Showing NP-Card for schindilactone J (NP0042862)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:25:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0042862 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | schindilactone J | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | schindilactone J is found in Schisandra chinensis. It was first documented in 2014 (Shi. Y.-M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0042862 (schindilactone J)Mrv1652306212102253D 76 82 0 0 0 0 999 V2000 -7.0556 1.1446 -2.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7460 0.6920 -1.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5103 1.0640 -2.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4958 0.3386 -1.4425 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5647 -0.5520 -2.2763 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6884 -1.6085 -1.5110 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6731 -2.0817 -2.6029 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3268 -3.1654 -3.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6951 -2.6286 -2.1314 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6907 -1.6472 -1.4880 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2690 -0.9287 -0.1721 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3497 0.1401 0.1115 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1111 1.1655 1.2340 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8008 1.7414 1.1043 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8709 3.0330 0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1092 3.7141 0.4322 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2801 3.5022 0.5761 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0717 2.3657 1.1709 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2377 2.1149 0.4066 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4804 2.6577 2.5036 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4485 1.4264 3.2504 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7979 0.7111 3.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2445 1.7959 4.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2376 0.6641 2.6768 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2723 -0.8473 2.8782 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9902 -1.5308 2.4062 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8917 -2.7285 3.1977 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 -1.9571 0.9380 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4150 -2.2812 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 -3.2912 0.9742 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -1.1459 -0.1960 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9425 -0.5340 0.7047 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 -0.2629 -0.4534 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5211 -0.8321 -3.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3808 -0.6766 -4.2834 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 0.1764 -3.2628 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0839 1.5338 -2.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2927 -0.5131 -0.6022 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6147 -0.3229 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5318 -0.9136 -0.3304 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9373 1.9100 -3.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6076 0.3067 -2.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6584 1.5725 -1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 1.8154 -2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9464 1.0479 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 -1.1657 -2.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3585 -2.4412 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6631 -3.4538 -4.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5482 -4.0655 -2.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2591 -2.8261 -3.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 -3.4936 -1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 -3.0374 -3.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 -0.8899 -2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6271 -2.1916 -1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 0.7311 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3203 -0.3515 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5064 3.6566 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 4.4322 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7518 2.9411 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9633 0.3542 2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8765 -0.1496 3.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6232 1.3966 3.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0749 2.4114 5.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 0.9073 5.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 2.3989 4.