Showing NP-Card for schisdilactone J (NP0042865)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:25:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0042865 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | schisdilactone J | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | schisdilactone J is found in Schisandra chinensis. It was first documented in 2014 (Shi. Y.-M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0042865 (schisdilactone J)Mrv1652306212102253D 75 80 0 0 0 0 999 V2000 -0.6728 -5.2088 -3.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -4.2990 -2.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 -3.0074 -2.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6139 -2.6026 -1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1833 -1.4106 -1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0291 -0.1557 -2.3191 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2546 0.0281 -3.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8687 1.0668 -1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4224 1.0853 -0.2846 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1126 2.3379 -1.8717 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2189 3.3591 -2.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3039 2.9341 -0.6816 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3975 1.9626 0.0968 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7398 1.2340 -0.6829 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2460 0.1024 0.2513 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3142 -0.8764 -0.2679 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0073 -1.2812 -1.6075 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8622 -2.6310 -1.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7097 -3.2218 -2.7406 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8435 -3.2558 -0.3281 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3596 -2.1572 0.5638 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7305 -2.3957 0.9249 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4132 -1.1262 0.9246 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9006 -1.3968 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2302 -0.4650 2.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7680 -0.3926 -0.2584 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9658 1.1149 -0.3303 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2254 1.6980 -1.5351 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8199 2.2191 -1.2093 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9627 3.3565 -0.3658 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 2.5765 -2.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 3.5809 -3.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 1.5216 -2.9175 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4864 0.8001 -4.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 2.1640 -3.1283 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1246 0.6065 -1.8287 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8473 -3.6765 -0.8479 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 -4.7263 -1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1062 -5.8518 -0.9317 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2461 -4.6864 -4.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2869 -6.0323 -3.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 -5.6333 -2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4131 -2.3788 -3.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8409 -1.3275 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1363 -0.2602 -2.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1552 0.2268 -2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1213 0.8714 -3.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4393 -0.8627 -3.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9286 3.4985 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7966 3.0300 -3.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7908 4.3402 -2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7209 3.7981 -1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0114 3.3445 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0342 2.5037 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 1.2058 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5690 0.5351 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3648 -0.5160 0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8054 -3.5043 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -4.1471 -0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7939 -2.1001 1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3135 -2.0202 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4777 -0.4683 0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0578 -1.9555 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7671 0.4863 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1779 -0.2870 2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 -1.1225 3.