Showing NP-Card for songaricalarin C (NP0043263)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:43:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043263 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | songaricalarin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | songaricalarin C is found in Ligularia songarica. It was first documented in 2013 (Wang, Q., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043263 (songaricalarin C)Mrv1652306212102433D 86 88 0 0 0 0 999 V2000 -2.6547 -1.2777 -3.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3092 -1.8982 -3.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3376 -1.6309 -2.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8762 -2.5296 -2.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2155 -3.2476 -3.5761 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6085 -2.3974 -1.3280 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7533 -1.5888 -1.5835 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9537 -2.1000 -1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1016 -3.1487 -0.5912 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0740 -1.1607 -1.6190 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3920 -1.5562 -0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1861 -1.0666 -3.1487 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5641 -2.3702 -3.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5311 -1.6785 -0.4853 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1137 -0.6846 -1.4852 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2712 0.1455 -0.8754 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6965 1.3394 -1.7524 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1388 1.7558 -1.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6825 2.4033 -2.1574 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1211 1.3940 -3.0669 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 0.6977 0.5311 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0906 1.2305 1.1565 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8824 2.2402 2.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8004 2.7792 2.2444 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1778 2.5877 2.7744 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0938 3.3490 1.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9207 3.4226 4.0405 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2496 2.6239 5.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2801 -0.3616 1.4752 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2454 -1.4089 1.7452 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9447 -1.3203 2.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8684 -0.4267 3.7278 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7586 -2.5339 3.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4204 -3.2693 2.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5357 -2.9164 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1697 -4.5154 2.6346 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5508 -5.7860 2.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9753 -1.0125 0.8343 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9390 0.0096 0.5483 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6134 -2.0681 1.7690 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1648 -1.3521 3.3113 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6363 -0.4992 -4.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0401 -0.8702 -2.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3710 -2.0431 -4.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1235 -2.6900 -4.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8226 -3.3940 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8087 -0.1682 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1991 -0.8801 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6881 -2.5798 -1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3008 -1.5068 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -0.7204 -3.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9308 -0.3039 -3.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5800 -2.2245 -4.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8434 -3.1638 -3.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5590 -2.7109 -3.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2241 -2.4425 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 0.0237 -1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1390 -0.5120 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2549 2.6432 -1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7808 0.9673 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5106 2.0046 -2.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0271 3.4165 -2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 2.3468 -1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1669 1.5070 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6658 1.6509 3.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3808 2.7197 0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6002 4.2417 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0155 3.6608 2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8743 3.8017 4.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3040 4.2985 3.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8605 1.7615 5.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2620 2.2625 4.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1195 3.2516 6.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 0.1434 2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7979 -2.8071 4.