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 1.0220 3.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 -1.0457 3.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 -1.3092 2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 -0.9189 2.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 -3.1835 2.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6270 -2.8511 0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7484 -1.0850 0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 0.2851 -4.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8739 2.2901 -2.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6162 1.5220 -1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 1.8754 -3.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 31 29 1 0 0 0 0 29 28 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 18 13 1 0 0 0 0 7 6 1 0 0 0 0 11 12 1 1 0 0 0 24 25 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 1 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 28 26 1 0 0 0 0 15 16 2 0 0 0 0 6 5 1 0 0 0 0 18 19 1 6 0 0 0 5 36 1 0 0 0 0 21 22 1 1 0 0 0 36 34 1 0 0 0 0 21 23 1 0 0 0 0 34 7 1 0 0 0 0 29 30 2 0 0 0 0 4 3 1 0 0 0 0 31 33 1 0 0 0 0 25 26 1 0 0 0 0 2 1 1 0 0 0 0 28 11 1 0 0 0 0 39 40 2 0 0 0 0 11 10 1 0 0 0 0 34 35 2 0 0 0 0 10 9 1 0 0 0 0 36 37 1 0 0 0 0 9 7 1 0 0 0 0 5 46 1 6 0 0 0 3 2 2 0 0 0 0 7 8 1 6 0 0 0 2 39 1 0 0 0 0 6 47 1 1 0 0 0 39 38 1 0 0 0 0 28 71 1 1 0 0 0 38 4 1 0 0 0 0 26 27 1 0 0 0 0 5 4 1 0 0 0 0 24 66 1 1 0 0 0 11 33 1 0 0 0 0 24 13 1 0 0 0 0 31 32 1 1 0 0 0 6 31 1 0 0 0 0 4 45 1 1 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 6 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 36 73 1 6 0 0 0 3 44 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 19 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 27 70 1 0 0 0 0 32 72 1 0 0 0 0 M END 3D MOL for NP0042862 (schindilactone J)RDKit 3D 76 82 0 0 0 0 0 0 0 0999 V2000 -7.0556 1.1446 -2.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7460 0.6920 -1.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5103 1.0640 -2.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4958 0.3386 -1.4425 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5647 -0.5520 -2.2763 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6884 -1.6085 -1.5110 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6731 -2.0817 -2.6029 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3268 -3.1654 -3.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6951 -2.6286 -2.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6907 -1.6472 -1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2690 -0.9287 -0.1721 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3497 0.1401 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1111 1.1655 1.2340 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8008 1.7414 1.1043 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8709 3.0330 0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1092 3.7141 0.4322 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2801 3.5022 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0717 2.3657 1.1709 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2377 2.1149 0.4066 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4804 2.6577 2.5036 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4485 1.4264 3.2504 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7979 0.7111 3.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2445 1.7959 4.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2376 0.6641 2.6768 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2723 -0.8473 2.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 -1.5308 2.4062 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8917 -2.7285 3.1977 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 -1.9571 0.9380 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4150 -2.2812 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 -3.2912 0.9742 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -1.1459 -0.1960 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9425 -0.5340 0.7047 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 -0.2629 -0.4534 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5211 -0.8321 -3.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3808 -0.6766 -4.2834 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 0.1764 -3.2628 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0839 1.5338 -2.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2927 -0.5131 -0.6022 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6147 -0.3229 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5318 -0.9136 -0.3304 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9373 1.9100 -3.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6076 0.3067 -2.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6584 1.5725 -1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 1.8154 -2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9464 1.0479 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 -1.1657 -2.