 1 0 31 72 1 0 39 76 1 0 39 77 1 0 39 78 1 0 42 82 1 0 42 83 1 0 42 84 1 0 21 61 1 0 3 48 1 6 2 46 1 0 2 47 1 0 1 43 1 0 1 44 1 0 1 45 1 0 4 49 1 0 4 50 1 0 4 51 1 0 M END 3D SDF for NP0042906 (cipaferen K)Mrv1652306212102273D 84 88 0 0 0 0 999 V2000 -3.7175 4.7373 2.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3642 5.1148 2.2872 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6622 3.9860 1.5085 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5253 3.4768 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2069 2.8709 2.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 3.0180 3.6395 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0143 1.6978 1.7755 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 0.5356 2.5871 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8058 0.4140 2.8019 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7529 1.1886 1.8588 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8234 0.6186 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6835 1.3331 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4955 2.8330 -0.7216 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6549 3.4186 -1.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1893 4.5529 -1.7569 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5493 2.7119 -2.9797 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5517 1.2639 -2.9479 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5142 0.8330 -4.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8891 1.4746 -5.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6068 0.6820 -6.6929 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8278 0.3957 -7.3343 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 -0.5031 -6.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0726 -0.4289 -4.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5591 -1.2923 -4.1417 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 0.7068 -2.1082 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1098 1.0959 -2.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 -0.8360 -2.0440 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4546 -1.4559 -0.9260 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1018 -0.8914 0.4544 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9744 -1.6309 1.2702 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2490 -3.1451 1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 -1.0313 2.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6755 -1.6491 3.6165 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 -1.2767 0.7728 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1471 -2.3982 -0.0874 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1242 -1.8991 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1991 -0.7473 -1.5436 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8838 -2.9400 -1.5813 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7875 -2.5887 -2.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4189 -0.7300 1.9440 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6997 -1.8040 3.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8215 -0.3030 1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1120 5.5717 3.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6415 3.8681 3.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4482 4.5146 2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 5.9744 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 5.4601 3.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7447 4.4118 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3836 2.9004 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9496 2.8193 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8962 4.3080 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1886 0.6705 3.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0276 0.7364 3.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 1.1200 2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5127 2.2518 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0200 3.1770 0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4822 3.3062 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3981 0.9775 -2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 2.4559 -5.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 1.1989 -7.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5844 -0.0196 -8.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2738 0.5769 -3.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1789 2.1706 -2.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9478 0.8374 -2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5981 -1.1288 -1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9634 -1.2822 -2.