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2405 -0.7966 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6599 1.6150 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0381 1.3154 -0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8248 2.5485 -1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 0.9865 -2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3364 4.0747 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 0.2164 -3.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 3.1458 -3.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 1.6078 -3.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 12 10 1 0 0 0 0 21 60 1 1 0 0 0 35 33 1 0 0 0 0 23 24 1 6 0 0 0 33 31 1 0 0 0 0 23 25 1 0 0 0 0 31 29 1 0 0 0 0 31 32 2 0 0 0 0 26 16 1 0 0 0 0 33 36 1 0 0 0 0 14 15 1 1 0 0 0 10 11 1 0 0 0 0 26 67 1 6 0 0 0 14 36 1 0 0 0 0 26 27 1 0 0 0 0 33 34 1 6 0 0 0 35 10 1 0 0 0 0 10 8 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 26 1 0 0 0 0 21 16 1 0 0 0 0 8 6 1 0 0 0 0 16 15 1 0 0 0 0 6 5 1 0 0 0 0 29 28 1 0 0 0 0 5 4 2 0 0 0 0 4 37 1 0 0 0 0 27 28 1 0 0 0 0 29 14 1 0 0 0 0 14 13 1 0 0 0 0 16 17 1 6 0 0 0 37 38 1 0 0 0 0 38 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 17 18 1 0 0 0 0 38 39 2 0 0 0 0 18 20 1 0 0 0 0 2 1 1 0 0 0 0 20 21 1 0 0 0 0 6 7 1 0 0 0 0 13 12 1 0 0 0 0 29 30 1 1 0 0 0 18 19 2 0 0 0 0 8 9 2 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 6 45 1 6 0 0 0 5 44 1 0 0 0 0 3 43 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 30 72 1 0 0 0 0 M END 3D MOL for NP0042865 (schisdilactone J)RDKit 3D 75 80 0 0 0 0 0 0 0 0999 V2000 -0.6728 -5.2088 -3.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -4.2990 -2.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 -3.0074 -2.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6139 -2.6026 -1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1833 -1.4106 -1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0291 -0.1557 -2.3191 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2546 0.0281 -3.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8687 1.0668 -1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4224 1.0853 -0.2846 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1126 2.3379 -1.8717 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2189 3.3591 -2.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3039 2.9341 -0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3975 1.9626 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7398 1.2340 -0.6829 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2460 0.1024 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 -0.8764 -0.2679 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0073 -1.2812 -1.6075 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8622 -2.6310 -1.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7097 -3.2218 -2.7406 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8435 -3.2558 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3596 -2.1572 0.5638 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7305 -2.3957 0.9249 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4132 -1.1262 0.9246 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9006 -1.3968 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2302 -0.4650 2.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7680 -0.3926 -0.2584 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9658 1.1149 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2254 1.6980 -1.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8199 2.2191 -1.2093 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9627 3.3565 -0.3658 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 2.5765 -2.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 3.5809 -3.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 1.5216 -2.9175 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4864 0.8001 -4.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 2.1640 -3.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1246 0.6065 -1.8287 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8473 -3.6765 -0.8479 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 -4.7263 -1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1062 -5.8518 -0.9317 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2461 -4.6864 -4.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2869 -6.0323 -3.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 -5.6333 -2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4131 -2.3788 -3.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8409 -1.3275 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1363 -0.2602 -2.