Showing NP-Card for 11,12-didehydro-13-oxo-plakortide Q (NP0035277)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 18:46:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:06:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0035277 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 11,12-didehydro-13-oxo-plakortide Q | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 11,12-didehydro-13-oxo-plakortide Q is found in Plakortis sp. It was first documented in 2010 (Feng, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0035277 (11,12-didehydro-13-oxo-plakortide Q)Mrv1652306202120463D 62 62 0 0 0 0 999 V2000 3.0469 -1.4242 5.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3655 -0.0769 4.8528 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6945 0.0653 3.4693 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7298 0.0103 2.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7696 -0.9420 1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8404 -0.9392 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8763 -2.1026 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6715 -0.0356 0.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 1.3986 3.4141 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0183 1.5584 2.1832 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4433 3.0325 2.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 0.6469 2.2919 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6838 -0.1173 0.9990 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9462 -0.9795 1.2975 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7460 -2.0780 2.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9479 0.8582 -0.1724 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0554 0.1452 -1.5376 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1027 1.1315 -2.7178 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2957 2.0772 -2.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9410 -0.9196 -1.6876 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4881 -0.4040 -1.8911 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8708 -0.3140 -3.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1763 -0.5480 -4.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 0.0785 -3.4921 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9878 -1.7623 -0.5186 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5682 -0.9447 0.6230 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 -2.2478 4.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8938 -1.5577 4.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4293 -1.4961 6.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1004 0.7238 5.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6051 0.0412 5.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9922 -0.7692 3.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4871 0.7947 2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0388 -1.7416 1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7845 -2.6844 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0101 -2.7565 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8677 -1.7243 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6303 2.2289 3.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 1.5031 4.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5524 1.3190 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9423 3.3566 3.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4297 3.6763 1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1314 3.2088 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0753 -0.0974 3.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 1.2346 2.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2928 -1.4769 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7678 -0.3284 1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6431 -2.7039 2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5803 -1.6650 3.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9022 -2.7255 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8519 1.4431 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1217 1.5703 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0102 -0.3984 -1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 1.7294 -2.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1602 0.5638 -3.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2354 1.5222 -2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2259 2.7708 -1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3346 2.6754 -3.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 -1.5781 -2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6294 0.5783 -1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1931 -1.1004 -1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2908 0.1089 -4.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 16 13 1 0 0 0 0 9 10 1 0 0 0 0 5 4 2 0 0 0 0 10 12 1 0 0 0 0 13 12 1 1 0 0 0 17 18 1 0 0 0 0 16 17 1 0 0 0 0 13 26 1 0 0 0 0 26 25 1 0 0 0 0 25 20 1 0 0 0 0 20 17 1 0 0 0 0 4 3 1 0 0 0 0 20 21 1 0 0 0 0 6 8 2 0 0 0 0 21 22 1 0 0 0 0 6 5 1 0 0 0 0 22 24 1 0 0 0 0 3 2 1 0 0 0 0 22 23 2 0 0 0 0 3 9 1 0 0 0 0 13 14 1 0 0 0 0 2 1 1 0 0 0 0 14 15 1 0 0 0 0 7 6 1 0 0 0 0 18 19 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 5 34 1 0 0 0 0 4 33 1 0 0 0 0 3 32 1 6 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 6 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 20 59 1 6 0 0 0 17 53 1 1 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 24 62 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 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 M END 3D MOL for NP0035277 (11,12-didehydro-13-oxo-plakortide Q)RDKit 3D 62 62 0 0 0 0 0 0 0 0999 V2000 3.0469 -1.4242 5.