Showing NP-Card for cephaloziellin D (NP0043653)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:59:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043653 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | cephaloziellin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | cephaloziellin D is found in Cephaloziella kiaeri. It was first documented in 2013 (Li, R. -J., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043653 (cephaloziellin D)Mrv1652306212102593D 51 54 0 0 0 0 999 V2000 2.7516 -4.1701 1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4646 -3.4542 1.1763 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2839 -4.0579 1.9447 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0520 -3.5761 1.3946 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0808 -3.8851 2.3592 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3829 -2.7746 3.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0833 -2.7365 4.0867 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7051 -1.6334 2.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 -0.4175 2.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 0.6329 2.2818 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0945 0.2098 0.9347 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1263 -1.3196 0.7288 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4911 -1.8872 1.3095 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7191 -1.4752 2.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7204 -1.2795 0.5307 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8151 -1.5843 -0.9737 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0319 -1.0373 -1.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0701 -0.3279 -1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0216 -0.0548 -2.2885 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2605 -0.6356 -1.9545 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4626 -0.6843 -3.4254 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2823 -1.2588 -3.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5356 -1.8549 -3.8272 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1728 -2.0791 1.1325 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2814 -1.8498 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9574 -4.0368 2.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6634 -5.2480 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6212 -3.8296 1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3136 -3.7038 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3635 -3.8619 3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3036 -5.1536 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 -4.1451 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9465 -0.1829 3.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 0.9489 2.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 1.5200 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8274 0.7760 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7686 0.5591 0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2056 -1.4620 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -1.9093 3.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 -1.7848 3.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 -0.3923 2.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7281 -0.1902 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6456 -1.6219 1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8051 -2.6672 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9438 -1.1698 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2275 0.0035 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 1.0184 -2.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8652 -0.3773 -2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2012 -2.3974 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9493 -2.1958 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5573 -0.7940 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 12 11 1 0 0 0 0 12 24 1 0 0 0 0 18 17 2 0 0 0 0 17 22 1 0 0 0 0 22 21 1 0 0 0 0 16 15 1 0 0 0 0 13 15 1 6 0 0 0 12 13 1 0 0 0 0 24 4 1 0 0 0 0 4 3 1 0 0 0 0 3 2 1 0 0 0 0 2 13 1 0 0 0 0 10 9 1 0 0 0 0 8 6 1 0 0 0 0 21 19 1 0 0 0 0 4 5 1 0 0 0 0 19 18 1 0 0 0 0 2 1 1 0 0 0 0 13 14 1 0 0 0 0 24 25 1 6 0 0 0 12 38 1 6 0 0 0 6 5 1 0 0 0 0 10 11 1 0 0 0 0 6 7 2 0 0 0 0 16 17 1 0 0 0 0 9 8 2 0 0 0 0 19 20 1 0 0 0 0 8 24 1 0 0 0 0 22 23 2 0 0 0 0 18 46 1 0 0 0 0 19 47 1 6 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 9 33 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 4 32 1 6 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 2 29 1 6 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 20 48 1 0 0 0 0 M END 3D MOL for NP0043653 (cephaloziellin D)RDKit 3D 51 54 0 0 0 0 0 0 0 0999 V2000 2.7516 -4.1701 1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4646 -3.4542 1.1763 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2839 -4.0579 1.