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4389 -1.8414 0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7758 -3.4431 0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5218 -3.1951 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1925 -4.5984 3.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2159 -4.4392 2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 -5.8880 2.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5864 -5.7967 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0974 -6.6635 2.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 0.3200 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 -2.8795 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5092 -2.5007 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 6 4 1 0 0 0 0 4 3 1 0 0 0 0 3 15 1 0 0 0 0 23 25 1 0 0 0 0 38 40 1 0 0 0 0 10 11 1 0 0 0 0 29 30 1 0 0 0 0 21 22 1 0 0 0 0 23 22 1 0 0 0 0 14 56 1 1 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 4 5 2 0 0 0 0 27 28 1 0 0 0 0 3 2 2 0 0 0 0 2 1 1 0 0 0 0 8 10 1 0 0 0 0 15 57 1 6 0 0 0 16 17 1 0 0 0 0 23 24 2 0 0 0 0 17 18 1 6 0 0 0 17 20 1 0 0 0 0 19 17 1 0 0 0 0 20 19 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 21 29 1 0 0 0 0 30 31 1 0 0 0 0 29 38 1 0 0 0 0 31 33 1 0 0 0 0 15 14 1 0 0 0 0 33 34 2 0 0 0 0 10 12 1 0 0 0 0 34 36 1 0 0 0 0 25 27 1 0 0 0 0 31 32 2 0 0 0 0 12 13 1 0 0 0 0 34 35 1 0 0 0 0 25 26 1 0 0 0 0 36 37 1 0 0 0 0 8 9 2 0 0 0 0 38 39 1 6 0 0 0 14 6 1 0 0 0 0 40 41 1 0 0 0 0 25 65 1 1 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 10 47 1 1 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 16 58 1 1 0 0 0 21 64 1 6 0 0 0 29 74 1 1 0 0 0 6 46 1 1 0 0 0 40 85 1 0 0 0 0 40 86 1 0 0 0 0 2 45 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 33 75 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 39 84 1 0 0 0 0 M END 3D MOL for NP0043263 (songaricalarin C)RDKit 3D 86 88 0 0 0 0 0 0 0 0999 V2000 -2.6547 -1.2777 -3.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3092 -1.8982 -3.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3376 -1.6309 -2.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8762 -2.5296 -2.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2155 -3.2476 -3.5761 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6085 -2.3974 -1.3280 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7533 -1.5888 -1.5835 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9537 -2.1000 -1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1016 -3.1487 -0.5912 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0740 -1.1607 -1.6190 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3920 -1.5562 -0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1861 -1.0666 -3.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5641 -2.3702 -3.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5311 -1.6785 -0.4853 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1137 -0.6846 -1.4852 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2712 0.1455 -0.8754 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6965 1.3394 -1.7524 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1388 1.7558 -1.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6825 2.4033 -2.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1211 1.3940 -3.0669 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 0.6977 0.5311 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0906 1.2305 1.1565 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8824 2.2402 2.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8004 2.7792 2.2444 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1778 2.5877 2.7744 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0938 3.3490 1.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9207 3.4226 4.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2496 2.6239 5.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2801 -0.3616 1.4752 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2454 -1.4089 1.7452 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9447 -1.3203 2.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8684 -0.4267 3.7278 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7586 -2.5339 3.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4204 -3.2693 2.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5357 -2.9164 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1697 -4.5154 2.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5508 -5.7860 2.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9753 -1.0125 0.8343 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9390 0.0096 0.5483 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6134 -2.0681 1.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1648 -1.3521 3.3113 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6363 -0.4992 -4.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0401 -0.8702 -2.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3710 -2.0431 -4.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1235 -2.6900 -4.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8226 -3.3940 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8087 -0.1682 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1991 -0.8801 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6881 -2.5798 -1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3008 -1.5068 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -0.7204 -3.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9308 -0.3039 -3.