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3655 -0.0769 4.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6945 0.0653 3.4693 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7298 0.0103 2.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7696 -0.9420 1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8404 -0.9392 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8763 -2.1026 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6715 -0.0356 0.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 1.3986 3.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 1.5584 2.1832 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4433 3.0325 2.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 0.6469 2.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6838 -0.1173 0.9990 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9462 -0.9795 1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7460 -2.0780 2.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9479 0.8582 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0554 0.1452 -1.5376 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1027 1.1315 -2.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2957 2.0772 -2.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9410 -0.9196 -1.6876 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4881 -0.4040 -1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8708 -0.3140 -3.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1763 -0.5480 -4.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 0.0785 -3.4921 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9878 -1.7623 -0.5186 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5682 -0.9447 0.6230 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 -2.2478 4.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8938 -1.5577 4.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4293 -1.4961 6.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1004 0.7238 5.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6051 0.0412 5.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9922 -0.7692 3.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4871 0.7947 2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0388 -1.7416 1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7845 -2.6844 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0101 -2.7565 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8677 -1.7243 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6303 2.2289 3.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 1.5031 4.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5524 1.3190 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9423 3.3566 3.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4297 3.6763 1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1314 3.2088 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0753 -0.0974 3.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 1.2346 2.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2928 -1.4769 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7678 -0.3284 1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6431 -2.7039 2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5803 -1.6650 3.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9022 -2.7255 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8519 1.4431 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1217 1.5703 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0102 -0.3984 -1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 1.7294 -2.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1602 0.5638 -3.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2354 1.5222 -2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2259 2.7708 -1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3346 2.6754 -3.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 -1.5781 -2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6294 0.5783 -1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1931 -1.1004 -1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2908 0.1089 -4.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 16 13 1 0 9 10 1 0 5 4 2 0 10 12 1 0 13 12 1 1 17 18 1 0 16 17 1 0 13 26 1 0 26 25 1 0 25 20 1 0 20 17 1 0 4 3 1 0 20 21 1 0 6 8 2 0 21 22 1 0 6 5 1 0 22 24 1 0 3 2 1 0 22 23 2 0 3 9 1 0 13 14 1 0 2 1 1 0 14 15 1 0 7 6 1 0 18 19 1 0 7 35 1 0 7 36 1 0 7 37 1 0 5 34 1 0 4 33 1 0 3 32 1 6 9 38 1 0 9 39 1 0 10 40 1 6 12 44 1 0 12 45 1 0 18 54 1 0 18 55 1 0 2 30 1 0 2 31 1 0 1 27 1 0 1 28 1 0 1 29 1 0 11 41 1 0 11 42 1 0 11 43 1 0 16 51 1 0 16 52 1 0 20 59 1 6 17 53 1 1 21 60 1 0 21 61 1 0 24 62 1 0 14 46 1 0 14 47 1 0 15 48 1 0 15 49 1 0 15 50 1 0 19 56 1 0 19 57 1 0 19 58 1 0 M END 3D SDF for NP0035277 (11,12-didehydro-13-oxo-plakortide Q)Mrv1652306202120463D 62 62 0 0 0 0 999 V2000 3.0469 -1.4242 5.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3655 -0.0769 4.8528 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6945 0.0653 3.4693 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7298 0.0103 2.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7696 -0.9420 1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8404 -0.9392 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8763 -2.1026 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6715 -0.0356 0.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 1.3986 3.4141 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0183 1.5584 2.1832 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4433 3.0325 2.