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1552 0.2268 -2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1213 0.8714 -3.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4393 -0.8627 -3.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9286 3.4985 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7966 3.0300 -3.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7908 4.3402 -2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7209 3.7981 -1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0114 3.3445 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0342 2.5037 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 1.2058 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5690 0.5351 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3648 -0.5160 0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8054 -3.5043 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -4.1471 -0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7939 -2.1001 1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3135 -2.0202 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4777 -0.4683 0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0578 -1.9555 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7671 0.4863 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1779 -0.2870 2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 -1.1225 3.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2405 -0.7966 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6599 1.6150 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0381 1.3154 -0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8248 2.5485 -1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 0.9865 -2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3364 4.0747 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 0.2164 -3.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 3.1458 -3.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 1.6078 -3.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 12 10 1 0 21 60 1 1 35 33 1 0 23 24 1 6 33 31 1 0 23 25 1 0 31 29 1 0 31 32 2 0 26 16 1 0 33 36 1 0 14 15 1 1 10 11 1 0 26 67 1 6 14 36 1 0 26 27 1 0 33 34 1 6 35 10 1 0 10 8 1 1 21 22 1 0 22 23 1 0 23 26 1 0 21 16 1 0 8 6 1 0 16 15 1 0 6 5 1 0 29 28 1 0 5 4 2 0 4 37 1 0 27 28 1 0 29 14 1 0 14 13 1 0 16 17 1 6 37 38 1 0 38 2 1 0 2 3 2 0 3 4 1 0 17 18 1 0 38 39 2 0 18 20 1 0 2 1 1 0 20 21 1 0 6 7 1 0 13 12 1 0 29 30 1 1 18 19 2 0 8 9 2 0 15 56 1 0 15 57 1 0 27 68 1 0 27 69 1 0 28 70 1 0 28 71 1 0 13 54 1 0 13 55 1 0 12 52 1 0 12 53 1 0 20 58 1 0 20 59 1 0 24 61 1 0 24 62 1 0 24 63 1 0 25 64 1 0 25 65 1 0 25 66 1 0 11 49 1 0 11 50 1 0 11 51 1 0 34 73 1 0 35 74 1 0 35 75 1 0 6 45 1 6 5 44 1 0 3 43 1 0 1 40 1 0 1 41 1 0 1 42 1 0 7 46 1 0 7 47 1 0 7 48 1 0 30 72 1 0 M END 3D SDF for NP0042865 (schisdilactone J)Mrv1652306212102253D 75 80 0 0 0 0 999 V2000 -0.6728 -5.2088 -3.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -4.2990 -2.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 -3.0074 -2.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6139 -2.6026 -1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1833 -1.4106 -1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0291 -0.1557 -2.3191 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2546 0.0281 -3.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8687 1.0668 -1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4224 1.0853 -0.2846 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1126 2.3379 -1.8717 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2189 3.3591 -2.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3039 2.9341 -0.6816 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3975 1.9626 0.0968 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7398 1.2340 -0.6829 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2460 0.1024 0.2513 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3142 -0.8764 -0.2679 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0073 -1.2812 -1.6075 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8622 -2.6310 -1.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7097 -3.2218 -2.7406 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8435 -3.2558 -0.3281 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3596 -2.1572 0.5638 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7305 -2.3957 0.9249 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4132 -1.1262 0.9246 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9006 -1.3968 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2302 -0.4650 2.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7680 -0.3926 -0.2584 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9658 1.1149 -0.3303 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2254 1.6980 -1.5351 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8199 2.2191 -1.2093 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9627 3.3565 -0.3658 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 2.5765 -2.