Showing NP-Card for Neoprzewaquinone A (NP0139169)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 19:42:16 UTC | |||||||||||||||
Updated at | 2022-06-29 19:42:16 UTC | |||||||||||||||
NP-MRD ID | NP0139169 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Neoprzewaquinone A | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0139169 (Neoprzewaquinone A)Mrv1652306292221422D 42 48 0 0 0 0 999 V2000 6.0400 -1.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4371 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2384 -2.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0305 -2.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6012 -3.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7975 -3.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5669 -4.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1376 -5.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9389 -5.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1695 -4.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5988 -3.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8294 -2.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2587 -2.2882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6307 -2.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8613 -1.8955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2014 -3.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9708 -4.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6529 -4.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3050 -4.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0260 -3.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4901 -2.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9711 -5.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3682 -5.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1698 -5.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3777 -5.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8070 -4.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6107 -3.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8413 -3.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2706 -2.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4693 -2.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2387 -3.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8094 -4.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5788 -4.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1495 -5.3881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7775 -4.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5469 -5.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2068 -4.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4374 -3.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7553 -3.1367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1032 -3.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3822 -4.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9181 -5.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 4 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 10 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 7 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 2 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 31 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 37 41 1 0 0 0 0 41 42 1 0 0 0 0 M END 3D MOL for NP0139169 (Neoprzewaquinone A)RDKit 3D 70 76 0 0 0 0 0 0 0 0999 V2000 -0.7821 -2.6311 2.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0651 -2.4119 0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0308 -2.8836 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -2.1915 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0304 -1.4178 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 -0.1391 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0805 0.6948 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 1.7897 1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1110 2.0789 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6643 1.2383 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9353 0.1353 -0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6218 -0.6489 -1.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1344 -1.6481 -2.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -0.3062 -2.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5514 -1.0018 -2.8733 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6677 0.8511 -1.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9023 1.4380 -1.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9448 0.9710 -2.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9444 2.5239 -0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8223 2.5601 -0.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0040 1.5837 -0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7203 0.6403 1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 0.6478 2.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4381 0.6718 0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6967 0.7794 -0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5813 -0.2798 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6329 -0.8014 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3374 -1.7958 0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3898 -2.2547 1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6695 -1.7818 1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9680 -0.7991 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9292 -0.3026 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2571 0.7552 -1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3979 1.2594 -2.1563 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6413 1.2628 -1.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8630 2.1700 -2.3121 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6333 0.6869 -0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9930 0.9430 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7801 1.9368 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4415 0.0899 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4311 -0.6261 0.9322 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3404 -0.3085 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1464 -3.0916 2.