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3585 -2.4412 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6631 -3.4538 -4.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5482 -4.0655 -2.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2591 -2.8261 -3.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 -3.4936 -1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 -3.0374 -3.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 -0.8899 -2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6271 -2.1916 -1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 0.7311 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3203 -0.3515 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5064 3.6566 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 4.4322 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7518 2.9411 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9633 0.3542 2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8765 -0.1496 3.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6232 1.3966 3.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0749 2.4114 5.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 0.9073 5.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 2.3989 4.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 1.0220 3.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 -1.0457 3.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 -1.3092 2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 -0.9189 2.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 -3.1835 2.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6270 -2.8511 0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7484 -1.0850 0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 0.2851 -4.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8739 2.2901 -2.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6162 1.5220 -1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 1.8754 -3.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 31 29 1 0 29 28 1 0 18 20 1 0 20 21 1 0 21 24 1 0 18 13 1 0 7 6 1 0 11 12 1 1 24 25 1 0 13 12 1 0 13 14 1 1 14 15 1 0 15 17 1 0 17 18 1 0 28 26 1 0 15 16 2 0 6 5 1 0 18 19 1 6 5 36 1 0 21 22 1 1 36 34 1 0 21 23 1 0 34 7 1 0 29 30 2 0 4 3 1 0 31 33 1 0 25 26 1 0 2 1 1 0 28 11 1 0 39 40 2 0 11 10 1 0 34 35 2 0 10 9 1 0 36 37 1 0 9 7 1 0 5 46 1 6 3 2 2 0 7 8 1 6 2 39 1 0 6 47 1 1 39 38 1 0 28 71 1 1 38 4 1 0 26 27 1 0 5 4 1 0 24 66 1 1 11 33 1 0 24 13 1 0 31 32 1 1 6 31 1 0 4 45 1 1 12 55 1 0 12 56 1 0 25 67 1 0 25 68 1 0 26 69 1 6 10 53 1 0 10 54 1 0 9 51 1 0 9 52 1 0 36 73 1 6 3 44 1 0 17 57 1 0 17 58 1 0 19 59 1 0 22 60 1 0 22 61 1 0 22 62 1 0 23 63 1 0 23 64 1 0 23 65 1 0 1 41 1 0 1 42 1 0 1 43 1 0 37 74 1 0 37 75 1 0 37 76 1 0 8 48 1 0 8 49 1 0 8 50 1 0 27 70 1 0 32 72 1 0 M END 3D SDF for NP0042862 (schindilactone J)Mrv1652306212102253D 76 82 0 0 0 0 999 V2000 -7.0556 1.1446 -2.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7460 0.6920 -1.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5103 1.0640 -2.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4958 0.3386 -1.4425 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5647 -0.5520 -2.2763 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6884 -1.6085 -1.5110 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6731 -2.0817 -2.6029 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3268 -3.1654 -3.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6951 -2.6286 -2.1314 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6907 -1.6472 -1.4880 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2690 -0.9287 -0.1721 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3497 0.1401 0.1115 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1111 1.1655 1.2340 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8008 1.7414 1.1043 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8709 3.0330 0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1092 3.7141 0.4322 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2801 3.5022 0.5761 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0717 2.3657 1.1709 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2377 2.1149 0.4066 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4804 2.6577 2.5036 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4485 1.4264 3.2504 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7979 0.7111 3.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2445 1.7959 4.