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5800 -2.2245 -4.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8434 -3.1638 -3.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5590 -2.7109 -3.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2241 -2.4425 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 0.0237 -1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1390 -0.5120 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2549 2.6432 -1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7808 0.9673 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5106 2.0046 -2.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0271 3.4165 -2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 2.3468 -1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1669 1.5070 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6658 1.6509 3.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3808 2.7197 0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6002 4.2417 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0155 3.6608 2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8743 3.8017 4.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3040 4.2985 3.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8605 1.7615 5.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2620 2.2625 4.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1195 3.2516 6.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 0.1434 2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7979 -2.8071 4.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4389 -1.8414 0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7758 -3.4431 0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5218 -3.1951 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1925 -4.5984 3.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2159 -4.4392 2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 -5.8880 2.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5864 -5.7967 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0974 -6.6635 2.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 0.3200 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 -2.8795 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5092 -2.5007 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 6 4 1 0 4 3 1 0 3 15 1 0 23 25 1 0 38 40 1 0 10 11 1 0 29 30 1 0 21 22 1 0 23 22 1 0 14 56 1 1 6 7 1 0 8 7 1 0 4 5 2 0 27 28 1 0 3 2 2 0 2 1 1 0 8 10 1 0 15 57 1 6 16 17 1 0 23 24 2 0 17 18 1 6 17 20 1 0 19 17 1 0 20 19 1 0 14 38 1 0 15 16 1 0 16 21 1 0 21 29 1 0 30 31 1 0 29 38 1 0 31 33 1 0 15 14 1 0 33 34 2 0 10 12 1 0 34 36 1 0 25 27 1 0 31 32 2 0 12 13 1 0 34 35 1 0 25 26 1 0 36 37 1 0 8 9 2 0 38 39 1 6 14 6 1 0 40 41 1 0 25 65 1 1 27 69 1 0 27 70 1 0 28 71 1 0 28 72 1 0 28 73 1 0 26 66 1 0 26 67 1 0 26 68 1 0 10 47 1 1 12 51 1 0 12 52 1 0 13 53 1 0 13 54 1 0 13 55 1 0 11 48 1 0 11 49 1 0 11 50 1 0 16 58 1 1 21 64 1 6 29 74 1 1 6 46 1 1 40 85 1 0 40 86 1 0 2 45 1 0 1 42 1 0 1 43 1 0 1 44 1 0 18 59 1 0 18 60 1 0 18 61 1 0 19 62 1 0 19 63 1 0 33 75 1 0 36 79 1 0 36 80 1 0 35 76 1 0 35 77 1 0 35 78 1 0 37 81 1 0 37 82 1 0 37 83 1 0 39 84 1 0 M END 3D SDF for NP0043263 (songaricalarin C)Mrv1652306212102433D 86 88 0 0 0 0 999 V2000 -2.6547 -1.2777 -3.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3092 -1.8982 -3.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3376 -1.6309 -2.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8762 -2.5296 -2.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2155 -3.2476 -3.5761 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6085 -2.3974 -1.3280 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7533 -1.5888 -1.5835 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9537 -2.1000 -1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1016 -3.1487 -0.5912 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0740 -1.1607 -1.6190 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3920 -1.5562 -0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1861 -1.0666 -3.1487 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5641 -2.3702 -3.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5311 -1.6785 -0.4853 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1137 -0.6846 -1.4852 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2712 0.1455 -0.8754 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6965 1.3394 -1.7524 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1388 1.7558 -1.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6825 2.4033 -2.1574 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1211 1.3940 -3.0669 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 0.6977 0.5311 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0906 1.2305 1.1565 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8824 2.2402 2.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8004 2.7792 2.2444 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1778 2.5877 2.7744 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0938 3.3490 1.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9207 3.4226 4.0405 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2496 2.6239 5.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2801 -0.3616 1.4752 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2454 -1.4089 1.7452 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9447 -1.3203 2.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8684 -0.4267 3.7278 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7586 -2.5339 3.