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 0.6469 2.2919 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6838 -0.1173 0.9990 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9462 -0.9795 1.2975 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7460 -2.0780 2.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9479 0.8582 -0.1724 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0554 0.1452 -1.5376 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1027 1.1315 -2.7178 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2957 2.0772 -2.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9410 -0.9196 -1.6876 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4881 -0.4040 -1.8911 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8708 -0.3140 -3.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1763 -0.5480 -4.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 0.0785 -3.4921 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9878 -1.7623 -0.5186 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5682 -0.9447 0.6230 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 -2.2478 4.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8938 -1.5577 4.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4293 -1.4961 6.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1004 0.7238 5.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6051 0.0412 5.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9922 -0.7692 3.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4871 0.7947 2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0388 -1.7416 1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7845 -2.6844 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0101 -2.7565 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8677 -1.7243 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6303 2.2289 3.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 1.5031 4.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5524 1.3190 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9423 3.3566 3.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4297 3.6763 1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1314 3.2088 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0753 -0.0974 3.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 1.2346 2.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2928 -1.4769 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7678 -0.3284 1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6431 -2.7039 2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5803 -1.6650 3.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9022 -2.7255 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8519 1.4431 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1217 1.5703 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0102 -0.3984 -1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 1.7294 -2.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1602 0.5638 -3.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2354 1.5222 -2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2259 2.7708 -1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3346 2.6754 -3.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 -1.5781 -2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6294 0.5783 -1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1931 -1.1004 -1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2908 0.1089 -4.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 16 13 1 0 0 0 0 9 10 1 0 0 0 0 5 4 2 0 0 0 0 10 12 1 0 0 0 0 13 12 1 1 0 0 0 17 18 1 0 0 0 0 16 17 1 0 0 0 0 13 26 1 0 0 0 0 26 25 1 0 0 0 0 25 20 1 0 0 0 0 20 17 1 0 0 0 0 4 3 1 0 0 0 0 20 21 1 0 0 0 0 6 8 2 0 0 0 0 21 22 1 0 0 0 0 6 5 1 0 0 0 0 22 24 1 0 0 0 0 3 2 1 0 0 0 0 22 23 2 0 0 0 0 3 9 1 0 0 0 0 13 14 1 0 0 0 0 2 1 1 0 0 0 0 14 15 1 0 0 0 0 7 6 1 0 0 0 0 18 19 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 5 34 1 0 0 0 0 4 33 1 0 0 0 0 3 32 1 6 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 6 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 20 59 1 6 0 0 0 17 53 1 1 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 24 62 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 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 M END > <DATABASE_ID> NP0035277 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@@]1([H])OO[C@@](C([H])([H])C([H])([H])[H])(C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C(\[H])=C(/[H])C(=O)C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C21H36O5/c1-6-17(10-9-16(5)22)11-15(4)13-21(8-3)14-18(7-2)19(25-26-21)12-20(23)24/h9-10,15,17-19H,6-8,11-14H2,1-5H3,(H,23,24)/b10-9+/t15-,17+,18+,19+,21-/m0/s1 > <INCHI_KEY> HFHDSLLYEQXICI-ZNHCAASOSA-N > <FORMULA> C21H36O5 > <MOLECULAR_WEIGHT> 368.514 > <EXACT_MASS> 368.256274259 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 62 > <JCHEM_AVERAGE_POLARIZABILITY> 41.72503683521651 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 2-[(3R,4R,6S)-4,6-diethyl-6-[(2S,4S,5E)-4-ethyl-2-methyl-7-oxooct-5-en-1-yl]-1,2-dioxan-3-yl]acetic acid > <ALOGPS_LOGP> 5.00 > <JCHEM_LOGP> 5.289675016999999 > <ALOGPS_LOGS> -5.00 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 19.84138928951532 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.629973175226512 > <JCHEM_PKA_STRONGEST_BASIC> -4.450640893805837 > <JCHEM_POLAR_SURFACE_AREA> 72.83000000000001 > <JCHEM_REFRACTIVITY> 102.27959999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.66e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> [(3R,4R,6S)-4,6-diethyl-6-[(2S,4S,5E)-4-ethyl-2-methyl-7-oxooct-5-en-1-yl]-1,2-dioxan-3-yl]acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0035277 (11,12-didehydro-13-oxo-plakortide Q)RDKit 3D 62 62 0 0 0 0 0 0 0 0999 V2000 3.0469 -1.4242 5.