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 3.5809 -3.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 1.5216 -2.9175 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4864 0.8001 -4.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 2.1640 -3.1283 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1246 0.6065 -1.8287 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8473 -3.6765 -0.8479 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 -4.7263 -1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1062 -5.8518 -0.9317 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2461 -4.6864 -4.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2869 -6.0323 -3.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 -5.6333 -2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4131 -2.3788 -3.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8409 -1.3275 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1363 -0.2602 -2.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1552 0.2268 -2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1213 0.8714 -3.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4393 -0.8627 -3.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9286 3.4985 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7966 3.0300 -3.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7908 4.3402 -2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7209 3.7981 -1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0114 3.3445 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0342 2.5037 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 1.2058 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5690 0.5351 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3648 -0.5160 0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8054 -3.5043 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -4.1471 -0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7939 -2.1001 1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3135 -2.0202 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4777 -0.4683 0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0578 -1.9555 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7671 0.4863 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1779 -0.2870 2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 -1.1225 3.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2405 -0.7966 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6599 1.6150 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0381 1.3154 -0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8248 2.5485 -1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 0.9865 -2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3364 4.0747 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 0.2164 -3.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 3.1458 -3.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 1.6078 -3.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 12 10 1 0 0 0 0 21 60 1 1 0 0 0 35 33 1 0 0 0 0 23 24 1 6 0 0 0 33 31 1 0 0 0 0 23 25 1 0 0 0 0 31 29 1 0 0 0 0 31 32 2 0 0 0 0 26 16 1 0 0 0 0 33 36 1 0 0 0 0 14 15 1 1 0 0 0 10 11 1 0 0 0 0 26 67 1 6 0 0 0 14 36 1 0 0 0 0 26 27 1 0 0 0 0 33 34 1 6 0 0 0 35 10 1 0 0 0 0 10 8 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 26 1 0 0 0 0 21 16 1 0 0 0 0 8 6 1 0 0 0 0 16 15 1 0 0 0 0 6 5 1 0 0 0 0 29 28 1 0 0 0 0 5 4 2 0 0 0 0 4 37 1 0 0 0 0 27 28 1 0 0 0 0 29 14 1 0 0 0 0 14 13 1 0 0 0 0 16 17 1 6 0 0 0 37 38 1 0 0 0 0 38 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 17 18 1 0 0 0 0 38 39 2 0 0 0 0 18 20 1 0 0 0 0 2 1 1 0 0 0 0 20 21 1 0 0 0 0 6 7 1 0 0 0 0 13 12 1 0 0 0 0 29 30 1 1 0 0 0 18 19 2 0 0 0 0 8 9 2 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 6 45 1 6 0 0 0 5 44 1 0 0 0 0 3 43 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 30 72 1 0 0 0 0 M END > <DATABASE_ID> NP0042865 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]12O[C@@]3(C([H])([H])C([H])([H])[C@@](C(=O)[C@@]([H])(C(\[H])=C4\OC(=O)C(=C4[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C1([H])[H])C([H])([H])[C@]14OC(=O)C([H])([H])[C@@]1([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(O[H])C2=O > <INCHI_IDENTIFIER> InChI=1S/C29H36O10/c1-15(10-17-11-16(2)22(32)36-17)21(31)25(5)8-9-26-14-27-18(24(3,4)37-19(27)12-20(30)38-27)6-7-28(26,34)23(33)29(35,13-25)39-26/h10-11,15,18-19,34-35H,6-9,12-14H2,1-5H3/b17-10+/t15-,18+,19-,25+,26+,27-,28-,29+/m1/s1 > <INCHI_KEY> MRJVNZDWNARLFH-YXWFHHDKSA-N > <FORMULA> C29H36O10 > <MOLECULAR_WEIGHT> 544.597 > <EXACT_MASS> 544.230847359 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 75 > <JCHEM_AVERAGE_POLARIZABILITY> 54.455457791457434 