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 -3.5761 1.3946 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0808 -3.8851 2.3592 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3829 -2.7746 3.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0833 -2.7365 4.0867 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7051 -1.6334 2.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 -0.4175 2.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 0.6329 2.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 0.2098 0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1263 -1.3196 0.7288 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4911 -1.8872 1.3095 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7191 -1.4752 2.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7204 -1.2795 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8151 -1.5843 -0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0319 -1.0373 -1.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0701 -0.3279 -1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0216 -0.0548 -2.2885 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2605 -0.6356 -1.9545 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4626 -0.6843 -3.4254 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2823 -1.2588 -3.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5356 -1.8549 -3.8272 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1728 -2.0791 1.1325 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2814 -1.8498 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9574 -4.0368 2.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6634 -5.2480 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6212 -3.8296 1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3136 -3.7038 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3635 -3.8619 3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3036 -5.1536 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 -4.1451 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9465 -0.1829 3.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 0.9489 2.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 1.5200 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8274 0.7760 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7686 0.5591 0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2056 -1.4620 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -1.9093 3.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 -1.7848 3.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 -0.3923 2.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7281 -0.1902 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6456 -1.6219 1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8051 -2.6672 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9438 -1.1698 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2275 0.0035 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 1.0184 -2.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8652 -0.3773 -2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2012 -2.3974 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9493 -2.1958 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5573 -0.7940 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 12 11 1 0 12 24 1 0 18 17 2 0 17 22 1 0 22 21 1 0 16 15 1 0 13 15 1 6 12 13 1 0 24 4 1 0 4 3 1 0 3 2 1 0 2 13 1 0 10 9 1 0 8 6 1 0 21 19 1 0 4 5 1 0 19 18 1 0 2 1 1 0 13 14 1 0 24 25 1 6 12 38 1 6 6 5 1 0 10 11 1 0 6 7 2 0 16 17 1 0 9 8 2 0 19 20 1 0 8 24 1 0 22 23 2 0 18 46 1 0 19 47 1 6 14 39 1 0 14 40 1 0 14 41 1 0 16 44 1 0 16 45 1 0 15 42 1 0 15 43 1 0 10 34 1 0 10 35 1 0 9 33 1 0 11 36 1 0 11 37 1 0 4 32 1 6 3 30 1 0 3 31 1 0 2 29 1 6 1 26 1 0 1 27 1 0 1 28 1 0 25 49 1 0 25 50 1 0 25 51 1 0 20 48 1 0 M END 3D SDF for NP0043653 (cephaloziellin D)Mrv1652306212102593D 51 54 0 0 0 0 999 V2000 2.7516 -4.1701 1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4646 -3.4542 1.1763 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2839 -4.0579 1.9447 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0520 -3.5761 1.3946 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0808 -3.8851 2.3592 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3829 -2.7746 3.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0833 -2.7365 4.0867 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7051 -1.6334 2.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 -0.4175 2.