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3655 -0.0769 4.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6945 0.0653 3.4693 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7298 0.0103 2.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7696 -0.9420 1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8404 -0.9392 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8763 -2.1026 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6715 -0.0356 0.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 1.3986 3.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 1.5584 2.1832 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4433 3.0325 2.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 0.6469 2.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6838 -0.1173 0.9990 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9462 -0.9795 1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7460 -2.0780 2.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9479 0.8582 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0554 0.1452 -1.5376 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1027 1.1315 -2.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2957 2.0772 -2.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9410 -0.9196 -1.6876 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4881 -0.4040 -1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8708 -0.3140 -3.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1763 -0.5480 -4.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 0.0785 -3.4921 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9878 -1.7623 -0.5186 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5682 -0.9447 0.6230 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 -2.2478 4.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8938 -1.5577 4.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4293 -1.4961 6.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1004 0.7238 5.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6051 0.0412 5.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9922 -0.7692 3.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4871 0.7947 2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0388 -1.7416 1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7845 -2.6844 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0101 -2.7565 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8677 -1.7243 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6303 2.2289 3.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 1.5031 4.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5524 1.3190 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9423 3.3566 3.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4297 3.6763 1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1314 3.2088 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0753 -0.0974 3.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 1.2346 2.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2928 -1.4769 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7678 -0.3284 1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6431 -2.7039 2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5803 -1.6650 3.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9022 -2.7255 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8519 1.4431 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1217 1.5703 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0102 -0.3984 -1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 1.7294 -2.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1602 0.5638 -3.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2354 1.5222 -2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2259 2.7708 -1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3346 2.6754 -3.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 -1.5781 -2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6294 0.5783 -1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1931 -1.1004 -1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2908 0.1089 -4.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 16 13 1 0 9 10 1 0 5 4 2 0 10 12 1 0 13 12 1 1 17 18 1 0 16 17 1 0 13 26 1 0 26 25 1 0 25 20 1 0 20 17 1 0 4 3 1 0 20 21 1 0 6 8 2 0 21 22 1 0 6 5 1 0 22 24 1 0 3 2 1 0 22 23 2 0 3 9 1 0 13 14 1 0 2 1 1 0 14 15 1 0 7 6 1 0 18 19 1 0 7 35 1 0 7 36 1 0 7 37 1 0 5 34 1 0 4 33 1 0 3 32 1 6 9 38 1 0 9 39 1 0 10 40 1 6 12 44 1 0 12 45 1 0 18 54 1 0 18 55 1 0 2 30 1 0 2 31 1 0 1 27 1 0 1 28 1 0 1 29 1 0 11 41 1 0 11 42 1 0 11 43 1 0 16 51 1 0 16 52 1 0 20 59 1 6 17 53 1 1 21 60 1 0 21 61 1 0 24 62 1 0 14 46 1 0 14 47 1 0 15 48 1 0 15 49 1 0 15 50 1 0 19 56 1 0 19 57 1 0 19 58 1 0 M END PDB for NP0035277 (11,12-didehydro-13-oxo-plakortide Q)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 3.047 -1.424 5.061 0.00 0.00 C+0 HETATM 2 C UNK 0 2.365 -0.077 4.853 0.00 0.00 C+0 HETATM 3 C UNK 0 1.694 0.065 3.469 0.00 0.00 C+0 HETATM 4 C UNK 0 2.730 0.010 2.369 0.00 0.00 C+0 HETATM 5 C UNK 0 2.770 -0.942 1.425 0.00 0.00 C+0 HETATM 6 C UNK 0 3.840 -0.939 0.388 0.00 0.00 C+0 HETATM 7 C UNK 0 3.876 -2.103 -0.568 0.00 0.00 C+0 HETATM 8 O UNK 0 4.672 -0.036 0.323 0.00 0.00 O+0 HETATM 9 C UNK 0 0.911 1.399 3.414 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.018 1.558 2.183 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.443 3.033 2.094 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.271 0.647 2.292 