Showing NP-Card for songaricalarin E (NP0043265)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:43:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043265 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | songaricalarin E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | songaricalarin E is found in Ligularia songarica. It was first documented in 2013 (Wang, Q., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043265 (songaricalarin E)Mrv1652306212102433D 76 78 0 0 0 0 999 V2000 3.6354 -1.5724 1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 -1.2799 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8078 0.1085 0.8187 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6480 -0.0478 1.6668 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4035 0.9580 2.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0535 1.9784 2.6753 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8037 0.5769 3.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4862 1.3475 4.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1812 2.7882 4.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6853 0.7732 4.9189 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4307 0.5916 6.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 0.6594 -0.5686 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6925 1.9208 -0.4182 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 3.0132 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7166 2.9747 -0.2789 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6957 4.3073 -0.2153 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7113 4.1222 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6897 4.9291 -1.6196 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1051 6.3331 -1.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4434 -0.3219 -1.3431 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0681 0.2813 -2.7014 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2573 0.9833 -2.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1430 0.6407 -3.7159 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3432 -0.5371 -3.8479 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1168 -1.7152 -1.4310 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3464 -2.8955 -2.0844 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1736 -2.9374 -1.8690 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8424 -4.1098 -2.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4732 -3.0253 -0.4624 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 -2.4404 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8331 -2.7071 1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4008 -1.8019 -0.7424 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 -4.0776 -1.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 -5.2399 -1.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9998 -3.6661 -0.3378 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5047 -2.2530 -0.0386 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0775 -2.5599 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2376 -0.8224 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 0.7872 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1216 -0.4484 3.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1102 3.3648 4.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5782 3.2840 3.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6576 2.8640 5.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5511 1.4296 4.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9680 -0.1986 4.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3039 0.1355 6.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5690 -0.0606 6.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2429 1.5498 6.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2851 0.8092 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 4.9633 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6881 3.5547 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 5.0881 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3605 3.5840 -0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7171 4.9730 -2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1334 4.2858 -2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 6.7561 -2.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 6.9938 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9611 6.3311 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4842 -0.4151 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 1.2758 -3.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0652 0.3354 -2.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 1.8906 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 1.4545 -4.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1894 0.5037 -3.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 -1.5926 -2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5718 -2.9195 -3.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 -2.0166 -2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6010 -5.0658 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5560 -4.1488 -3.