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5177 -1.2615 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3561 -2.5440 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0335 -1.0173 1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 -3.6739 0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2503 -3.3346 1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 -3.6241 2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4138 -0.4228 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 -3.1368 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 -2.9139 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5074 -1.8419 -2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3365 -3.4889 -2.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2404 -2.2214 -3.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3187 -1.3860 3.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 -2.2063 3.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 -2.6543 2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 0.3987 0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4185 -1.1628 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3867 0.1925 2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 11 12 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 12 13 1 0 0 0 0 11 10 1 0 0 0 0 34 30 1 0 0 0 0 40 8 1 0 0 0 0 8 9 1 0 0 0 0 9 32 1 0 0 0 0 13 14 1 0 0 0 0 32 33 2 0 0 0 0 10 9 1 0 0 0 0 25 26 1 6 0 0 0 34 35 1 0 0 0 0 14 16 1 0 0 0 0 40 41 1 1 0 0 0 17 18 1 0 0 0 0 30 31 1 1 0 0 0 18 23 1 0 0 0 0 35 36 1 0 0 0 0 29 11 1 0 0 0 0 36 38 1 0 0 0 0 17 16 1 0 0 0 0 36 37 2 0 0 0 0 25 12 1 0 0 0 0 38 39 1 0 0 0 0 40 42 1 0 0 0 0 23 22 1 0 0 0 0 8 7 1 0 0 0 0 22 20 1 0 0 0 0 23 24 2 0 0 0 0 20 19 1 0 0 0 0 20 21 1 0 0 0 0 19 18 2 0 0 0 0 7 5 1 0 0 0 0 25 17 1 0 0 0 0 5 6 2 0 0 0 0 14 15 2 0 0 0 0 5 3 1 0 0 0 0 29 28 1 0 0 0 0 3 2 1 0 0 0 0 29 30 1 0 0 0 0 2 1 1 0 0 0 0 34 40 1 0 0 0 0 3 4 1 0 0 0 0 30 32 1 0 0 0 0 17 58 1 1 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 29 69 1 1 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 20 60 1 6 0 0 0 19 59 1 0 0 0 0 34 73 1 6 0 0 0 8 52 1 1 0 0 0 9 53 1 1 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 42 84 1 0 0 0 0 21 61 1 0 0 0 0 3 48 1 6 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 M END > <DATABASE_ID> NP0042906 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])OC(=O)C(=C1[H])[C@]1([H])OC(=O)C([H])([H])C2=C3C([H])([H])[C@]4([H])C(=O)[C@](C([H])([H])[H])([C@@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C32H42O10/c1-8-15(2)28(37)42-26-17-11-16-19(32(6,25(17)36)21(30(26,3)4)14-22(33)39-7)9-10-31(5)20(16)13-24(35)40-27(31)18-12-23(34)41-29(18)38/h12,15,17,19,21,23,26-27,34H,8-11,13-14H2,1-7H3/t15-,17+,19-,21-,23-,26+,27-,31+,32+/m0/s1 > <INCHI_KEY> GTGPZVFALNFBOM-WQSRSPEKSA-N > <FORMULA> C32H42O10 > <MOLECULAR_WEIGHT> 586.678 > <EXACT_MASS> 586.277797552 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 84 > <JCHEM_AVERAGE_POLARIZABILITY> 60.378718012580556 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2S,5R,6R,13S,14R,16S)-6-[(5S)-5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl]-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-10-en-14-yl (2S)-2-methylbutanoate > <ALOGPS_LOGP> 2.65 > <JCHEM_LOGP> 4.107482360999999 > <ALOGPS_LOGS> -4.90 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.355693460538578 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.779303286361724 > <JCHEM_PKA_STRONGEST_BASIC> -4.1682085948081395 > <JCHEM_POLAR_SURFACE_AREA> 142.5 > <JCHEM_REFRACTIVITY> 148.63899999999995 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.47e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2S,5R,6R,13S,14R,16S)-6-[(5S)-5-hydroxy-2-oxo-5H-furan-3-yl]-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-10-en-14-yl (2S)-2-methylbutanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0042906 (cipaferen K)RDKit 3D 84 88 0 0 0 0 0 0 0 0999 V2000 -3.7175 4.7373 2.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3642 5.1148 2.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6622 3.9860 1.5085 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5253 3.4768 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2069 2.8709 2.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 3.0180 3.6395 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0143 1.6978 1.7755 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 0.5356 2.5871 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8058 0.4140 2.8019 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7529 1.1886 1.