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,3R,7R,10S,13S,15S,17S)-13,15-dihydroxy-9,9,17-trimethyl-17-[(2R)-2-methyl-3-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]propanoyl]-4,8,20-trioxapentacyclo[13.4.1.0^{1,13}.0^{3,7}.0^{3,10}]icosane-5,14-dione > <ALOGPS_LOGP> 1.86 > <JCHEM_LOGP> 2.7751782706666654 > <ALOGPS_LOGS> -3.68 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.955373634334004 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.186282806137722 > <JCHEM_PKA_STRONGEST_BASIC> -4.011467850791831 > <JCHEM_POLAR_SURFACE_AREA> 145.66 > <JCHEM_REFRACTIVITY> 136.2844 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.13e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,3R,7R,10S,13S,15S,17S)-13,15-dihydroxy-9,9,17-trimethyl-17-[(2R)-2-methyl-3-[(2E)-4-methyl-5-oxofuran-2-ylidene]propanoyl]-4,8,20-trioxapentacyclo[13.4.1.0^{1,13}.0^{3,7}.0^{3,10}]icosane-5,14-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0042865 (schisdilactone J)RDKit 3D 75 80 0 0 0 0 0 0 0 0999 V2000 -0.6728 -5.2088 -3.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -4.2990 -2.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 -3.0074 -2.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6139 -2.6026 -1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1833 -1.4106 -1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0291 -0.1557 -2.3191 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2546 0.0281 -3.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8687 1.0668 -1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4224 1.0853 -0.2846 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1126 2.3379 -1.8717 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2189 3.3591 -2.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3039 2.9341 -0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3975 1.9626 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7398 1.2340 -0.6829 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2460 0.1024 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 -0.8764 -0.2679 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0073 -1.2812 -1.6075 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8622 -2.6310 -1.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7097 -3.2218 -2.7406 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8435 -3.2558 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3596 -2.1572 0.5638 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7305 -2.3957 0.9249 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4132 -1.1262 0.9246 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9006 -1.3968 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2302 -0.4650 2.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7680 -0.3926 -0.2584 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9658 1.1149 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2254 1.6980 -1.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8199 2.2191 -1.2093 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9627 3.3565 -0.3658 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 2.5765 -2.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 3.5809 -3.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 1.5216 -2.9175 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4864 0.8001 -4.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 2.1640 -3.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1246 0.6065 -1.8287 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8473 -3.6765 -0.8479 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 -4.7263 -1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1062 -5.8518 -0.9317 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2461 -4.6864 -4.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2869 -6.0323 -3.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 -5.6333 -2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4131 -2.3788 -3.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8409 -1.3275 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1363 -0.2602 -2.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1552 0.2268 -2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1213 0.8714 -3.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4393 -0.8627 -3.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9286 3.4985 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7966 3.0300 -3.