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9325 -4.0137 -2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1579 -3.7403 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5980 -2.0291 1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 -2.5203 1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 -4.3270 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0224 -3.6885 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6068 -2.3512 0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 36 2 1 0 0 0 0 36 76 1 1 0 0 0 25 20 1 0 0 0 0 33 34 2 0 0 0 0 20 12 1 0 0 0 0 26 27 1 0 0 0 0 12 3 1 0 0 0 0 27 28 1 0 0 0 0 3 2 1 0 0 0 0 25 65 1 6 0 0 0 20 21 1 0 0 0 0 25 36 1 0 0 0 0 21 22 1 1 0 0 0 21 24 1 0 0 0 0 23 21 1 0 0 0 0 24 23 1 0 0 0 0 16 17 1 0 0 0 0 14 16 1 0 0 0 0 14 13 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 36 35 1 0 0 0 0 7 8 2 0 0 0 0 35 33 1 0 0 0 0 8 10 1 0 0 0 0 33 26 1 0 0 0 0 5 6 2 0 0 0 0 26 25 1 0 0 0 0 8 9 1 0 0 0 0 14 15 2 0 0 0 0 10 11 1 0 0 0 0 2 1 2 3 0 0 0 27 29 1 0 0 0 0 16 18 1 0 0 0 0 29 30 1 0 0 0 0 3 4 1 0 0 0 0 30 32 2 0 0 0 0 12 13 1 0 0 0 0 30 31 1 0 0 0 0 16 50 1 1 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 20 59 1 1 0 0 0 12 49 1 6 0 0 0 3 39 1 1 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 26 66 1 6 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 27 67 1 6 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 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 7 40 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 M END 3D MOL for NP0043265 (songaricalarin E)RDKit 3D 76 78 0 0 0 0 0 0 0 0999 V2000 3.6354 -1.5724 1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 -1.2799 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8078 0.1085 0.8187 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6480 -0.0478 1.6668 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4035 0.9580 2.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0535 1.9784 2.6753 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8037 0.5769 3.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4862 1.3475 4.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1812 2.7882 4.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6853 0.7732 4.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4307 0.5916 6.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 0.6594 -0.5686 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6925 1.9208 -0.4182 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 3.0132 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7166 2.9747 -0.2789 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6957 4.3073 -0.2153 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7113 4.1222 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6897 4.9291 -1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1051 6.3331 -1.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4434 -0.3219 -1.3431 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0681 0.2813 -2.7014 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2573 0.9833 -2.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1430 0.6407 -3.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3432 -0.5371 -3.8479 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1168 -1.7152 -1.4310 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3464 -2.8955 -2.0844 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1736 -2.9374 -1.8690 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8424 -4.1098 -2.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4732 -3.0253 -0.4624 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 -2.4404 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8331 -2.7071 1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4008 -1.8019 -0.7424 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 -4.0776 -1.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 -5.2399 -1.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9998 -3.6661 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5047 -2.2530 -0.0386 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0775 -2.5599 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2376 -0.8224 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 0.7872 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1216 -0.4484 3.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1102 3.3648 4.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5782 3.2840 3.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6576 2.8640 5.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5511 1.4296 4.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9680 -0.1986 4.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3039 0.1355 6.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5690 -0.0606 6.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2429 1.5498 6.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2851 0.8092 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 4.9633 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6881 3.5547 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 5.0881 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3605 3.5840 -0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7171 4.9730 -2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1334 4.2858 -2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 6.7561 -2.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 6.9938 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9611 6.3311 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4842 -0.4151 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 1.2758 -3.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0652 0.3354 -2.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 1.8906 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 1.4545 -4.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1894 0.5037 -3.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 -1.5926 -2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5718 -2.9195 -3.