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8234 0.6186 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6835 1.3331 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4955 2.8330 -0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 3.4186 -1.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1893 4.5529 -1.7569 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5493 2.7119 -2.9797 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5517 1.2639 -2.9479 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5142 0.8330 -4.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8891 1.4746 -5.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6068 0.6820 -6.6929 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8278 0.3957 -7.3343 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 -0.5031 -6.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0726 -0.4289 -4.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5591 -1.2923 -4.1417 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 0.7068 -2.1082 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1098 1.0959 -2.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 -0.8360 -2.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 -1.4559 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1018 -0.8914 0.4544 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9744 -1.6309 1.2702 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2490 -3.1451 1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 -1.0313 2.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6755 -1.6491 3.6165 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 -1.2767 0.7728 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1471 -2.3982 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1242 -1.8991 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1991 -0.7473 -1.5436 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8838 -2.9400 -1.5813 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7875 -2.5887 -2.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4189 -0.7300 1.9440 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6997 -1.8040 3.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8215 -0.3030 1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1120 5.5717 3.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6415 3.8681 3.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4482 4.5146 2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 5.9744 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 5.4601 3.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7447 4.4118 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3836 2.9004 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9496 2.8193 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8962 4.3080 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1886 0.6705 3.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0276 0.7364 3.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 1.1200 2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5127 2.2518 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0200 3.1770 0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4822 3.3062 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3981 0.9775 -2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 2.4559 -5.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 1.1989 -7.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5844 -0.0196 -8.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2738 0.5769 -3.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1789 2.1706 -2.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9478 0.8374 -2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5981 -1.1288 -1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9634 -1.2822 -2.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5177 -1.2615 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3561 -2.5440 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0335 -1.0173 1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 -3.6739 0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2503 -3.3346 1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 -3.6241 2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4138 -0.4228 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 -3.1368 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 -2.9139 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5074 -1.8419 -2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3365 -3.4889 -2.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2404 -2.2214 -3.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3187 -1.3860 3.