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7908 4.3402 -2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7209 3.7981 -1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0114 3.3445 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0342 2.5037 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 1.2058 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5690 0.5351 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3648 -0.5160 0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8054 -3.5043 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -4.1471 -0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7939 -2.1001 1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3135 -2.0202 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4777 -0.4683 0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0578 -1.9555 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7671 0.4863 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1779 -0.2870 2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 -1.1225 3.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2405 -0.7966 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6599 1.6150 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0381 1.3154 -0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8248 2.5485 -1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 0.9865 -2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3364 4.0747 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 0.2164 -3.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 3.1458 -3.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 1.6078 -3.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 12 10 1 0 21 60 1 1 35 33 1 0 23 24 1 6 33 31 1 0 23 25 1 0 31 29 1 0 31 32 2 0 26 16 1 0 33 36 1 0 14 15 1 1 10 11 1 0 26 67 1 6 14 36 1 0 26 27 1 0 33 34 1 6 35 10 1 0 10 8 1 1 21 22 1 0 22 23 1 0 23 26 1 0 21 16 1 0 8 6 1 0 16 15 1 0 6 5 1 0 29 28 1 0 5 4 2 0 4 37 1 0 27 28 1 0 29 14 1 0 14 13 1 0 16 17 1 6 37 38 1 0 38 2 1 0 2 3 2 0 3 4 1 0 17 18 1 0 38 39 2 0 18 20 1 0 2 1 1 0 20 21 1 0 6 7 1 0 13 12 1 0 29 30 1 1 18 19 2 0 8 9 2 0 15 56 1 0 15 57 1 0 27 68 1 0 27 69 1 0 28 70 1 0 28 71 1 0 13 54 1 0 13 55 1 0 12 52 1 0 12 53 1 0 20 58 1 0 20 59 1 0 24 61 1 0 24 62 1 0 24 63 1 0 25 64 1 0 25 65 1 0 25 66 1 0 11 49 1 0 11 50 1 0 11 51 1 0 34 73 1 0 35 74 1 0 35 75 1 0 6 45 1 6 5 44 1 0 3 43 1 0 1 40 1 0 1 41 1 0 1 42 1 0 7 46 1 0 7 47 1 0 7 48 1 0 30 72 1 0 M END PDB for NP0042865 (schisdilactone J)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 -0.673 -5.209 -3.462 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.484 -4.299 -2.629 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.764 -3.007 -2.766 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.614 -2.603 -1.701 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.183 -1.411 -1.485 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.029 -0.156 -2.319 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.255 0.028 -3.208 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.869 1.067 -1.393 0.00 0.00 C+0 HETATM 9 O UNK 0 -3.422 1.085 -0.285 0.00 0.00 O+0 HETATM 10 C UNK 0 -2.113 2.338 -1.872 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.219 3.359 -2.238 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.304 2.934 -0.682 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.398 1.963 0.097 0.00 0.00 C+0 HETATM 14 C UNK 0 0.740 1.234 -0.683 0.00 0.00 C+0 HETATM 15 C UNK 0 1.246 0.102 0.251 0.00 0.00 C+0 HETATM 16 C UNK 0 2.314 -0.876 -0.268 0.00 0.00 C+0 HETATM 17 O UNK 0 2.007 -1.281 -1.607 0.00 0.00 O+0 HETATM 18 C UNK 0 1.862 -2.631 -1.684 0.00 0.00 C+0 HETATM 19 O UNK 0 1.710 -3.222 -2.741 0.00 0.00 O+0 HETATM 20 C UNK 0 1.843 -3.256 -0.328 0.00 0.00 C+0 HETATM 21 C UNK 0 2.360 -2.157 0.564 0.00 0.00 C+0 HETATM 22 O UNK 0 3.731 -2.396 0.925 0.00 0.00 O+0 HETATM 23 C UNK 0 4.413 -1.126 0.925 0.00 0.00 C+0 HETATM 24 C UNK 0 5.901 -1.397 0.690 0.00 0.00 C+0 HETATM 25 C UNK 0 4.230 -0.465 2.295 0.00 0.00 C+0 HETATM 26 C UNK 0 3.768 -0.393 -0.258 0.00 0.00 C+0 HETATM 27 C UNK 0 3.966 1.115 -0.330 0.00 0.00 C+0 HETATM 28 C UNK 0 3.225 1.698 -1.535 0.00 0.00 C+0 HETATM 29 C UNK 0 1.820 2.219 -1.209 0.00 0.00 C+0 HETATM 30 O UNK 0 1.963 3.357 -0.366 0.00 0.00 O+0 HETATM 31 C UNK 0 1.181 2.576 -2.529 0.00 0.00 C+0 HETATM 32 O UNK 0 1.477 3.581 -3.169 0.00 0.00 O+0 HETATM 33 C UNK 0 0.143 1.522 -2.918 0.00 0.00 C+0 HETATM 34 O UNK 0 0.486 0.800 -4.077 0.00 0.00 O+0 HETATM 35 C UNK 0 -1.229 2.164 -3.128 0.00 0.00 C+0 HETATM 36 O UNK 0 0.125 0.607 -1.829 0.00 0.00 O+0 HETATM 37 O UNK 0 -2.847 -3.676 -0.848 0.00 0.00 O+0 HETATM 38 C UNK 0 -2.161 -4.726 -1.399 0.00 0.00 C+0 HETATM 39 O UNK 0 -2.106 -5.852 -0.932 0.00 0.00 O+0 HETATM 40 H UNK 0 -0.246 -4.686 -4.324 0.00 0.00 H+0 HETATM 41 H UNK 0 -1.287 -6.032 -3.840 0.00 0.00 H+0 HETATM 42 H UNK 0 0.152 -5.633 -2.881 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.413 -2.379 -3.570 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.841 -1.327 -0.618 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.136 -0.260 -2.936 0.00 0.00 H+0 HETATM 46 H UNK 0 -5.155 0.227 -2.616 0.00 0.00 H+0 HETATM 47 H UNK 0 -4.121 0.871 -3.892 0.00 0.00 H+0 HETATM 48 H UNK 0 -4.439 -0.863 -3.819 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.929 