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2376 0.6641 2.6768 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2723 -0.8473 2.8782 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9902 -1.5308 2.4062 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8917 -2.7285 3.1977 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 -1.9571 0.9380 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4150 -2.2812 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 -3.2912 0.9742 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -1.1459 -0.1960 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9425 -0.5340 0.7047 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 -0.2629 -0.4534 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5211 -0.8321 -3.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3808 -0.6766 -4.2834 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 0.1764 -3.2628 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0839 1.5338 -2.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2927 -0.5131 -0.6022 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6147 -0.3229 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5318 -0.9136 -0.3304 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9373 1.9100 -3.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6076 0.3067 -2.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6584 1.5725 -1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 1.8154 -2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9464 1.0479 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 -1.1657 -2.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3585 -2.4412 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6631 -3.4538 -4.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5482 -4.0655 -2.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2591 -2.8261 -3.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 -3.4936 -1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 -3.0374 -3.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 -0.8899 -2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6271 -2.1916 -1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 0.7311 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3203 -0.3515 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5064 3.6566 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 4.4322 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7518 2.9411 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9633 0.3542 2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8765 -0.1496 3.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6232 1.3966 3.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0749 2.4114 5.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 0.9073 5.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 2.3989 4.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 1.0220 3.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 -1.0457 3.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 -1.3092 2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 -0.9189 2.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 -3.1835 2.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6270 -2.8511 0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7484 -1.0850 0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 0.2851 -4.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8739 2.2901 -2.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6162 1.5220 -1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 1.8754 -3.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 31 29 1 0 0 0 0 29 28 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 18 13 1 0 0 0 0 7 6 1 0 0 0 0 11 12 1 1 0 0 0 24 25 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 1 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 28 26 1 0 0 0 0 15 16 2 0 0 0 0 6 5 1 0 0 0 0 18 19 1 6 0 0 0 5 36 1 0 0 0 0 21 22 1 1 0 0 0 36 34 1 0 0 0 0 21 23 1 0 0 0 0 34 7 1 0 0 0 0 29 30 2 0 0 0 0 4 3 1 0 0 0 0 31 33 1 0 0 0 0 25 26 1 0 0 0 0 2 1 1 0 0 0 0 28 11 1 0 0 0 0 39 40 2 0 0 0 0 11 10 1 0 0 0 0 34 35 2 0 0 0 0 10 9 1 0 0 0 0 36 37 1 0 0 0 0 9 7 1 0 0 0 0 5 46 1 6 0 0 0 3 2 2 0 0 0 0 7 8 1 6 0 0 0 2 39 1 0 0 0 0 6 47 1 1 0 0 0 39 38 1 0 0 0 0 28 71 1 1 0 0 0 38 4 1 0 0 0 0 26 27 1 0 0 0 0 5 4 1 0 0 0 0 24 66 1 1 0 0 0 11 33 1 0 0 0 0 24 13 1 0 0 0 0 31 32 1 1 0 0 0 6 31 1 0 0 0 0 4 45 1 1 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 6 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 36 73 1 6 0 0 0 3 44 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 19 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 27 70 1 0 0 0 0 32 72 1 0 0 0 0 M END > <DATABASE_ID> NP0042862 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])[C@@]2([H])C(O[C@]3(O[H])C([H])([H])C(=O)O[C@]23C([H])([H])[C@]23O[C@](O[H])(C(=O)[C@]12[H])[C@@]1([H])[C@@]([H])([C@]2([H])OC(=O)C(=C2[H])C([H])([H])[H])[C@]([H])(C(=O)[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C29H36O11/c1-12-8-15(37-23(12)34)18-13(2)21(32)25(5)6-7-26-11-27-16(24(3,4)39-28(27,35)10-17(31)38-27)9-14(30)19(26)22(33)29(36,40-26)20(18)25/h8,13-16,18-20,30,35-36H,6-7,9-11H2,1-5H3/t13-,14+,15-,16+,18-,19+,20+,25+,26+,27-,28-,29+/m1/s1 > <INCHI_KEY> XNLOQHVIWBIRIU-XMANZOTFSA-N > <FORMULA> C29H36O11 > <MOLECULAR_WEIGHT> 560.596 > <EXACT_MASS> 560.225761979 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 76 > <JCHEM_AVERAGE_POLARIZABILITY> 55.93913834180126 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,3R,7R,10S,12S,13R,15S,16S,17S,18R,20S)-7,12,15-trihydroxy-9,9,18,20-tetramethyl-17-[(2S)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]-4,8,23-trioxahexacyclo[13.7.