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4204 -3.2693 2.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5357 -2.9164 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1697 -4.5154 2.6346 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5508 -5.7860 2.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9753 -1.0125 0.8343 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9390 0.0096 0.5483 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6134 -2.0681 1.7690 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1648 -1.3521 3.3113 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6363 -0.4992 -4.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0401 -0.8702 -2.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3710 -2.0431 -4.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1235 -2.6900 -4.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8226 -3.3940 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8087 -0.1682 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1991 -0.8801 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6881 -2.5798 -1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3008 -1.5068 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -0.7204 -3.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9308 -0.3039 -3.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5800 -2.2245 -4.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8434 -3.1638 -3.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5590 -2.7109 -3.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2241 -2.4425 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 0.0237 -1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1390 -0.5120 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2549 2.6432 -1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7808 0.9673 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5106 2.0046 -2.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0271 3.4165 -2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 2.3468 -1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1669 1.5070 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6658 1.6509 3.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3808 2.7197 0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6002 4.2417 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0155 3.6608 2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8743 3.8017 4.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3040 4.2985 3.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8605 1.7615 5.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2620 2.2625 4.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1195 3.2516 6.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 0.1434 2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7979 -2.8071 4.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4389 -1.8414 0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7758 -3.4431 0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5218 -3.1951 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1925 -4.5984 3.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2159 -4.4392 2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 -5.8880 2.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5864 -5.7967 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0974 -6.6635 2.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 0.3200 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 -2.8795 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5092 -2.5007 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 6 4 1 0 0 0 0 4 3 1 0 0 0 0 3 15 1 0 0 0 0 23 25 1 0 0 0 0 38 40 1 0 0 0 0 10 11 1 0 0 0 0 29 30 1 0 0 0 0 21 22 1 0 0 0 0 23 22 1 0 0 0 0 14 56 1 1 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 4 5 2 0 0 0 0 27 28 1 0 0 0 0 3 2 2 0 0 0 0 2 1 1 0 0 0 0 8 10 1 0 0 0 0 15 57 1 6 0 0 0 16 17 1 0 0 0 0 23 24 2 0 0 0 0 17 18 1 6 0 0 0 17 20 1 0 0 0 0 19 17 1 0 0 0 0 20 19 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 21 29 1 0 0 0 0 30 31 1 0 0 0 0 29 38 1 0 0 0 0 31 33 1 0 0 0 0 15 14 1 0 0 0 0 33 34 2 0 0 0 0 10 12 1 0 0 0 0 34 36 1 0 0 0 0 25 27 1 0 0 0 0 31 32 2 0 0 0 0 12 13 1 0 0 0 0 34 35 1 0 0 0 0 25 26 1 0 0 0 0 36 37 1 0 0 0 0 8 9 2 0 0 0 0 38 39 1 6 0 0 0 14 6 1 0 0 0 0 40 41 1 0 0 0 0 25 65 1 1 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 10 47 1 1 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 16 58 1 1 0 0 0 21 64 1 6 0 0 0 29 74 1 1 0 0 0 6 46 1 1 0 0 0 40 85 1 0 0 0 0 40 86 1 0 0 0 0 2 45 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 33 75 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 39 84 1 0 0 0 0 M END > <DATABASE_ID> NP0043263 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1(C([H])([H])Cl)[C@]2([H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)\C(=C(/[H])C([H])([H])[H])[C@@]2([H])[C@@]([H])([C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]1([H])OC(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]1(OC1([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C31H45ClO9/c1-9-16(5)13-20(33)39-27-26(41-29(36)18(7)11-3)22(30(8)15-38-30)21-19(12-4)24(34)25(23(21)31(27,37)14-32)40-28(35)17(6)10-2/h12-13,17-18,21-23,25-27,37H,9-11,14-15H2,1-8H3/b16-13+,19-12+/t17-,18+,21-,22-,23-,25-,26+,27+,30+,31+/m0/s1 > <INCHI_KEY> IUPCAKPGHKSLTM-YEHHAASXSA-N > <FORMULA> C31H45ClO9 > <MOLECULAR_WEIGHT> 597.14 > <EXACT_MASS> 596.2752107 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 86 > <JCHEM_AVERAGE_POLARIZABILITY> 63.20575988257559 