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 -2.0166 -2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6010 -5.0658 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5560 -4.1488 -3.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9325 -4.0137 -2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1579 -3.7403 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5980 -2.0291 1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 -2.5203 1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 -4.3270 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0224 -3.6885 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6068 -2.3512 0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 36 2 1 0 36 76 1 1 25 20 1 0 33 34 2 0 20 12 1 0 26 27 1 0 12 3 1 0 27 28 1 0 3 2 1 0 25 65 1 6 20 21 1 0 25 36 1 0 21 22 1 1 21 24 1 0 23 21 1 0 24 23 1 0 16 17 1 0 14 16 1 0 14 13 1 0 18 19 1 0 4 5 1 0 5 7 1 0 36 35 1 0 7 8 2 0 35 33 1 0 8 10 1 0 33 26 1 0 5 6 2 0 26 25 1 0 8 9 1 0 14 15 2 0 10 11 1 0 2 1 2 3 27 29 1 0 16 18 1 0 29 30 1 0 3 4 1 0 30 32 2 0 12 13 1 0 30 31 1 0 16 50 1 1 18 54 1 0 18 55 1 0 19 56 1 0 19 57 1 0 19 58 1 0 17 51 1 0 17 52 1 0 17 53 1 0 20 59 1 1 12 49 1 6 3 39 1 1 35 74 1 0 35 75 1 0 26 66 1 6 1 37 1 0 1 38 1 0 27 67 1 6 28 68 1 0 28 69 1 0 28 70 1 0 22 60 1 0 22 61 1 0 22 62 1 0 23 63 1 0 23 64 1 0 7 40 1 0 10 44 1 0 10 45 1 0 9 41 1 0 9 42 1 0 9 43 1 0 11 46 1 0 11 47 1 0 11 48 1 0 31 71 1 0 31 72 1 0 31 73 1 0 M END 3D SDF for NP0043265 (songaricalarin E)Mrv1652306212102433D 76 78 0 0 0 0 999 V2000 3.6354 -1.5724 1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 -1.2799 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8078 0.1085 0.8187 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6480 -0.0478 1.6668 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4035 0.9580 2.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0535 1.9784 2.6753 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8037 0.5769 3.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4862 1.3475 4.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1812 2.7882 4.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6853 0.7732 4.9189 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4307 0.5916 6.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 0.6594 -0.5686 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6925 1.9208 -0.4182 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 3.0132 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7166 2.9747 -0.2789 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6957 4.3073 -0.2153 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7113 4.1222 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6897 4.9291 -1.6196 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1051 6.3331 -1.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4434 -0.3219 -1.3431 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0681 0.2813 -2.7014 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2573 0.9833 -2.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1430 0.6407 -3.7159 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3432 -0.5371 -3.8479 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1168 -1.7152 -1.4310 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3464 -2.8955 -2.0844 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1736 -2.9374 -1.8690 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8424 -4.1098 -2.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4732 -3.0253 -0.4624 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 -2.4404 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8331 -2.7071 1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4008 -1.8019 -0.7424 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 -4.0776 -1.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 -5.2399 -1.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9998 -3.6661 -0.3378 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5047 -2.2530 -0.0386 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0775 -2.5599 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2376 -0.8224 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 0.7872 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1216 -0.4484 3.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1102 3.3648 4.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5782 3.2840 3.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6576 2.8640 5.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5511 1.4296 4.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9680 -0.1986 4.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3039 0.1355 6.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5690 -0.0606 6.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2429 1.5498 6.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2851 0.8092 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 4.9633 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6881 3.5547 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 5.0881 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3605 3.5840 -0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7171 4.9730 -2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1334 4.2858 -2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 6.7561 -2.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 6.9938 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9611 6.3311 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4842 -0.4151 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 1.2758 -3.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0652 0.3354 -2.