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 0.6329 2.2818 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0945 0.2098 0.9347 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1263 -1.3196 0.7288 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4911 -1.8872 1.3095 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7191 -1.4752 2.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7204 -1.2795 0.5307 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8151 -1.5843 -0.9737 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0319 -1.0373 -1.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0701 -0.3279 -1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0216 -0.0548 -2.2885 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2605 -0.6356 -1.9545 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4626 -0.6843 -3.4254 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2823 -1.2588 -3.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5356 -1.8549 -3.8272 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1728 -2.0791 1.1325 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2814 -1.8498 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9574 -4.0368 2.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6634 -5.2480 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6212 -3.8296 1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3136 -3.7038 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3635 -3.8619 3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3036 -5.1536 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 -4.1451 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9465 -0.1829 3.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 0.9489 2.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 1.5200 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8274 0.7760 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7686 0.5591 0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2056 -1.4620 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -1.9093 3.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 -1.7848 3.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 -0.3923 2.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7281 -0.1902 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6456 -1.6219 1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8051 -2.6672 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9438 -1.1698 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2275 0.0035 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 1.0184 -2.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8652 -0.3773 -2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2012 -2.3974 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9493 -2.1958 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5573 -0.7940 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 12 11 1 0 0 0 0 12 24 1 0 0 0 0 18 17 2 0 0 0 0 17 22 1 0 0 0 0 22 21 1 0 0 0 0 16 15 1 0 0 0 0 13 15 1 6 0 0 0 12 13 1 0 0 0 0 24 4 1 0 0 0 0 4 3 1 0 0 0 0 3 2 1 0 0 0 0 2 13 1 0 0 0 0 10 9 1 0 0 0 0 8 6 1 0 0 0 0 21 19 1 0 0 0 0 4 5 1 0 0 0 0 19 18 1 0 0 0 0 2 1 1 0 0 0 0 13 14 1 0 0 0 0 24 25 1 6 0 0 0 12 38 1 6 0 0 0 6 5 1 0 0 0 0 10 11 1 0 0 0 0 6 7 2 0 0 0 0 16 17 1 0 0 0 0 9 8 2 0 0 0 0 19 20 1 0 0 0 0 8 24 1 0 0 0 0 22 23 2 0 0 0 0 18 46 1 0 0 0 0 19 47 1 6 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 9 33 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 4 32 1 6 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 2 29 1 6 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 20 48 1 0 0 0 0 M END > <DATABASE_ID> NP0043653 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])OC(=O)C(=C1[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])OC(=O)C3=C([H])C([H])([H])C([H])([H])[C@]1([H])[C@@]23C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C20H26O5/c1-11-9-15-20(3)13(18(23)24-15)5-4-6-14(20)19(11,2)8-7-12-10-16(21)25-17(12)22/h5,10-11,14-16,21H,4,6-9H2,1-3H3/t11-,14-,15+,16-,19+,20-/m0/s1 > <INCHI_KEY> OOWMQASGDGGERT-LFFISNABSA-N > <FORMULA> C20H26O5 > <MOLECULAR_WEIGHT> 346.423 > <EXACT_MASS> 346.178023937 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 51 > <JCHEM_AVERAGE_POLARIZABILITY> 36.945056861398804 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1R,8S,9R,10S,12R)-9-{2-[(5S)-5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl]ethyl}-9,10,12-trimethyl-2-oxatricyclo[6.3.1.0^{4,12}]dodec-4-en-3-one > <ALOGPS_LOGP> 3.47 > <JCHEM_LOGP> 3.685335881333334 > <ALOGPS_LOGS> -4.05 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.582299577082182 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.829957794850507 > <JCHEM_PKA_STRONGEST_BASIC> -4.162249465718998 > <JCHEM_POLAR_SURFACE_AREA> 72.83000000000001 > <JCHEM_REFRACTIVITY> 92.12169999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.10e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,8S,9R,10S,12R)-9-{2-[(5S)-5-hydroxy-2-oxo-5H-furan-3-yl]ethyl}-9,10,12-trimethyl-2-oxatricyclo[6.3.1.0^{4,12}]dodec-4-en-3-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043653 (cephaloziellin D)RDKit 3D 51 54 0 0 0 0 0 0 0 0999 V2000 2.7516 -4.1701 1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4646 -3.4542 1.1763 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2839 -4.0579 1.