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1E,3S,3aS,4R,5R,6R,7S,7aR)-4-(chloromethyl)-1-ethylidene-4-hydroxy-6-{[(2R)-2-methylbutanoyl]oxy}-3-{[(2S)-2-methylbutanoyl]oxy}-7-[(2S)-2-methyloxiran-2-yl]-2-oxo-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate > <ALOGPS_LOGP> 4.71 > <JCHEM_LOGP> 5.726740535333332 > <ALOGPS_LOGS> -5.05 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.256722303709854 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.688227050696614 > <JCHEM_PKA_STRONGEST_BASIC> -3.807171553952416 > <JCHEM_POLAR_SURFACE_AREA> 128.73000000000002 > <JCHEM_REFRACTIVITY> 152.79219999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 14 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.35e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1E,3S,3aS,4R,5R,6R,7S,7aR)-4-(chloromethyl)-1-ethylidene-4-hydroxy-6-{[(2R)-2-methylbutanoyl]oxy}-3-{[(2S)-2-methylbutanoyl]oxy}-7-[(2S)-2-methyloxiran-2-yl]-2-oxo-hexahydroinden-5-yl (2E)-3-methylpent-2-enoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043263 (songaricalarin C)RDKit 3D 86 88 0 0 0 0 0 0 0 0999 V2000 -2.6547 -1.2777 -3.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3092 -1.8982 -3.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3376 -1.6309 -2.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8762 -2.5296 -2.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2155 -3.2476 -3.5761 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6085 -2.3974 -1.3280 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7533 -1.5888 -1.5835 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9537 -2.1000 -1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1016 -3.1487 -0.5912 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0740 -1.1607 -1.6190 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3920 -1.5562 -0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1861 -1.0666 -3.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5641 -2.3702 -3.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5311 -1.6785 -0.4853 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1137 -0.6846 -1.4852 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2712 0.1455 -0.8754 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6965 1.3394 -1.7524 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1388 1.7558 -1.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6825 2.4033 -2.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1211 1.3940 -3.0669 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 0.6977 0.5311 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0906 1.2305 1.1565 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8824 2.2402 2.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8004 2.7792 2.2444 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1778 2.5877 2.7744 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0938 3.3490 1.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9207 3.4226 4.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2496 2.6239 5.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2801 -0.3616 1.4752 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2454 -1.4089 1.7452 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9447 -1.3203 2.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8684 -0.4267 3.7278 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7586 -2.5339 3.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4204 -3.2693 2.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5357 -2.9164 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1697 -4.5154 2.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5508 -5.7860 2.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9753 -1.0125 0.8343 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9390 0.0096 0.5483 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6134 -2.0681 1.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1648 -1.3521 3.3113 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6363 -0.4992 -4.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0401 -0.8702 -2.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3710 -2.0431 -4.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1235 -2.6900 -4.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8226 -3.3940 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8087 -0.1682 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1991 -0.8801 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6881 -2.5798 -1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3008 -1.5068 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -0.7204 -3.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9308 -0.3039 -3.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5800 -2.2245 -4.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8434 -3.1638 -3.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5590 -2.7109 -3.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2241 -2.4425 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 0.0237 -1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1390 -0.5120 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2549 2.6432 -1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7808 0.9673 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5106 2.0046 -2.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0271 3.4165 -2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 2.3468 -1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1669 1.5070 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6658 1.6509 3.