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 -2.2063 3.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 -2.6543 2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 0.3987 0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4185 -1.1628 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3867 0.1925 2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 11 12 2 0 25 27 1 0 27 28 1 0 12 13 1 0 11 10 1 0 34 30 1 0 40 8 1 0 8 9 1 0 9 32 1 0 13 14 1 0 32 33 2 0 10 9 1 0 25 26 1 6 34 35 1 0 14 16 1 0 40 41 1 1 17 18 1 0 30 31 1 1 18 23 1 0 35 36 1 0 29 11 1 0 36 38 1 0 17 16 1 0 36 37 2 0 25 12 1 0 38 39 1 0 40 42 1 0 23 22 1 0 8 7 1 0 22 20 1 0 23 24 2 0 20 19 1 0 20 21 1 0 19 18 2 0 7 5 1 0 25 17 1 0 5 6 2 0 14 15 2 0 5 3 1 0 29 28 1 0 3 2 1 0 29 30 1 0 2 1 1 0 34 40 1 0 3 4 1 0 30 32 1 0 17 58 1 1 13 56 1 0 13 57 1 0 29 69 1 1 27 65 1 0 27 66 1 0 28 67 1 0 28 68 1 0 10 54 1 0 10 55 1 0 26 62 1 0 26 63 1 0 26 64 1 0 20 60 1 6 19 59 1 0 34 73 1 6 8 52 1 1 9 53 1 1 35 74 1 0 35 75 1 0 41 79 1 0 41 80 1 0 41 81 1 0 31 70 1 0 31 71 1 0 31 72 1 0 39 76 1 0 39 77 1 0 39 78 1 0 42 82 1 0 42 83 1 0 42 84 1 0 21 61 1 0 3 48 1 6 2 46 1 0 2 47 1 0 1 43 1 0 1 44 1 0 1 45 1 0 4 49 1 0 4 50 1 0 4 51 1 0 M END PDB for NP0042906 (cipaferen K)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 -3.717 4.737 2.878 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.364 5.115 2.287 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.662 3.986 1.508 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.525 3.477 0.354 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.207 2.871 2.445 0.00 0.00 C+0 HETATM 6 O UNK 0 -0.982 3.018 3.640 0.00 0.00 O+0 HETATM 7 O UNK 0 -1.014 1.698 1.776 0.00 0.00 O+0 HETATM 8 C UNK 0 -0.718 0.536 2.587 0.00 0.00 C+0 HETATM 9 C UNK 0 0.806 0.414 2.802 0.00 0.00 C+0 HETATM 10 C UNK 0 1.753 1.189 1.859 0.00 0.00 C+0 HETATM 11 C UNK 0 1.823 0.619 0.441 0.00 0.00 C+0 HETATM 12 C UNK 0 1.684 1.333 -0.705 0.00 0.00 C+0 HETATM 13 C UNK 0 1.496 2.833 -0.722 0.00 0.00 C+0 HETATM 14 C UNK 0 0.655 3.419 -1.838 0.00 0.00 C+0 HETATM 15 O UNK 0 0.189 4.553 -1.757 0.00 0.00 O+0 HETATM 16 O UNK 0 0.549 2.712 -2.980 0.00 0.00 O+0 HETATM 17 C UNK 0 0.552 1.264 -2.948 0.00 0.00 C+0 HETATM 18 C UNK 0 0.514 0.833 -4.383 0.00 0.00 C+0 HETATM 19 C UNK 0 0.889 1.475 -5.492 0.00 0.00 C+0 HETATM 20 C UNK 0 0.607 0.682 -6.693 0.00 0.00 C+0 HETATM 21 O UNK 0 1.828 0.396 -7.334 0.00 0.00 O+0 HETATM 22 O UNK 0 0.010 -0.503 -6.205 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.073 -0.429 -4.848 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.559 -1.292 -4.142 0.00 0.00 O+0 HETATM 25 C UNK 0 1.751 0.707 -2.108 0.00 0.00 C+0 HETATM 26 C UNK 0 3.110 1.096 -2.740 0.00 0.00 C+0 HETATM 27 C UNK 0 1.641 -0.836 -2.044 0.00 0.00 C+0 HETATM 28 C UNK 0 2.455 -1.456 -0.926 0.00 0.00 C+0 HETATM 29 C UNK 0 2.102 -0.891 0.454 0.00 0.00 C+0 HETATM 30 C UNK 0 0.974 -1.631 1.270 0.00 0.00 C+0 HETATM 31 C UNK 0 1.249 -3.145 1.389 0.00 0.00 C+0 HETATM 32 C UNK 0 1.187 -1.031 2.673 0.00 0.00 C+0 HETATM 33 O UNK 0 1.676 -1.649 3.616 0.00 0.00 O+0 HETATM 34 C UNK 0 -0.503 -1.277 0.773 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.147 -2.398 -0.087 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.124 -1.899 -1.139 0.00 0.00 C+0 HETATM 37 O UNK 0 -2.199 -0.747 -1.544 0.00 0.00 O+0 HETATM 38 O UNK 0 -2.884 -2.940 -1.581 0.00 0.00 O+0 HETATM 39 C UNK 0 -3.788 -2.589 -2.630 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.419 -0.730 1.944 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.700 -1.804 3.028 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.821 -0.303 1.440 0.00 0.00 C+0 HETATM 43 H UNK 0 -4.112 5.572 3.467 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.642 3.868 3.538 0.00 0.00 H+0 HETATM 45 H UNK 0 -4.448 4.515 2.095 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.505 5.974 1.620 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.713 5.460 3.100 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.745 4.412 1.085 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.384 2.900 0.714 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.950 2.819 -0.307 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.896 4.308 -0.255 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.189 0.671 3.571 0.00 0.00 H+0 HETATM 53 H UNK 0 1.028 0.736 3.828 0.00 0.00 H+0 HETATM 54 H UNK 0 2.771 1.120 2.269 0.00 0.00 H+0 HETATM 55 H UNK 0 1.513 2.252 1.893 0.00 0.00 H+0 HETATM 56 H UNK 0 1.020 3.177 0.197 0.00 0.00 H+0 HETATM 57 H UNK 0 2.482 3.306 -0.791 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.398 0.978 -2.478 0.00 0.00 H+0 HETATM 59 H