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,20}]tricosane-5,14,19-trione > <ALOGPS_LOGP> 0.94 > <JCHEM_LOGP> 1.925798041 > <ALOGPS_LOGS> -2.71 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 10.743274426256383 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.963577501458342 > <JCHEM_PKA_STRONGEST_BASIC> -2.949283716088341 > <JCHEM_POLAR_SURFACE_AREA> 165.89 > <JCHEM_REFRACTIVITY> 134.2576 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.10e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,3R,7R,10S,12S,13R,15S,16S,17S,18R,20S)-7,12,15-trihydroxy-9,9,18,20-tetramethyl-17-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,20}]tricosane-5,14,19-trione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0042862 (schindilactone J)RDKit 3D 76 82 0 0 0 0 0 0 0 0999 V2000 -7.0556 1.1446 -2.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7460 0.6920 -1.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5103 1.0640 -2.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4958 0.3386 -1.4425 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5647 -0.5520 -2.2763 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6884 -1.6085 -1.5110 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6731 -2.0817 -2.6029 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3268 -3.1654 -3.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6951 -2.6286 -2.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6907 -1.6472 -1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2690 -0.9287 -0.1721 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3497 0.1401 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1111 1.1655 1.2340 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8008 1.7414 1.1043 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8709 3.0330 0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1092 3.7141 0.4322 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2801 3.5022 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0717 2.3657 1.1709 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2377 2.1149 0.4066 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4804 2.6577 2.5036 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4485 1.4264 3.2504 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7979 0.7111 3.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2445 1.7959 4.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2376 0.6641 2.6768 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2723 -0.8473 2.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 -1.5308 2.4062 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8917 -2.7285 3.1977 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 -1.9571 0.9380 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4150 -2.2812 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 -3.2912 0.9742 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -1.1459 -0.1960 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9425 -0.5340 0.7047 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 -0.2629 -0.4534 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5211 -0.8321 -3.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3808 -0.6766 -4.2834 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 0.1764 -3.2628 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0839 1.5338 -2.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2927 -0.5131 -0.6022 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6147 -0.3229 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5318 -0.9136 -0.3304 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9373 1.9100 -3.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6076 0.3067 -2.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6584 1.5725 -1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 1.8154 -2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9464 1.0479 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 -1.1657 -2.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3585 -2.4412 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6631 -3.4538 -4.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5482 -4.0655 -2.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2591 -2.8261 -3.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 -3.4936 -1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 -3.0374 -3.