3.498 -1.414 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.797 3.030 -3.108 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.791 4.340 -2.474 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.721 3.798 -1.023 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.011 3.345 0.053 0.00 0.00 H+0 HETATM 54 H UNK 0 0.034 2.504 0.949 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.049 1.206 0.551 0.00 0.00 H+0 HETATM 56 H UNK 0 1.569 0.535 1.205 0.00 0.00 H+0 HETATM 57 H UNK 0 0.365 -0.516 0.481 0.00 0.00 H+0 HETATM 58 H UNK 0 0.805 -3.504 -0.089 0.00 0.00 H+0 HETATM 59 H UNK 0 2.475 -4.147 -0.312 0.00 0.00 H+0 HETATM 60 H UNK 0 1.794 -2.100 1.500 0.00 0.00 H+0 HETATM 61 H UNK 0 6.314 -2.020 1.492 0.00 0.00 H+0 HETATM 62 H UNK 0 6.478 -0.468 0.641 0.00 0.00 H+0 HETATM 63 H UNK 0 6.058 -1.956 -0.239 0.00 0.00 H+0 HETATM 64 H UNK 0 4.767 0.486 2.362 0.00 0.00 H+0 HETATM 65 H UNK 0 3.178 -0.287 2.531 0.00 0.00 H+0 HETATM 66 H UNK 0 4.606 -1.123 3.088 0.00 0.00 H+0 HETATM 67 H UNK 0 4.240 -0.797 -1.169 0.00 0.00 H+0 HETATM 68 H UNK 0 3.660 1.615 0.594 0.00 0.00 H+0 HETATM 69 H UNK 0 5.038 1.315 -0.447 0.00 0.00 H+0 HETATM 70 H UNK 0 3.825 2.549 -1.891 0.00 0.00 H+0 HETATM 71 H UNK 0 3.209 0.987 -2.370 0.00 0.00 H+0 HETATM 72 H UNK 0 2.336 4.075 -0.916 0.00 0.00 H+0 HETATM 73 H UNK 0 1.223 0.216 -3.823 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.075 3.146 -3.599 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.782 1.608 -3.896 0.00 0.00 H+0 CONECT 1 2 40 41 42 CONECT 2 38 3 1 CONECT 3 2 4 43 CONECT 4 5 37 3 CONECT 5 6 4 44 CONECT 6 8 5 7 45 CONECT 7 6 46 47 48 CONECT 8 10 6 9 CONECT 9 8 CONECT 10 12 11 35 8 CONECT 11 10 49 50 51 CONECT 12 10 13 52 53 CONECT 13 14 12 54 55 CONECT 14 15 36 29 13 CONECT 15 14 16 56 57 CONECT 16 26 21 15 17 CONECT 17 16 18 CONECT 18 17 20 19 CONECT 19 18 CONECT 20 18 21 58 59 CONECT 21 60 22 16 20 CONECT 22 21 23 CONECT 23 24 25 22 26 CONECT 24 23 61 62 63 CONECT 25 23 64 65 66 CONECT 26 16 67 27 23 CONECT 27 26 28 68 69 CONECT 28 29 27 70 71 CONECT 29 31 28 14 30 CONECT 30 29 72 CONECT 31 33 29 32 CONECT 32 31 CONECT 33 35 31 36 34 CONECT 34 33 73 CONECT 35 33 10 74 75 CONECT 36 33 14 CONECT 37 4 38 CONECT 38 37 2 39 CONECT 39 38 CONECT 40 1 CONECT 41 1 CONECT 42 1 CONECT 43 3 CONECT 44 5 CONECT 45 6 CONECT 46 7 CONECT 47 7 CONECT 48 7 CONECT 49 11 CONECT 50 11 CONECT 51 11 CONECT 52 12 CONECT 53 12 CONECT 54 13 CONECT 55 13 CONECT 56 15 CONECT 57 15 CONECT 58 20 CONECT 59 20 CONECT 60 21 CONECT 61 24 CONECT 62 24 CONECT 63 24 CONECT 64 25 CONECT 65 25 CONECT 66 25 CONECT 67 26 CONECT 68 27 CONECT 69 27 CONECT 70 28 CONECT 71 28 CONECT 72 30 CONECT 73 34 CONECT 74 35 CONECT 75 35 MASTER 0 0 0 0 0 0 0 0 75 0 160 0 END SMILES for NP0042865 (schisdilactone J)[H]O[C@]12O[C@@]3(C([H])([H])C([H])([H])[C@@](C(=O)[C@@]([H])(C(\[H])=C4\OC(=O)C(=C4[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C1([H])[H])C([H])([H])[C@]14OC(=O)C([H])([H])[C@@]1([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(O[H])C2=O INCHI for NP0042865 (schisdilactone J)InChI=1S/C29H36O10/c1-15(10-17-11-16(2)22(32)36-17)21(31)25(5)8-9-26-14-27-18(24(3,4)37-19(27)12-20(30)38-27)6-7-28(26,34)23(33)29(35,13-25)39-26/h10-11,15,18-19,34-35H,6-9,12-14H2,1-5H3/b17-10+/t15-,18+,19-,25+,26+,27-,28-,29+/m1/s1 3D Structure for NP0042865 (schisdilactone J) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C29H36O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 544.5970 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 544.23085 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,3R,7R,10S,13S,15S,17S)-13,15-dihydroxy-9,9,17-trimethyl-17-[(2R)-2-methyl-3-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]propanoyl]-4,8,20-trioxapentacyclo[13.4.1.0^{1,13}.0^{3,7}.0^{3,10}]icosane-5,14-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,3R,7R,10S,13S,15S,17S)-13,15-dihydroxy-9,9,17-trimethyl-17-[(2R)-2-methyl-3-[(2E)-4-methyl-5-oxofuran-2-ylidene]propanoyl]-4,8,20-trioxapentacyclo[13.4.1.0^{1,13}.0^{3,7}.0^{3,10}]icosane-5,14-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]12O[C@@]3(C([H])([H])C([H])([H])[C@@](C(=O)[C@@]([H])(C(\[H])=C4\OC(=O)C(=C4[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C1([H])[H])C([H])([H])[C@]14OC(=O)C([H])([H])[C@@]1([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(O[H])C2=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H36O10/c1-15(10-17-11-16(2)22(32)36-17)21(31)25(5)8-9-26-14-27-18(24(3,4)37-19(27)12-20(30)38-27)6-7-28(26,34)23(33)29(35,13-25)39-26/h10-11,15,18-19,34-35H,6-9,12-14H2,1-5H3/b17-10+/t15-,18+,19-,25+,26+,27-,28-,29+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MRJVNZDWNARLFH-YXWFHHDKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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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