UNK 0 1.340 2.456 -5.521 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.074 1.199 -7.377 0.00 0.00 H+0 HETATM 61 H UNK 0 1.584 -0.020 -8.178 0.00 0.00 H+0 HETATM 62 H UNK 0 3.274 0.577 -3.690 0.00 0.00 H+0 HETATM 63 H UNK 0 3.179 2.171 -2.941 0.00 0.00 H+0 HETATM 64 H UNK 0 3.948 0.837 -2.082 0.00 0.00 H+0 HETATM 65 H UNK 0 0.598 -1.129 -1.907 0.00 0.00 H+0 HETATM 66 H UNK 0 1.963 -1.282 -2.993 0.00 0.00 H+0 HETATM 67 H UNK 0 3.518 -1.262 -1.121 0.00 0.00 H+0 HETATM 68 H UNK 0 2.356 -2.544 -0.960 0.00 0.00 H+0 HETATM 69 H UNK 0 3.034 -1.017 1.032 0.00 0.00 H+0 HETATM 70 H UNK 0 1.200 -3.674 0.435 0.00 0.00 H+0 HETATM 71 H UNK 0 2.250 -3.335 1.794 0.00 0.00 H+0 HETATM 72 H UNK 0 0.533 -3.624 2.066 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.414 -0.423 0.094 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.645 -3.137 0.547 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.382 -2.914 -0.675 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.507 -1.842 -2.280 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.337 -3.489 -2.919 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.240 -2.221 -3.503 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.319 -1.386 3.832 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.806 -2.206 3.503 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.253 -2.654 2.616 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.762 0.399 0.604 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.418 -1.163 1.118 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.387 0.193 2.238 0.00 0.00 H+0 CONECT 1 2 43 44 45 CONECT 2 3 1 46 47 CONECT 3 5 2 4 48 CONECT 4 3 49 50 51 CONECT 5 7 6 3 CONECT 6 5 CONECT 7 8 5 CONECT 8 40 9 7 52 CONECT 9 8 32 10 53 CONECT 10 11 9 54 55 CONECT 11 12 10 29 CONECT 12 11 13 25 CONECT 13 12 14 56 57 CONECT 14 13 16 15 CONECT 15 14 CONECT 16 14 17 CONECT 17 18 16 25 58 CONECT 18 17 23 19 CONECT 19 20 18 59 CONECT 20 22 19 21 60 CONECT 21 20 61 CONECT 22 23 20 CONECT 23 18 22 24 CONECT 24 23 CONECT 25 27 26 12 17 CONECT 26 25 62 63 64 CONECT 27 25 28 65 66 CONECT 28 27 29 67 68 CONECT 29 11 28 30 69 CONECT 30 34 31 29 32 CONECT 31 30 70 71 72 CONECT 32 9 33 30 CONECT 33 32 CONECT 34 30 35 40 73 CONECT 35 34 36 74 75 CONECT 36 35 38 37 CONECT 37 36 CONECT 38 36 39 CONECT 39 38 76 77 78 CONECT 40 8 41 42 34 CONECT 41 40 79 80 81 CONECT 42 40 82 83 84 CONECT 43 1 CONECT 44 1 CONECT 45 1 CONECT 46 2 CONECT 47 2 CONECT 48 3 CONECT 49 4 CONECT 50 4 CONECT 51 4 CONECT 52 8 CONECT 53 9 CONECT 54 10 CONECT 55 10 CONECT 56 13 CONECT 57 13 CONECT 58 17 CONECT 59 19 CONECT 60 20 CONECT 61 21 CONECT 62 26 CONECT 63 26 CONECT 64 26 CONECT 65 27 CONECT 66 27 CONECT 67 28 CONECT 68 28 CONECT 69 29 CONECT 70 31 CONECT 71 31 CONECT 72 31 CONECT 73 34 CONECT 74 35 CONECT 75 35 CONECT 76 39 CONECT 77 39 CONECT 78 39 CONECT 79 41 CONECT 80 41 CONECT 81 41 CONECT 82 42 CONECT 83 42 CONECT 84 42 MASTER 0 0 0 0 0 0 0 0 84 0 176 0 END SMILES for NP0042906 (cipaferen K)[H]O[C@@]1([H])OC(=O)C(=C1[H])[C@]1([H])OC(=O)C([H])([H])C2=C3C([H])([H])[C@]4([H])C(=O)[C@](C([H])([H])[H])([C@@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0042906 (cipaferen K)InChI=1S/C32H42O10/c1-8-15(2)28(37)42-26-17-11-16-19(32(6,25(17)36)21(30(26,3)4)14-22(33)39-7)9-10-31(5)20(16)13-24(35)40-27(31)18-12-23(34)41-29(18)38/h12,15,17,19,21,23,26-27,34H,8-11,13-14H2,1-7H3/t15-,17+,19-,21-,23-,26+,27-,31+,32+/m0/s1 3D Structure for NP0042906 (cipaferen K) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C32H42O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 586.6780 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 586.27780 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2S,5R,6R,13S,14R,16S)-6-[(5S)-5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl]-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-10-en-14-yl (2S)-2-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2S,5R,6R,13S,14R,16S)-6-[(5S)-5-hydroxy-2-oxo-5H-furan-3-yl]-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-10-en-14-yl (2S)-2-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])OC(=O)C(=C1[H])[C@]1([H])OC(=O)C([H])([H])C2=C3C([H])([H])[C@]4([H])C(=O)[C@](C([H])([H])[H])([C@@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H42O10/c1-8-15(2)28(37)42-26-17-11-16-19(32(6,25(17)36)21(30(26,3)4)14-22(33)39-7)9-10-31(5)20(16)13-24(35)40-27(31)18-12-23(34)41-29(18)38/h12,15,17,19,21,23,26-27,34H,8-11,13-14H2,1-7H3/t15-,17+,19-,21-,23-,26+,27-,31+,32+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GTGPZVFALNFBOM-WQSRSPEKSA-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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