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 -0.8899 -2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6271 -2.1916 -1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 0.7311 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3203 -0.3515 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5064 3.6566 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 4.4322 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7518 2.9411 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9633 0.3542 2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8765 -0.1496 3.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6232 1.3966 3.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0749 2.4114 5.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 0.9073 5.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 2.3989 4.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 1.0220 3.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 -1.0457 3.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 -1.3092 2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 -0.9189 2.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 -3.1835 2.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6270 -2.8511 0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7484 -1.0850 0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 0.2851 -4.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8739 2.2901 -2.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6162 1.5220 -1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 1.8754 -3.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 31 29 1 0 29 28 1 0 18 20 1 0 20 21 1 0 21 24 1 0 18 13 1 0 7 6 1 0 11 12 1 1 24 25 1 0 13 12 1 0 13 14 1 1 14 15 1 0 15 17 1 0 17 18 1 0 28 26 1 0 15 16 2 0 6 5 1 0 18 19 1 6 5 36 1 0 21 22 1 1 36 34 1 0 21 23 1 0 34 7 1 0 29 30 2 0 4 3 1 0 31 33 1 0 25 26 1 0 2 1 1 0 28 11 1 0 39 40 2 0 11 10 1 0 34 35 2 0 10 9 1 0 36 37 1 0 9 7 1 0 5 46 1 6 3 2 2 0 7 8 1 6 2 39 1 0 6 47 1 1 39 38 1 0 28 71 1 1 38 4 1 0 26 27 1 0 5 4 1 0 24 66 1 1 11 33 1 0 24 13 1 0 31 32 1 1 6 31 1 0 4 45 1 1 12 55 1 0 12 56 1 0 25 67 1 0 25 68 1 0 26 69 1 6 10 53 1 0 10 54 1 0 9 51 1 0 9 52 1 0 36 73 1 6 3 44 1 0 17 57 1 0 17 58 1 0 19 59 1 0 22 60 1 0 22 61 1 0 22 62 1 0 23 63 1 0 23 64 1 0 23 65 1 0 1 41 1 0 1 42 1 0 1 43 1 0 37 74 1 0 37 75 1 0 37 76 1 0 8 48 1 0 8 49 1 0 8 50 1 0 27 70 1 0 32 72 1 0 M END PDB for NP0042862 (schindilactone 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 -7.056 1.145 -2.431 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.746 0.692 -1.917 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.510 1.064 -2.247 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.496 0.339 -1.442 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.565 -0.552 -2.276 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.688 -1.609 -1.511 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.673 -2.082 -2.603 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.327 -3.165 -3.491 0.00 0.00 C+0 HETATM 9 C UNK 0 0.695 -2.629 -2.131 0.00 0.00 C+0 HETATM 10 C UNK 0 1.691 -1.647 -1.488 0.00 0.00 C+0 HETATM 11 C UNK 0 1.269 -0.929 -0.172 0.00 0.00 C+0 HETATM 12 C UNK 0 2.350 0.140 0.112 0.00 0.00 C+0 HETATM 13 C UNK 0 2.111 1.165 1.234 0.00 0.00 C+0 HETATM 14 O UNK 0 0.801 1.741 1.104 0.00 0.00 O+0 HETATM 15 C UNK 0 0.871 3.033 0.694 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.109 3.714 0.432 0.00 0.00 O+0 HETATM 17 C UNK 0 2.280 3.502 0.576 0.00 0.00 C+0 HETATM 18 C UNK 0 3.072 2.366 1.171 0.00 0.00 C+0 HETATM 19 O UNK 0 4.238 2.115 0.407 0.00 0.00 O+0 HETATM 20 O UNK 0 3.480 2.658 2.504 0.00 0.00 O+0 HETATM 21 C UNK 0 3.449 1.426 3.250 0.00 0.00 C+0 HETATM 22 C UNK 0 4.798 0.711 3.100 0.00 0.00 C+0 HETATM 23 C UNK 0 3.244 1.796 4.722 0.00 0.00 C+0 HETATM 24 C UNK 0 2.238 0.664 2.677 0.00 0.00 C+0 HETATM 25 C UNK 0 2.272 -0.847 2.878 0.00 0.00 C+0 HETATM 26 C UNK 0 0.990 -1.531 2.406 0.00 0.00 C+0 HETATM 27 O UNK 0 0.892 -2.728 3.198 0.00 0.00 O+0 HETATM 28 C UNK 0 1.006 -1.957 0.938 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.415 -2.281 0.594 0.00 0.00 C+0 HETATM 30 O UNK 0 -0.999 -3.291 0.974 0.00 0.00 O+0 HETATM 31 C UNK 0 -1.046 -1.146 -0.196 0.00 0.00 C+0 HETATM 32 O UNK 0 -1.942 -0.534 0.705 0.00 0.00 O+0 HETATM 33 O UNK 0 0.033 -0.263 -0.453 0.00 0.00 O+0 HETATM 34 C UNK 0 -0.521 -0.832 -3.467 0.00 0.00 C+0 HETATM 35 O UNK 0 0.381 -0.677 -4.283 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.632 0.176 -3.263 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.084 1.534 -2.851 0.00 0.00 C+0 HETATM 38 O UNK 0 -4.293 -0.513 -0.602 0.00 0.00 O+0 HETATM 39 C UNK 0 -5.615 -0.323 -0.869 0.00 0.00 C+0 HETATM 40 O UNK 0 -6.532 -0.914 -0.330 0.00 0.00 O+0 HETATM 41 H UNK 0 -6.937 1.910 -3.205 0.00 0.00 H+0 HETATM 42 H UNK 0 -7.608 0.307 -2.868 0.00 0.00 H+0 HETATM 43 H UNK 0 -7.658 1.573 -1.624 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.274 1.815 -2.987 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.946 1.048 -0.816 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.237 -1.166 -2.899 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.358 -2.441 -1.252 