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 1.8906 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 1.4545 -4.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1894 0.5037 -3.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 -1.5926 -2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5718 -2.9195 -3.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 -2.0166 -2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6010 -5.0658 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5560 -4.1488 -3.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9325 -4.0137 -2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1579 -3.7403 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5980 -2.0291 1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 -2.5203 1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 -4.3270 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0224 -3.6885 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6068 -2.3512 0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 36 2 1 0 0 0 0 36 76 1 1 0 0 0 25 20 1 0 0 0 0 33 34 2 0 0 0 0 20 12 1 0 0 0 0 26 27 1 0 0 0 0 12 3 1 0 0 0 0 27 28 1 0 0 0 0 3 2 1 0 0 0 0 25 65 1 6 0 0 0 20 21 1 0 0 0 0 25 36 1 0 0 0 0 21 22 1 1 0 0 0 21 24 1 0 0 0 0 23 21 1 0 0 0 0 24 23 1 0 0 0 0 16 17 1 0 0 0 0 14 16 1 0 0 0 0 14 13 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 36 35 1 0 0 0 0 7 8 2 0 0 0 0 35 33 1 0 0 0 0 8 10 1 0 0 0 0 33 26 1 0 0 0 0 5 6 2 0 0 0 0 26 25 1 0 0 0 0 8 9 1 0 0 0 0 14 15 2 0 0 0 0 10 11 1 0 0 0 0 2 1 2 3 0 0 0 27 29 1 0 0 0 0 16 18 1 0 0 0 0 29 30 1 0 0 0 0 3 4 1 0 0 0 0 30 32 2 0 0 0 0 12 13 1 0 0 0 0 30 31 1 0 0 0 0 16 50 1 1 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 20 59 1 1 0 0 0 12 49 1 6 0 0 0 3 39 1 1 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 26 66 1 6 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 27 67 1 6 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 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 7 40 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 M END > <DATABASE_ID> NP0043265 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C([H])=C1[C@]2([H])C([H])([H])C(=O)[C@@]([H])([C@]([H])(OC(=O)C([H])([H])[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/C28H40O8/c1-9-14(3)11-21(31)35-25-16(5)19-12-20(30)22(17(6)34-18(7)29)23(19)24(28(8)13-33-28)26(25)36-27(32)15(4)10-2/h11,15,17,19,22-26H,5,9-10,12-13H2,1-4,6-8H3/b14-11+/t15-,17-,19+,22-,23+,24+,25+,26-,28-/m1/s1 > <INCHI_KEY> RKAGQEAKHTWMEU-LVUFTNQOSA-N > <FORMULA> C28H40O8 > <MOLECULAR_WEIGHT> 504.62 > <EXACT_MASS> 504.272318248 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 76 > <JCHEM_AVERAGE_POLARIZABILITY> 54.42636349464209 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,3aR,5S,6R,7S,7aR)-1-[(1R)-1-(acetyloxy)ethyl]-6-{[(2R)-2-methylbutanoyl]oxy}-4-methylidene-7-[(2S)-2-methyloxiran-2-yl]-2-oxo-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate > <ALOGPS_LOGP> 2.73 > <JCHEM_LOGP> 4.2129785056666655 > <ALOGPS_LOGS> -5.26 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 18.58067681794959 > <JCHEM_PKA_STRONGEST_BASIC> -4.20078335975837 > <JCHEM_POLAR_SURFACE_AREA> 108.5 > <JCHEM_REFRACTIVITY> 131.96770000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.77e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,3aR,5S,6R,7S,7aR)-1-[(1R)-1-(acetyloxy)ethyl]-6-{[(2R)-2-methylbutanoyl]oxy}-4-methylidene-7-[(2S)-2-methyloxiran-2-yl]-2-oxo-hexahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043265 (songaricalarin E)RDKit 3D 76 78 0 0 0 0 0 0 0 0999 V2000 3.6354 -1.5724 1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 -1.2799 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8078 0.1085 0.8187 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6480 -0.0478 1.6668 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4035 0.9580 2.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0535 1.9784 2.6753 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8037 0.5769 3.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4862 1.3475 4.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1812 2.7882 4.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6853 0.7732 4.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4307 0.5916 6.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 0.6594 -0.5686 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6925 1.9208 -0.4182 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 3.0132 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7166 2.9747 -0.2789 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6957 4.3073 -0.2153 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7113 4.1222 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6897 4.9291 -1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1051 6.3331 -1.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4434 -0.3219 -1.3431 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0681 0.2813 -2.7014 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2573 0.9833 -2.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1430 0.6407 -3.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3432 -0.5371 -3.8479 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1168 -1.7152 -1.4310 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3464 -2.8955 -2.0844 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1736 -2.9374 -1.8690 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8424 -4.1098 -2.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4732 -3.0253 -0.4624 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 -2.4404 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8331 -2.7071 1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4008 -1.8019 -0.7424 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 -4.0776 -1.