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 -3.5761 1.3946 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0808 -3.8851 2.3592 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3829 -2.7746 3.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0833 -2.7365 4.0867 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7051 -1.6334 2.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 -0.4175 2.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 0.6329 2.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 0.2098 0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1263 -1.3196 0.7288 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4911 -1.8872 1.3095 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7191 -1.4752 2.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7204 -1.2795 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8151 -1.5843 -0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0319 -1.0373 -1.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0701 -0.3279 -1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0216 -0.0548 -2.2885 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2605 -0.6356 -1.9545 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4626 -0.6843 -3.4254 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2823 -1.2588 -3.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5356 -1.8549 -3.8272 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1728 -2.0791 1.1325 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2814 -1.8498 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9574 -4.0368 2.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6634 -5.2480 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6212 -3.8296 1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3136 -3.7038 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3635 -3.8619 3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3036 -5.1536 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 -4.1451 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9465 -0.1829 3.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 0.9489 2.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 1.5200 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8274 0.7760 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7686 0.5591 0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2056 -1.4620 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -1.9093 3.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 -1.7848 3.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 -0.3923 2.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7281 -0.1902 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6456 -1.6219 1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8051 -2.6672 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9438 -1.1698 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2275 0.0035 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 1.0184 -2.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8652 -0.3773 -2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2012 -2.3974 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9493 -2.1958 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5573 -0.7940 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 12 11 1 0 12 24 1 0 18 17 2 0 17 22 1 0 22 21 1 0 16 15 1 0 13 15 1 6 12 13 1 0 24 4 1 0 4 3 1 0 3 2 1 0 2 13 1 0 10 9 1 0 8 6 1 0 21 19 1 0 4 5 1 0 19 18 1 0 2 1 1 0 13 14 1 0 24 25 1 6 12 38 1 6 6 5 1 0 10 11 1 0 6 7 2 0 16 17 1 0 9 8 2 0 19 20 1 0 8 24 1 0 22 23 2 0 18 46 1 0 19 47 1 6 14 39 1 0 14 40 1 0 14 41 1 0 16 44 1 0 16 45 1 0 15 42 1 0 15 43 1 0 10 34 1 0 10 35 1 0 9 33 1 0 11 36 1 0 11 37 1 0 4 32 1 6 3 30 1 0 3 31 1 0 2 29 1 6 1 26 1 0 1 27 1 0 1 28 1 0 25 49 1 0 25 50 1 0 25 51 1 0 20 48 1 0 M END PDB for NP0043653 (cephaloziellin D)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 2.752 -4.170 1.611 0.00 0.00 C+0 HETATM 2 C UNK 0 1.465 -3.454 1.176 0.00 0.00 C+0 HETATM 3 C UNK 0 0.284 -4.058 1.945 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.052 -3.576 1.395 0.00 0.00 C+0 HETATM 5 O UNK 0 -2.081 -3.885 2.359 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.383 -2.775 3.094 0.00 0.00 C+0 HETATM 7 O UNK 0 -3.083 -2.736 4.087 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.705 -1.633 2.447 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.532 -0.418 2.976 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.718 0.633 2.282 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.095 0.210 0.935 0.00 0.00 C+0 HETATM 12 C UNK 0 0.126 -1.320 0.729 0.00 0.00 C+0 HETATM 13 C UNK 0 1.491 -1.887 1.310 0.00 0.00 C+0 HETATM 14 C UNK 0 1.719 -1.475 2.787 0.00 0.00 C+0 HETATM 15 C UNK 0 2.720 -1.280 0.531 0.00 0.00 C+0 HETATM 16 C UNK 0 2.815 -1.584 -0.974 0.00 0.00 C+0 HETATM 17 C UNK 0 4.032 -1.037 -1.640 0.00 0.00 C+0 HETATM 18 C UNK 0 5.070 -0.328 -1.201 0.00 0.00 C+0 HETATM 19 C UNK 0 6.022 -0.055 -2.289 0.00 0.00 C+0 HETATM 20 O UNK 0 7.261 -0.636 -1.954 0.00 0.00 O+0 HETATM 21 O UNK 0 5.463 -0.684 -3.425 0.00 0.00 O+0 HETATM 22 C UNK 0 4.282 -1.259 -3.072 0.00 0.00 C+0 HETATM 23 O UNK 0 3.536 -1.855 -3.827 0.00 0.00 O+0 HETATM 24 C UNK 0 -1.173 -2.079 1.133 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.281 -1.850 0.070 0.00 0.00 C+0 HETATM 26 H UNK 0 2.957 -4.037 2.677 0.00 0.00 H+0 HETATM 27 H UNK 0 2.663 -5.248 1.432 0.00 0.00 H+0 HETATM 28 H UNK 0 3.621 -3.830 1.043 0.00 0.00 H+0 HETATM 29 H UNK 0 1.314 -3.704 0.118 0.00 0.00 H+0 HETATM 30 H UNK 0 0.364 -3.862 3.020 0.00 0.00 H+0 HETATM 31 H UNK 0 0.304 -5.154 1.867 0.00 0.00 H+0 HETATM 32 H UNK 0 -1.274 -4.145 0.483 0.00 0.00 H+0 HETATM 33 H UNK 0 -1.946 -0.183 3.954 0.00 0.00 H+0 HETATM 34 H UNK 0 0.079 0.949 2.964 0.00 0.00 H+0 HETATM 35 H UNK 0 -1.342 1.520 2.121 0.00 0.00 H+0 HETATM 36 H UNK 0 0.827 0.776 0.771 0.00 0.00 H+0 HETATM 37 H UNK 0 -0.769 0.559 0.141 0.00 0.00 H+0 HETATM 38 H UNK 0 0.206 -1.462 -0.356 0.00 0.00 H+0 HETATM 39 H UNK 0 2.642 -1.909 3.187 0.00 0.00 H+0 HETATM 40 H UNK 0 0.909 -1.785 3.449 0.00 0.00 H+0 HETATM 41 H UNK 0 1.839 -0.392 2.885 0.00 0.00 H+0 HETATM 42 H UNK 0 2.728 -0.190 0.662 0.00 0.00 H+0 HETATM 43 H UNK 0 3.646 -1.622 1.013 0.00 0.00 H+0 HETATM 44 H UNK 0 2.805 -2.667 -1.134 0.00 0.00 H+0 HETATM 45 H UNK 0 1.944 -1.170 -1.491 0.00 0.00 H+0 HETATM 46 H UNK 0 5.228 0.004 -0.186 0.00 0.00 H+0 HETATM 47 H UNK 0 6.142 1.018 -2.468 0.00 0.00 H+0 HETATM 48 H UNK 0 7.865 -0.377 -2.670 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.201 -2.397 0.311 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.949 -2.196 -0.915 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.557 -0.794 -0.021 0.00 0.00 H+0 CONECT 1 2 26 27 28 CONECT 2 3 13 1 29 CONECT 3 4 2 30 31 CONECT 4 24 3 5 32 CONECT 5 4 6 CONECT 6 8 5 7 CONECT 7 6 CONECT 8 6 9 24 CONECT 9 10 8 33 CONECT 10 9 11 34 35 CONECT 11 12 10 36 37 CONECT 12 11 24 13 38 CONECT 13 15 12 2 14 CONECT 14 13 39 40 41 CONECT 15 16 13 42 43 CONECT 16 15 17 44 45 CONECT 17 18 22 16 CONECT 18 17 19 46 CONECT 19 21 18 20 47 CONECT 20 19 48 CONECT 21 22 19 CONECT 22 17 21 23 CONECT 23 22 CONECT 24 12 4 25 8 CONECT 25 24 49 50 51 CONECT 26 1 CONECT 27 1 CONECT 28 1 CONECT 29 2 CONECT 30 3 CONECT 31 3 CONECT 32 4 CONECT 33 9 CONECT 34 10 CONECT 35 10 CONECT 36 11 CONECT 37 11 CONECT 38 12 CONECT 39 14 CONECT 40 14 CONECT 41 14 CONECT 42 15 CONECT 43 15 CONECT 44 16 CONECT 45 16 CONECT 46 18 CONECT 47 19 CONECT 48 20 CONECT 49 25 CONECT 50 25 CONECT 51 25 MASTER 0 0 0 0 0 0 0 0 51 0 108 0 END SMILES for NP0043653 (cephaloziellin D)[H]O[C@@]1([H])OC(=O)C(=C1[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])OC(=O)C3=C([H])C([H])([H])C([H])([H])[C@]1([H])[C@@]23C([H])([H])[H] INCHI for NP0043653 (cephaloziellin D)InChI=1S/C20H26O5/c1-11-9-15-20(3)13(18(23)24-15)5-4-6-14(20)19(11,2)8-7-12-10-16(21)25-17(12)22/h5,10-11,14-16,21H,4,6-9H2,1-3H3/t11-,14-,15+,16-,19+,20-/m0/s1 3D Structure for NP0043653 (cephaloziellin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C20H26O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 346.4230 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 346.17802 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,8S,9R,10S,12R)-9-{2-[(5S)-5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl]ethyl}-9,10,12-trimethyl-2-oxatricyclo[6.3.1.0^{4,12}]dodec-4-en-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,8S,9R,10S,12R)-9-{2-[(5S)-5-hydroxy-2-oxo-5H-furan-3-yl]ethyl}-9,10,12-trimethyl-2-oxatricyclo[6.3.1.0^{4,12}]dodec-4-en-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])OC(=O)C(=C1[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])OC(=O)C3=C([H])C([H])([H])C([H])([H])[C@]1([H])[C@@]23C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C20H26O5/c1-11-9-15-20(3)13(18(23)24-15)5-4-6-14(20)19(11,2)8-7-12-10-16(21)25-17(12)22/h5,10-11,14-16,21H,4,6-9H2,1-3H3/t11-,14-,15+,16-,19+,20-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OOWMQASGDGGERT-LFFISNABSA-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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