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4869 -2.3426 2.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1046 -4.0125 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1014 -2.9859 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 -1.6634 1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9712 -3.0603 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8089 -2.1578 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3313 -1.1692 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4595 2.4903 2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6780 2.9315 1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8837 1.4784 -2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0223 -0.1303 -2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6216 1.2705 -3.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7770 3.2442 -0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4184 1.3036 3.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3312 1.1382 3.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6037 -0.3463 3.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3837 0.6071 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2011 0.8621 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1603 1.8180 -0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9197 0.1053 -2.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9390 -1.1568 -1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2697 -3.0410 2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4564 -2.2012 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8286 1.5659 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3504 2.1802 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8053 2.8981 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4406 -0.0126 0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 18 17 1 0 17 19 2 0 19 20 1 0 20 21 1 0 21 16 2 0 16 14 1 0 14 15 2 0 14 12 1 0 12 13 2 0 12 11 1 0 11 10 2 0 10 9 1 0 9 8 2 0 8 7 1 0 7 6 2 0 6 5 1 0 5 4 1 0 4 3 1 0 3 2 1 0 2 1 2 3 2 28 1 0 28 27 2 0 27 26 1 0 26 25 1 0 25 24 1 0 24 22 2 0 22 23 1 0 27 32 1 0 32 31 2 0 31 30 1 0 30 29 2 0 31 42 1 0 42 37 2 0 37 38 1 0 38 39 1 0 38 40 2 0 40 41 1 0 37 35 1 0 35 36 2 0 35 33 1 0 33 34 2 0 16 17 1 0 6 11 1 0 29 28 1 0 41 42 1 0 10 21 1 0 22 7 1 0 33 32 1 0 18 53 1 0 18 54 1 0 18 55 1 0 19 56 1 0 9 52 1 0 8 51 1 0 5 49 1 0 5 50 1 0 4 47 1 0 4 48 1 0 3 45 1 0 3 46 1 0 1 43 1 0 1 44 1 0 26 63 1 0 26 64 1 0 25 61 1 0 25 62 1 0 24 60 1 0 23 57 1 0 23 58 1 0 23 59 1 0 30 66 1 0 29 65 1 0 39 67 1 0 39 68 1 0 39 69 1 0 40 70 1 0 M END 3D SDF for NP0139169 (Neoprzewaquinone A)Mrv1652306292221422D 42 48 0 0 0 0 999 V2000 6.0400 -1.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4371 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2384 -2.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0305 -2.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6012 -3.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7975 -3.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5669 -4.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1376 -5.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9389 -5.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1695 -4.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5988 -3.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8294 -2.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2587 -2.2882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6307 -2.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8613 -1.8955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2014 -3.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9708 -4.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6529 -4.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3050 -4.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0260 -3.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4901 -2.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9711 -5.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3682 -5.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1698 -5.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3777 -5.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8070 -4.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6107 -3.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8413 -3.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2706 -2.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4693 -2.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2387 -3.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8094 -4.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5788 -4.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1495 -5.3881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7775 -4.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5469 -5.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2068 -4.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4374 -3.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7553 -3.1367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1032 -3.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3822 -4.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9181 -5.