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 -5.2399 -1.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9998 -3.6661 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5047 -2.2530 -0.0386 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0775 -2.5599 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2376 -0.8224 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 0.7872 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1216 -0.4484 3.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1102 3.3648 4.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5782 3.2840 3.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6576 2.8640 5.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5511 1.4296 4.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9680 -0.1986 4.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3039 0.1355 6.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5690 -0.0606 6.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2429 1.5498 6.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2851 0.8092 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 4.9633 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6881 3.5547 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 5.0881 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3605 3.5840 -0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7171 4.9730 -2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1334 4.2858 -2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 6.7561 -2.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 6.9938 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9611 6.3311 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4842 -0.4151 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 1.2758 -3.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0652 0.3354 -2.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 1.8906 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 1.4545 -4.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1894 0.5037 -3.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 -1.5926 -2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5718 -2.9195 -3.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 -2.0166 -2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6010 -5.0658 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5560 -4.1488 -3.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9325 -4.0137 -2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1579 -3.7403 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5980 -2.0291 1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 -2.5203 1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 -4.3270 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0224 -3.6885 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6068 -2.3512 0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 36 2 1 0 36 76 1 1 25 20 1 0 33 34 2 0 20 12 1 0 26 27 1 0 12 3 1 0 27 28 1 0 3 2 1 0 25 65 1 6 20 21 1 0 25 36 1 0 21 22 1 1 21 24 1 0 23 21 1 0 24 23 1 0 16 17 1 0 14 16 1 0 14 13 1 0 18 19 1 0 4 5 1 0 5 7 1 0 36 35 1 0 7 8 2 0 35 33 1 0 8 10 1 0 33 26 1 0 5 6 2 0 26 25 1 0 8 9 1 0 14 15 2 0 10 11 1 0 2 1 2 3 27 29 1 0 16 18 1 0 29 30 1 0 3 4 1 0 30 32 2 0 12 13 1 0 30 31 1 0 16 50 1 1 18 54 1 0 18 55 1 0 19 56 1 0 19 57 1 0 19 58 1 0 17 51 1 0 17 52 1 0 17 53 1 0 20 59 1 1 12 49 1 6 3 39 1 1 35 74 1 0 35 75 1 0 26 66 1 6 1 37 1 0 1 38 1 0 27 67 1 6 28 68 1 0 28 69 1 0 28 70 1 0 22 60 1 0 22 61 1 0 22 62 1 0 23 63 1 0 23 64 1 0 7 40 1 0 10 44 1 0 10 45 1 0 9 41 1 0 9 42 1 0 9 43 1 0 11 46 1 0 11 47 1 0 11 48 1 0 31 71 1 0 31 72 1 0 31 73 1 0 M END PDB for NP0043265 (songaricalarin E)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 3.635 -1.572 1.148 0.00 0.00 C+0 HETATM 2 C UNK 0 2.414 -1.280 0.672 0.00 0.00 C+0 HETATM 3 C UNK 0 1.808 0.109 0.819 0.00 0.00 C+0 HETATM 4 O UNK 0 0.648 -0.048 1.667 0.00 0.00 O+0 HETATM 5 C UNK 0 0.404 0.958 2.543 0.00 0.00 C+0 HETATM 6 O UNK 0 1.054 1.978 2.675 0.00 0.00 O+0 HETATM 7 C UNK 0 -0.804 0.577 3.317 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.486 1.347 4.189 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.181 2.788 4.505 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.685 0.773 4.919 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.431 0.592 6.409 0.00 0.00 C+0 HETATM 12 C UNK 0 1.382 0.659 -0.569 0.00 0.00 C+0 HETATM 13 O UNK 0 0.693 1.921 -0.418 0.00 0.00 O+0 HETATM 14 C UNK 0 1.492 3.013 -0.273 0.00 0.00 C+0 HETATM 15 O UNK 0 2.717 2.975 -0.279 0.00 0.00 O+0 HETATM 16 C UNK 0 0.696 4.307 -0.215 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.711 4.122 0.352 0.00 0.00 C+0 HETATM 18 C UNK 0 0.690 4.929 -1.620 0.00 0.00 C+0 HETATM 19 C UNK 0 0.105 6.333 -1.659 0.00 0.00 C+0 HETATM 20 C UNK 0 0.443 -0.322 -1.343 0.00 0.00 C+0 HETATM 21 C UNK 0 0.068 0.281 -2.701 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.257 0.983 -2.789 0.00 0.00 C+0 HETATM 23 C UNK 0 1.143 0.641 -3.716 0.00 0.00 C+0 HETATM 24 O UNK 0 0.343 -0.537 -3.848 0.00 0.00 O+0 HETATM 25 C UNK 0 1.117 -1.715 -1.431 0.00 0.00 C+0 HETATM 26 C UNK 0 0.346 -2.896 -2.084 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.174 -2.937 -1.869 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.842 -4.110 -2.586 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.473 -3.025 -0.462 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.629 -2.440 -0.044 