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3808 2.7197 0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6002 4.2417 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0155 3.6608 2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8743 3.8017 4.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3040 4.2985 3.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8605 1.7615 5.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2620 2.2625 4.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1195 3.2516 6.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 0.1434 2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7979 -2.8071 4.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4389 -1.8414 0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7758 -3.4431 0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5218 -3.1951 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1925 -4.5984 3.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2159 -4.4392 2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 -5.8880 2.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5864 -5.7967 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0974 -6.6635 2.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 0.3200 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 -2.8795 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5092 -2.5007 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 6 4 1 0 4 3 1 0 3 15 1 0 23 25 1 0 38 40 1 0 10 11 1 0 29 30 1 0 21 22 1 0 23 22 1 0 14 56 1 1 6 7 1 0 8 7 1 0 4 5 2 0 27 28 1 0 3 2 2 0 2 1 1 0 8 10 1 0 15 57 1 6 16 17 1 0 23 24 2 0 17 18 1 6 17 20 1 0 19 17 1 0 20 19 1 0 14 38 1 0 15 16 1 0 16 21 1 0 21 29 1 0 30 31 1 0 29 38 1 0 31 33 1 0 15 14 1 0 33 34 2 0 10 12 1 0 34 36 1 0 25 27 1 0 31 32 2 0 12 13 1 0 34 35 1 0 25 26 1 0 36 37 1 0 8 9 2 0 38 39 1 6 14 6 1 0 40 41 1 0 25 65 1 1 27 69 1 0 27 70 1 0 28 71 1 0 28 72 1 0 28 73 1 0 26 66 1 0 26 67 1 0 26 68 1 0 10 47 1 1 12 51 1 0 12 52 1 0 13 53 1 0 13 54 1 0 13 55 1 0 11 48 1 0 11 49 1 0 11 50 1 0 16 58 1 1 21 64 1 6 29 74 1 1 6 46 1 1 40 85 1 0 40 86 1 0 2 45 1 0 1 42 1 0 1 43 1 0 1 44 1 0 18 59 1 0 18 60 1 0 18 61 1 0 19 62 1 0 19 63 1 0 33 75 1 0 36 79 1 0 36 80 1 0 35 76 1 0 35 77 1 0 35 78 1 0 37 81 1 0 37 82 1 0 37 83 1 0 39 84 1 0 M END PDB for NP0043263 (songaricalarin C)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 -2.655 -1.278 -3.690 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.309 -1.898 -3.539 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.338 -1.631 -2.653 0.00 0.00 C+0 HETATM 4 C UNK 0 0.876 -2.530 -2.647 0.00 0.00 C+0 HETATM 5 O UNK 0 1.216 -3.248 -3.576 0.00 0.00 O+0 HETATM 6 C UNK 0 1.609 -2.397 -1.328 0.00 0.00 C+0 HETATM 7 O UNK 0 2.753 -1.589 -1.583 0.00 0.00 O+0 HETATM 8 C UNK 0 3.954 -2.100 -1.203 0.00 0.00 C+0 HETATM 9 O UNK 0 4.102 -3.149 -0.591 0.00 0.00 O+0 HETATM 10 C UNK 0 5.074 -1.161 -1.619 0.00 0.00 C+0 HETATM 11 C UNK 0 6.392 -1.556 -0.955 0.00 0.00 C+0 HETATM 12 C UNK 0 5.186 -1.067 -3.149 0.00 0.00 C+0 HETATM 13 C UNK 0 5.564 -2.370 -3.841 0.00 0.00 C+0 HETATM 14 C UNK 0 0.531 -1.679 -0.485 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.114 -0.685 -1.485 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.271 0.146 -0.875 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.696 1.339 -1.752 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.139 1.756 -1.712 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.683 2.403 -2.157 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.121 1.394 -3.067 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.894 0.698 0.531 0.00 0.00 C+0 HETATM 22 O UNK 0 -2.091 1.230 1.157 0.00 0.00 O+0 HETATM 23 C UNK 0 -1.882 2.240 2.056 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.800 2.779 2.244 0.00 0.00 O+0 HETATM 25 C UNK 0 -3.178 2.588 2.774 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.094 3.349 1.820 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.921 3.423 4.040 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.250 2.624 5.151 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.280 -0.362 1.475 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.245 -1.409 1.745 0.00 0.00 O+0 HETATM 31 C UNK 0 -1.945 -1.320 2.901 0.00 0.00 C+0 HETATM 32 O UNK 0 -1.868 -0.427 3.728 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.759 -2.534 3.123 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.420 -3.269 2.207 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.536 -2.916 0.749 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.170 -4.515 2.635 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.551 -5.786 2.068 0.00 0.00 C+0 HETATM 38 C UNK 0 0.975 -1.012 0.834 0.00 0.00 C+0 HETATM 39 O UNK 0 1.939 0.010 0.548 0.00 0.00 O+0 HETATM 40 C UNK 0 1.613 -2.068 1.769 0.00 0.00 C+0 HETATM 41 Cl UNK 0 2.165 -1.352 3.311 0.00 0.00 Cl+0 HETATM 42 H UNK 0 -2.636 -0.499 -4.457 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.040 -0.870 -2.757 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.371 -2.043 -4.008 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.123 -2.690 -4.269 0.00 0.00 H+0 HETATM 46 H UNK 0 1.823 -3.394 -0.928 0.00 0.00 H+0 HETATM 47 H UNK 0 4.809 -0.168 -1.230 0.00 0.00 H+0 HETATM 48 H UNK 0 7.199 -0.880 -1.255 0.00 0.00 H+0 HETATM 49 H UNK 0 6.688 -2.580 -1.206 0.00 0.00 H+0 HETATM 50 H UNK 0 6.301 -1.507 0.136 0.00 0.00 H+0 HETATM 51 H UNK 0 4.232 -0.720 -3.566 0.00 0.00 H+0 HETATM 52 H UNK 0 5.931 -0.304 -3.407 0.00 0.00 H+0 HETATM 53 H UNK 0 5.580 -2.224 -4.926 0.00 0.00 H+0 HETATM 54 H UNK 0 4.843 -3.164 -3.622 0.00 0.00 H+0 HETATM 55 H UNK 0 6.559 -2.711 -3.540 