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 4 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 10 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 7 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 2 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 31 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 37 41 1 0 0 0 0 41 42 1 0 0 0 0 M END > <DATABASE_ID> NP0139169 > <DATABASE_NAME> NP-MRD > <SMILES> CC1=COC2=C1C(=O)C(=O)C1=C2C=CC2=C1CCCC(=C)C1=C(CCC=C2C)C2=C(C=C1)C1=C(C(C)=CO1)C(=O)C2=O > <INCHI_IDENTIFIER> InChI=1S/C36H28O6/c1-17-7-5-9-24-22(12-14-26-30(24)34(40)32(38)28-20(4)16-42-36(26)28)18(2)8-6-10-23-21(17)11-13-25-29(23)33(39)31(37)27-19(3)15-41-35(25)27/h8,11-16H,1,5-7,9-10H2,2-4H3 > <INCHI_KEY> SXQCYGZVSVUMEL-UHFFFAOYSA-N > <FORMULA> C36H28O6 > <MOLECULAR_WEIGHT> 556.614 > <EXACT_MASS> 556.188588622 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 70 > <JCHEM_AVERAGE_POLARIZABILITY> 60.89326584196898 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2,11,28-trimethyl-19-methylidene-13,30-dioxaheptacyclo[21.11.0.0^{6,18}.0^{7,15}.0^{10,14}.0^{24,32}.0^{27,31}]tetratriaconta-1(23),2,6(18),7(15),10(14),11,16,24(32),27(31),28,33-undecaene-8,9,25,26-tetrone > <ALOGPS_LOGP> 5.87 > <JCHEM_LOGP> 7.987536195 > <ALOGPS_LOGS> -5.20 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -2.654663676016315 > <JCHEM_POLAR_SURFACE_AREA> 94.55999999999999 > <JCHEM_REFRACTIVITY> 161.85530000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.51e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> 2,11,28-trimethyl-19-methylidene-13,30-dioxaheptacyclo[21.11.0.0^{6,18}.0^{7,15}.0^{10,14}.0^{24,32}.0^{27,31}]tetratriaconta-1(23),2,6(18),7(15),10(14),11,16,24(32),27(31),28,33-undecaene-8,9,25,26-tetrone > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0139169 (Neoprzewaquinone A)HEADER PROTEIN 29-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-JUN-22 0 HETATM 1 C UNK 0 11.275 -3.207 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 12.016 -4.557 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 13.512 -4.190 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 14.990 -4.621 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 16.055 -5.733 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 16.422 -7.228 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 15.992 -8.707 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 17.057 -9.819 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 18.553 -9.453 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 18.983 -7.974 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 17.918 -6.862 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 18.348 -5.383 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 17.283 -4.271 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 19.844 -5.017 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 20.274 -3.538 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 20.909 -6.129 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 20.479 -7.608 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 21.752 -8.474 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 22.969 -7.531 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 22.449 -6.081 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 23.315 -4.808 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 14.879 -9.772 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 15.621 -11.122 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 13.384 -10.139 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 11.905 -9.708 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 10.840 -8.596 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 10.473 -7.101 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 10.904 -5.622 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 9.838 -4.510 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 8.343 -4.876 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 7.912 -6.355 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 8.978 -7.467 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 8.547 -8.946 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 9.612 -10.058 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 7.051 -9.312 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 6.621 -10.791 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 5.986 -8.200 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 6.416 -6.721 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 5.143 -5.855 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 3.926 -6.798 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 4.447 -8.248 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 3.580 -9.521 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 28 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 11 CONECT 7 6 8 22 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 17 CONECT 11 10 6 12 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 16 CONECT 15 14 CONECT 16 14 17 20 CONECT 17 16 10 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 16 21 CONECT 21 20 CONECT 22 7 23 24 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 32 CONECT 28 27 2 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 38 CONECT 32 31 27 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 37 CONECT 36 35 CONECT 37 35 38 41 CONECT 38 37 31 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 37 42 CONECT 42 41 MASTER 0 0 0 0 0 0 0 0 42 0 96 0 END SMILES for NP0139169 (Neoprzewaquinone A)CC1=COC2=C1C(=O)C(=O)C1=C2C=CC2=C1CCCC(=C)C1=C(CCC=C2C)C2=C(C=C1)C1=C(C(C)=CO1)C(=O)C2=O INCHI for NP0139169 (Neoprzewaquinone A)InChI=1S/C36H28O6/c1-17-7-5-9-24-22(12-14-26-30(24)34(40)32(38)28-20(4)16-42-36(26)28)18(2)8-6-10-23-21(17)11-13-25-29(23)33(39)31(37)27-19(3)15-41-35(25)27/h8,11-16H,1,5-7,9-10H2,2-4H3 3D Structure for NP0139169 (Neoprzewaquinone A) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C36H28O6 | |||||||||||||||
Average Mass | 556.6140 Da | |||||||||||||||
Monoisotopic Mass | 556.18859 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | CC1=COC2=C1C(=O)C(=O)C1=C2C=CC2=C1CCCC(=C)C1=C(CCC=C2C)C2=C(C=C1)C1=C(C(C)=CO1)C(=O)C2=O | |||||||||||||||
InChI Identifier | InChI=1S/C36H28O6/c1-17-7-5-9-24-22(12-14-26-30(24)34(40)32(38)28-20(4)16-42-36(26)28)18(2)8-6-10-23-21(17)11-13-25-29(23)33(39)31(37)27-19(3)15-41-35(25)27/h8,11-16H,1,5-7,9-10H2,2-4H3 | |||||||||||||||
InChI Key | SXQCYGZVSVUMEL-UHFFFAOYSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
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Species of Origin | Not Available | |||||||||||||||
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Classification | Not classified | |||||||||||||||
Physical Properties | ||||||||||||||||
State | Not Available | |||||||||||||||
Experimental Properties |
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External Links | ||||||||||||||||
External Links | Not Available | |||||||||||||||
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General References | Not Available |