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.833 -2.707 1.416 0.00 0.00 C+0 HETATM 32 O UNK 0 -3.401 -1.802 -0.742 0.00 0.00 O+0 HETATM 33 C UNK 0 1.062 -4.078 -1.446 0.00 0.00 C+0 HETATM 34 O UNK 0 0.936 -5.240 -1.813 0.00 0.00 O+0 HETATM 35 C UNK 0 2.000 -3.666 -0.338 0.00 0.00 C+0 HETATM 36 C UNK 0 1.505 -2.253 -0.039 0.00 0.00 C+0 HETATM 37 H UNK 0 4.077 -2.560 1.063 0.00 0.00 H+0 HETATM 38 H UNK 0 4.238 -0.822 1.656 0.00 0.00 H+0 HETATM 39 H UNK 0 2.531 0.787 1.286 0.00 0.00 H+0 HETATM 40 H UNK 0 -1.122 -0.448 3.154 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.110 3.365 4.576 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.578 3.284 3.743 0.00 0.00 H+0 HETATM 43 H UNK 0 -0.658 2.864 5.463 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.551 1.430 4.769 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.968 -0.199 4.495 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.304 0.136 6.886 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.569 -0.061 6.586 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.243 1.550 6.904 0.00 0.00 H+0 HETATM 49 H UNK 0 2.285 0.809 -1.176 0.00 0.00 H+0 HETATM 50 H UNK 0 1.240 4.963 0.477 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.688 3.555 1.286 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.178 5.088 0.569 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.361 3.584 -0.347 0.00 0.00 H+0 HETATM 54 H UNK 0 1.717 4.973 -2.003 0.00 0.00 H+0 HETATM 55 H UNK 0 0.133 4.286 -2.313 0.00 0.00 H+0 HETATM 56 H UNK 0 0.213 6.756 -2.663 0.00 0.00 H+0 HETATM 57 H UNK 0 0.622 6.994 -0.956 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.961 6.331 -1.415 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.484 -0.415 -0.764 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.493 1.276 -3.818 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.065 0.335 -2.436 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.256 1.891 -2.179 0.00 0.00 H+0 HETATM 63 H UNK 0 0.957 1.454 -4.407 0.00 0.00 H+0 HETATM 64 H UNK 0 2.189 0.504 -3.475 0.00 0.00 H+0 HETATM 65 H UNK 0 2.048 -1.593 -2.009 0.00 0.00 H+0 HETATM 66 H UNK 0 0.572 -2.920 -3.157 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.594 -2.017 -2.286 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.601 -5.066 -2.111 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.556 -4.149 -3.641 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.933 -4.014 -2.533 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.158 -3.740 1.559 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.598 -2.029 1.805 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.906 -2.520 1.964 0.00 0.00 H+0 HETATM 74 H UNK 0 1.897 -4.327 0.526 0.00 0.00 H+0 HETATM 75 H UNK 0 3.022 -3.688 -0.726 0.00 0.00 H+0 HETATM 76 H UNK 0 0.607 -2.351 0.585 0.00 0.00 H+0 CONECT 1 2 37 38 CONECT 2 36 3 1 CONECT 3 12 2 4 39 CONECT 4 5 3 CONECT 5 4 7 6 CONECT 6 5 CONECT 7 5 8 40 CONECT 8 7 10 9 CONECT 9 8 41 42 43 CONECT 10 8 11 44 45 CONECT 11 10 46 47 48 CONECT 12 20 3 13 49 CONECT 13 14 12 CONECT 14 16 13 15 CONECT 15 14 CONECT 16 17 14 18 50 CONECT 17 16 51 52 53 CONECT 18 19 16 54 55 CONECT 19 18 56 57 58 CONECT 20 25 12 21 59 CONECT 21 20 22 24 23 CONECT 22 21 60 61 62 CONECT 23 21 24 63 64 CONECT 24 21 23 CONECT 25 20 65 36 26 CONECT 26 27 33 25 66 CONECT 27 26 28 29 67 CONECT 28 27 68 69 70 CONECT 29 27 30 CONECT 30 29 32 31 CONECT 31 30 71 72 73 CONECT 32 30 CONECT 33 34 35 26 CONECT 34 33 CONECT 35 36 33 74 75 CONECT 36 2 76 25 35 CONECT 37 1 CONECT 38 1 CONECT 39 3 CONECT 40 7 CONECT 41 9 CONECT 42 9 CONECT 43 9 CONECT 44 10 CONECT 45 10 CONECT 46 11 CONECT 47 11 CONECT 48 11 CONECT 49 12 CONECT 50 16 CONECT 51 17 CONECT 52 17 CONECT 53 17 CONECT 54 18 CONECT 55 18 CONECT 56 19 CONECT 57 19 CONECT 58 19 CONECT 59 20 CONECT 60 22 CONECT 61 22 CONECT 62 22 CONECT 63 23 CONECT 64 23 CONECT 65 25 CONECT 66 26 CONECT 67 27 CONECT 68 28 CONECT 69 28 CONECT 70 28 CONECT 71 31 CONECT 72 31 CONECT 73 31 CONECT 74 35 CONECT 75 35 CONECT 76 36 MASTER 0 0 0 0 0 0 0 0 76 0 156 0 END SMILES for NP0043265 (songaricalarin E)[H]C([H])=C1[C@]2([H])C([H])([H])C(=O)[C@@]([H])([C@]([H])(OC(=O)C([H])([H])[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 NP0043265 (songaricalarin E)InChI=1S/C28H40O8/c1-9-14(3)11-21(31)35-25-16(5)19-12-20(30)22(17(6)34-18(7)29)23(19)24(28(8)13-33-28)26(25)36-27(32)15(4)10-2/h11,15,17,19,22-26H,5,9-10,12-13H2,1-4,6-8H3/b14-11+/t15-,17-,19+,22-,23+,24+,25+,26-,28-/m1/s1 3D Structure for NP0043265 (songaricalarin E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H40O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 504.6200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 504.27232 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,3aR,5S,6R,7S,7aR)-1-[(1R)-1-(acetyloxy)ethyl]-6-{[(2R)-2-methylbutanoyl]oxy}-4-methylidene-7-[(2S)-2-methyloxiran-2-yl]-2-oxo-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,3aR,5S,6R,7S,7aR)-1-[(1R)-1-(acetyloxy)ethyl]-6-{[(2R)-2-methylbutanoyl]oxy}-4-methylidene-7-[(2S)-2-methyloxiran-2-yl]-2-oxo-hexahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]C([H])=C1[C@]2([H])C([H])([H])C(=O)[C@@]([H])([C@]([H])(OC(=O)C([H])([H])[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/C28H40O8/c1-9-14(3)11-21(31)35-25-16(5)19-12-20(30)22(17(6)34-18(7)29)23(19)24(28(8)13-33-28)26(25)36-27(32)15(4)10-2/h11,15,17,19,22-26H,5,9-10,12-13H2,1-4,6-8H3/b14-11+/t15-,17-,19+,22-,23+,24+,25+,26-,28-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | RKAGQEAKHTWMEU-LVUFTNQOSA-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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