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.663 -3.454 -4.315 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.548 -4.066 -2.906 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.259 -2.826 -3.953 0.00 0.00 H+0 HETATM 51 H UNK 0 0.543 -3.494 -1.475 0.00 0.00 H+0 HETATM 52 H UNK 0 1.218 -3.037 -3.009 0.00 0.00 H+0 HETATM 53 H UNK 0 1.934 -0.890 -2.244 0.00 0.00 H+0 HETATM 54 H UNK 0 2.627 -2.192 -1.305 0.00 0.00 H+0 HETATM 55 H UNK 0 2.437 0.731 -0.813 0.00 0.00 H+0 HETATM 56 H UNK 0 3.320 -0.352 0.254 0.00 0.00 H+0 HETATM 57 H UNK 0 2.506 3.657 -0.483 0.00 0.00 H+0 HETATM 58 H UNK 0 2.405 4.432 1.137 0.00 0.00 H+0 HETATM 59 H UNK 0 4.752 2.941 0.438 0.00 0.00 H+0 HETATM 60 H UNK 0 4.963 0.354 2.079 0.00 0.00 H+0 HETATM 61 H UNK 0 4.877 -0.150 3.772 0.00 0.00 H+0 HETATM 62 H UNK 0 5.623 1.397 3.324 0.00 0.00 H+0 HETATM 63 H UNK 0 4.075 2.411 5.087 0.00 0.00 H+0 HETATM 64 H UNK 0 3.166 0.907 5.356 0.00 0.00 H+0 HETATM 65 H UNK 0 2.339 2.399 4.854 0.00 0.00 H+0 HETATM 66 H UNK 0 1.351 1.022 3.224 0.00 0.00 H+0 HETATM 67 H UNK 0 2.408 -1.046 3.950 0.00 0.00 H+0 HETATM 68 H UNK 0 3.139 -1.309 2.391 0.00 0.00 H+0 HETATM 69 H UNK 0 0.116 -0.919 2.658 0.00 0.00 H+0 HETATM 70 H UNK 0 0.059 -3.184 2.959 0.00 0.00 H+0 HETATM 71 H UNK 0 1.627 -2.851 0.806 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.748 -1.085 0.746 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.153 0.285 -4.222 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.874 2.290 -2.834 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.616 1.522 -1.866 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.324 1.875 -3.562 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 1 3 39 CONECT 3 4 2 44 CONECT 4 3 38 5 45 CONECT 5 6 36 46 4 CONECT 6 7 5 47 31 CONECT 7 6 34 9 8 CONECT 8 7 48 49 50 CONECT 9 10 7 51 52 CONECT 10 11 9 53 54 CONECT 11 12 28 10 33 CONECT 12 11 13 55 56 CONECT 13 18 12 14 24 CONECT 14 13 15 CONECT 15 14 17 16 CONECT 16 15 CONECT 17 15 18 57 58 CONECT 18 20 13 17 19 CONECT 19 18 59 CONECT 20 18 21 CONECT 21 20 24 22 23 CONECT 22 21 60 61 62 CONECT 23 21 63 64 65 CONECT 24 21 25 66 13 CONECT 25 24 26 67 68 CONECT 26 28 25 27 69 CONECT 27 26 70 CONECT 28 29 26 11 71 CONECT 29 31 28 30 CONECT 30 29 CONECT 31 29 33 32 6 CONECT 32 31 72 CONECT 33 31 11 CONECT 34 36 7 35 CONECT 35 34 CONECT 36 5 34 37 73 CONECT 37 36 74 75 76 CONECT 38 39 4 CONECT 39 40 2 38 CONECT 40 39 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 3 CONECT 45 4 CONECT 46 5 CONECT 47 6 CONECT 48 8 CONECT 49 8 CONECT 50 8 CONECT 51 9 CONECT 52 9 CONECT 53 10 CONECT 54 10 CONECT 55 12 CONECT 56 12 CONECT 57 17 CONECT 58 17 CONECT 59 19 CONECT 60 22 CONECT 61 22 CONECT 62 22 CONECT 63 23 CONECT 64 23 CONECT 65 23 CONECT 66 24 CONECT 67 25 CONECT 68 25 CONECT 69 26 CONECT 70 27 CONECT 71 28 CONECT 72 32 CONECT 73 36 CONECT 74 37 CONECT 75 37 CONECT 76 37 MASTER 0 0 0 0 0 0 0 0 76 0 164 0 END SMILES for NP0042862 (schindilactone J)[H]O[C@@]1([H])C([H])([H])[C@@]2([H])C(O[C@]3(O[H])C([H])([H])C(=O)O[C@]23C([H])([H])[C@]23O[C@](O[H])(C(=O)[C@]12[H])[C@@]1([H])[C@@]([H])([C@]2([H])OC(=O)C(=C2[H])C([H])([H])[H])[C@]([H])(C(=O)[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0042862 (schindilactone J)InChI=1S/C29H36O11/c1-12-8-15(37-23(12)34)18-13(2)21(32)25(5)6-7-26-11-27-16(24(3,4)39-28(27,35)10-17(31)38-27)9-14(30)19(26)22(33)29(36,40-26)20(18)25/h8,13-16,18-20,30,35-36H,6-7,9-11H2,1-5H3/t13-,14+,15-,16+,18-,19+,20+,25+,26+,27-,28-,29+/m1/s1 3D Structure for NP0042862 (schindilactone J) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C29H36O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 560.5960 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 560.22576 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,3R,7R,10S,12S,13R,15S,16S,17S,18R,20S)-7,12,15-trihydroxy-9,9,18,20-tetramethyl-17-[(2S)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]-4,8,23-trioxahexacyclo[13.7.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,20}]tricosane-5,14,19-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,3R,7R,10S,12S,13R,15S,16S,17S,18R,20S)-7,12,15-trihydroxy-9,9,18,20-tetramethyl-17-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,20}]tricosane-5,14,19-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])C([H])([H])[C@@]2([H])C(O[C@]3(O[H])C([H])([H])C(=O)O[C@]23C([H])([H])[C@]23O[C@](O[H])(C(=O)[C@]12[H])[C@@]1([H])[C@@]([H])([C@]2([H])OC(=O)C(=C2[H])C([H])([H])[H])[C@]([H])(C(=O)[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H36O11/c1-12-8-15(37-23(12)34)18-13(2)21(32)25(5)6-7-26-11-27-16(24(3,4)39-28(27,35)10-17(31)38-27)9-14(30)19(26)22(33)29(36,40-26)20(18)25/h8,13-16,18-20,30,35-36H,6-7,9-11H2,1-5H3/t13-,14+,15-,16+,18-,19+,20+,25+,26+,27-,28-,29+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XNLOQHVIWBIRIU-XMANZOTFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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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