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.224 -2.442 -0.235 0.00 0.00 H+0 HETATM 57 H UNK 0 0.665 0.024 -1.802 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.139 -0.512 -0.757 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.255 2.643 -1.083 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.781 0.967 -1.308 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.511 2.005 -2.712 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.027 3.417 -2.330 0.00 0.00 H+0 HETATM 63 H UNK 0 0.338 2.347 -1.800 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.167 1.507 0.391 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.666 1.651 3.071 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.381 2.720 0.972 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.600 4.242 1.420 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.016 3.661 2.322 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.874 3.802 4.428 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.304 4.298 3.805 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.861 1.762 5.436 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.262 2.263 4.850 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.119 3.252 6.038 0.00 0.00 H+0 HETATM 74 H UNK 0 0.004 0.143 2.406 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.798 -2.807 4.175 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.439 -1.841 0.579 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.776 -3.443 0.164 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.522 -3.195 0.362 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.192 -4.598 3.728 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.216 -4.439 2.314 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.505 -5.888 2.378 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.586 -5.797 0.974 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.097 -6.664 2.428 0.00 0.00 H+0 HETATM 84 H UNK 0 2.305 0.320 1.402 0.00 0.00 H+0 HETATM 85 H UNK 0 0.919 -2.880 2.007 0.00 0.00 H+0 HETATM 86 H UNK 0 2.509 -2.501 1.322 0.00 0.00 H+0 CONECT 1 2 42 43 44 CONECT 2 3 1 45 CONECT 3 4 15 2 CONECT 4 6 3 5 CONECT 5 4 CONECT 6 4 7 14 46 CONECT 7 6 8 CONECT 8 7 10 9 CONECT 9 8 CONECT 10 11 8 12 47 CONECT 11 10 48 49 50 CONECT 12 10 13 51 52 CONECT 13 12 53 54 55 CONECT 14 56 38 15 6 CONECT 15 3 57 16 14 CONECT 16 17 15 21 58 CONECT 17 16 18 20 19 CONECT 18 17 59 60 61 CONECT 19 17 20 62 63 CONECT 20 17 19 CONECT 21 22 16 29 64 CONECT 22 21 23 CONECT 23 25 22 24 CONECT 24 23 CONECT 25 23 27 26 65 CONECT 26 25 66 67 68 CONECT 27 28 25 69 70 CONECT 28 27 71 72 73 CONECT 29 30 21 38 74 CONECT 30 29 31 CONECT 31 30 33 32 CONECT 32 31 CONECT 33 31 34 75 CONECT 34 33 36 35 CONECT 35 34 76 77 78 CONECT 36 34 37 79 80 CONECT 37 36 81 82 83 CONECT 38 40 14 29 39 CONECT 39 38 84 CONECT 40 38 41 85 86 CONECT 41 40 CONECT 42 1 CONECT 43 1 CONECT 44 1 CONECT 45 2 CONECT 46 6 CONECT 47 10 CONECT 48 11 CONECT 49 11 CONECT 50 11 CONECT 51 12 CONECT 52 12 CONECT 53 13 CONECT 54 13 CONECT 55 13 CONECT 56 14 CONECT 57 15 CONECT 58 16 CONECT 59 18 CONECT 60 18 CONECT 61 18 CONECT 62 19 CONECT 63 19 CONECT 64 21 CONECT 65 25 CONECT 66 26 CONECT 67 26 CONECT 68 26 CONECT 69 27 CONECT 70 27 CONECT 71 28 CONECT 72 28 CONECT 73 28 CONECT 74 29 CONECT 75 33 CONECT 76 35 CONECT 77 35 CONECT 78 35 CONECT 79 36 CONECT 80 36 CONECT 81 37 CONECT 82 37 CONECT 83 37 CONECT 84 39 CONECT 85 40 CONECT 86 40 MASTER 0 0 0 0 0 0 0 0 86 0 176 0 END SMILES for NP0043263 (songaricalarin C)[H]O[C@]1(C([H])([H])Cl)[C@]2([H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)\C(=C(/[H])C([H])([H])[H])[C@@]2([H])[C@@]([H])([C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]1([H])OC(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]1(OC1([H])[H])C([H])([H])[H] INCHI for NP0043263 (songaricalarin C)InChI=1S/C31H45ClO9/c1-9-16(5)13-20(33)39-27-26(41-29(36)18(7)11-3)22(30(8)15-38-30)21-19(12-4)24(34)25(23(21)31(27,37)14-32)40-28(35)17(6)10-2/h12-13,17-18,21-23,25-27,37H,9-11,14-15H2,1-8H3/b16-13+,19-12+/t17-,18+,21-,22-,23-,25-,26+,27+,30+,31+/m0/s1 3D Structure for NP0043263 (songaricalarin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C31H45ClO9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 597.1400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 596.27521 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1E,3S,3aS,4R,5R,6R,7S,7aR)-4-(chloromethyl)-1-ethylidene-4-hydroxy-6-{[(2R)-2-methylbutanoyl]oxy}-3-{[(2S)-2-methylbutanoyl]oxy}-7-[(2S)-2-methyloxiran-2-yl]-2-oxo-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1E,3S,3aS,4R,5R,6R,7S,7aR)-4-(chloromethyl)-1-ethylidene-4-hydroxy-6-{[(2R)-2-methylbutanoyl]oxy}-3-{[(2S)-2-methylbutanoyl]oxy}-7-[(2S)-2-methyloxiran-2-yl]-2-oxo-hexahydroinden-5-yl (2E)-3-methylpent-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1(C([H])([H])Cl)[C@]2([H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)\C(=C(/[H])C([H])([H])[H])[C@@]2([H])[C@@]([H])([C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]1([H])OC(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]1(OC1([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H45ClO9/c1-9-16(5)13-20(33)39-27-26(41-29(36)18(7)11-3)22(30(8)15-38-30)21-19(12-4)24(34)25(23(21)31(27,37)14-32)40-28(35)17(6)10-2/h12-13,17-18,21-23,25-27,37H,9-11,14-15H2,1-8H3/b16-13+,19-12+/t17-,18+,21-,22-,23-,25-,26+,27+,30+,31+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | IUPCAKPGHKSLTM-YEHHAASXSA-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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