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.684 -0.117 0.999 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.946 -0.980 1.298 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.746 -2.078 2.337 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.948 0.858 -0.172 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.055 0.145 -1.538 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.103 1.131 -2.718 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.296 2.077 -2.672 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.941 -0.920 -1.688 0.00 0.00 C+0 HETATM 21 C UNK 0 0.488 -0.404 -1.891 0.00 0.00 C+0 HETATM 22 C UNK 0 0.871 -0.314 -3.340 0.00 0.00 C+0 HETATM 23 O UNK 0 0.176 -0.548 -4.313 0.00 0.00 O+0 HETATM 24 O UNK 0 2.151 0.079 -3.492 0.00 0.00 O+0 HETATM 25 O UNK 0 -0.988 -1.762 -0.519 0.00 0.00 O+0 HETATM 26 O UNK 0 -0.568 -0.945 0.623 0.00 0.00 O+0 HETATM 27 H UNK 0 2.343 -2.248 4.905 0.00 0.00 H+0 HETATM 28 H UNK 0 3.894 -1.558 4.381 0.00 0.00 H+0 HETATM 29 H UNK 0 3.429 -1.496 6.084 0.00 0.00 H+0 HETATM 30 H UNK 0 3.100 0.724 5.005 0.00 0.00 H+0 HETATM 31 H UNK 0 1.605 0.041 5.635 0.00 0.00 H+0 HETATM 32 H UNK 0 0.992 -0.769 3.356 0.00 0.00 H+0 HETATM 33 H UNK 0 3.487 0.795 2.371 0.00 0.00 H+0 HETATM 34 H UNK 0 2.039 -1.742 1.390 0.00 0.00 H+0 HETATM 35 H UNK 0 4.785 -2.684 -0.390 0.00 0.00 H+0 HETATM 36 H UNK 0 3.010 -2.757 -0.437 0.00 0.00 H+0 HETATM 37 H UNK 0 3.868 -1.724 -1.593 0.00 0.00 H+0 HETATM 38 H UNK 0 1.630 2.229 3.434 0.00 0.00 H+0 HETATM 39 H UNK 0 0.303 1.503 4.324 0.00 0.00 H+0 HETATM 40 H UNK 0 0.552 1.319 1.280 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.942 3.357 3.014 0.00 0.00 H+0 HETATM 42 H UNK 0 0.430 3.676 1.941 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.131 3.209 1.263 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.075 -0.097 3.070 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.127 1.235 2.649 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.293 -1.477 0.385 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.768 -0.328 1.621 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.643 -2.704 2.392 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.580 -1.665 3.336 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.902 -2.725 2.082 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.852 1.443 0.033 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.122 1.570 -0.259 0.00 0.00 H+0 HETATM 53 H UNK 0 -3.010 -0.398 -1.534 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.185 1.729 -2.758 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.160 0.564 -3.654 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.235 1.522 -2.590 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.226 2.771 -1.829 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.335 2.675 -3.588 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.218 -1.578 -2.519 0.00 0.00 H+0 HETATM 60 H UNK 0 0.629 0.578 -1.430 0.00 0.00 H+0 HETATM 61 H UNK 0 1.193 -1.100 -1.424 0.00 0.00 H+0 HETATM 62 H UNK 0 2.291 0.109 -4.462 0.00 0.00 H+0 CONECT 1 2 27 28 29 CONECT 2 3 1 30 31 CONECT 3 4 2 9 32 CONECT 4 5 3 33 CONECT 5 4 6 34 CONECT 6 8 5 7 CONECT 7 6 35 36 37 CONECT 8 6 CONECT 9 10 3 38 39 CONECT 10 11 9 12 40 CONECT 11 10 41 42 43 CONECT 12 10 13 44 45 CONECT 13 16 12 26 14 CONECT 14 13 15 46 47 CONECT 15 14 48 49 50 CONECT 16 13 17 51 52 CONECT 17 18 16 20 53 CONECT 18 17 19 54 55 CONECT 19 18 56 57 58 CONECT 20 25 17 21 59 CONECT 21 20 22 60 61 CONECT 22 21 24 23 CONECT 23 22 CONECT 24 22 62 CONECT 25 26 20 CONECT 26 13 25 CONECT 27 1 CONECT 28 1 CONECT 29 1 CONECT 30 2 CONECT 31 2 CONECT 32 3 CONECT 33 4 CONECT 34 5 CONECT 35 7 CONECT 36 7 CONECT 37 7 CONECT 38 9 CONECT 39 9 CONECT 40 10 CONECT 41 11 CONECT 42 11 CONECT 43 11 CONECT 44 12 CONECT 45 12 CONECT 46 14 CONECT 47 14 CONECT 48 15 CONECT 49 15 CONECT 50 15 CONECT 51 16 CONECT 52 16 CONECT 53 17 CONECT 54 18 CONECT 55 18 CONECT 56 19 CONECT 57 19 CONECT 58 19 CONECT 59 20 CONECT 60 21 CONECT 61 21 CONECT 62 24 MASTER 0 0 0 0 0 0 0 0 62 0 124 0 END SMILES for NP0035277 (11,12-didehydro-13-oxo-plakortide Q)[H]OC(=O)C([H])([H])[C@@]1([H])OO[C@@](C([H])([H])C([H])([H])[H])(C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C(\[H])=C(/[H])C(=O)C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])C([H])([H])[H] INCHI for NP0035277 (11,12-didehydro-13-oxo-plakortide Q)InChI=1S/C21H36O5/c1-6-17(10-9-16(5)22)11-15(4)13-21(8-3)14-18(7-2)19(25-26-21)12-20(23)24/h9-10,15,17-19H,6-8,11-14H2,1-5H3,(H,23,24)/b10-9+/t15-,17+,18+,19+,21-/m0/s1 3D Structure for NP0035277 (11,12-didehydro-13-oxo-plakortide Q) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C21H36O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 368.5140 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 368.25627 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(3R,4R,6S)-4,6-diethyl-6-[(2S,4S,5E)-4-ethyl-2-methyl-7-oxooct-5-en-1-yl]-1,2-dioxan-3-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(3R,4R,6S)-4,6-diethyl-6-[(2S,4S,5E)-4-ethyl-2-methyl-7-oxooct-5-en-1-yl]-1,2-dioxan-3-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)C([H])([H])[C@@]1([H])OO[C@@](C([H])([H])C([H])([H])[H])(C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C(\[H])=C(/[H])C(=O)C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C21H36O5/c1-6-17(10-9-16(5)22)11-15(4)13-21(8-3)14-18(7-2)19(25-26-21)12-20(23)24/h9-10,15,17-19H,6-8,11-14H2,1-5H3,(H,23,24)/b10-9+/t15-,17+,18+,19+,21-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | HFHDSLLYEQXICI-ZNHCAASOSA-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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