Showing NP-Card for Dicadalenol (NP0025783)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:48:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025783 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Dicadalenol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Dicadalenol is found in Heterotheca inuloides. It was first documented in 2001 (Delgado, G., et al.). Based on a literature review very few articles have been published on dicadalenol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025783 (Dicadalenol)Mrv1652306192119483D 69 73 0 0 0 0 999 V2000 -3.8950 3.1956 4.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8037 2.6066 3.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9916 1.3819 2.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9801 0.7944 2.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 1.4870 1.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5761 2.7159 2.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5814 3.2562 3.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3850 4.4449 3.9866 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3240 0.9801 0.9405 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6092 1.2567 1.5312 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2256 1.7252 -0.4031 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9340 1.0545 -1.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3719 -0.2688 -1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1043 -0.9267 -2.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -2.3369 -2.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4032 -0.2489 -3.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 1.0694 -3.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 1.7020 -5.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2490 1.0291 -6.0797 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1533 1.9905 -6.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 0.1907 -7.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 2.9705 -5.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0145 3.6255 -4.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6646 3.0451 -3.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2832 3.8832 -2.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1684 1.7453 -2.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 -1.0018 -0.2315 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2088 -0.5233 0.7218 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2044 -0.9563 0.3366 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2603 -0.5584 1.3866 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5728 -1.6787 2.4344 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3637 -2.1451 3.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2564 -2.8897 1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1730 4.1861 3.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5644 3.2805 5.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7951 2.5722 4.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9498 0.8753 2.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 3.2455 2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 4.7169 3.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2692 0.8015 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8294 1.8274 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6716 2.7125 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 -2.3792 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 -3.0036 -1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1009 -2.7198 -3.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9776 -0.8050 -4.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 0.3733 -5.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5895 2.6089 -7.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7072 2.6531 -6.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8858 1.4241 -7.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8154 -0.5604 -6.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7183 0.8172 -7.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0549 -0.3370 -7.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0578 3.4685 -6.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6345 4.6075 -4.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1726 3.3124 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2201 4.2974 -1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6602 4.7433 -2.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 -1.0255 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4756 -0.4949 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2189 -2.0308 0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1911 -0.4096 0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2981 -1.2843 3.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6838 -2.8160 4.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 -1.3021 3.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6512 -2.7011 2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6010 -3.5903 2.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5823 -3.4389 1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1321 -2.5797 1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 26 17 2 0 0 0 0 4 5 1 0 0 0 0 9 5 1 0 0 0 0 9 28 1 0 0 0 0 4 30 1 0 0 0 0 30 29 1 0 0 0 0 26 24 1 0 0 0 0 17 18 1 0 0 0 0 18 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 29 28 1 0 0 0 0 7 8 1 0 0 0 0 4 3 2 0 0 0 0 2 1 1 0 0 0 0 5 6 2 0 0 0 0 30 31 1 0 0 0 0 6 7 1 0 0 0 0 31 32 1 0 0 0 0 7 2 2 0 0 0 0 31 33 1 0 0 0 0 2 3 1 0 0 0 0 28 59 1 1 0 0 0 12 13 2 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 18 19 1 0 0 0 0 28 27 1 0 0 0 0 19 20 1 0 0 0 0 27 13 1 0 0 0 0 19 21 1 0 0 0 0 12 11 1 0 0 0 0 14 15 1 0 0 0 0 12 26 1 0 0 0 0 24 25 1 0 0 0 0 30 62 1 6 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 6 38 1 0 0 0 0 3 37 1 0 0 0 0 16 46 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 8 39 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 31 63 1 1 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 10 40 1 0 0 0 0 19 47 1 1 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 M END 3D MOL for NP0025783 (Dicadalenol)RDKit 3D 69 73 0 0 0 0 0 0 0 0999 V2000 -3.8950 3.1956 4.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8037 2.6066 3.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9916 1.3819 2.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9801 0.7944 2.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 1.4870 1.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5761 2.7159 2.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5814 3.2562 3.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3850 4.4449 3.9866 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3240 0.9801 0.9405 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6092 1.2567 1.5312 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2256 1.7252 -0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9340 1.0545 -1.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3719 -0.2688 -1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1043 -0.9267 -2.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -2.3369 -2.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4032 -0.2489 -3.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 1.0694 -3.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 1.7020 -5.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2490 1.0291 -6.0797 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1533 1.9905 -6.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 0.1907 -7.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 2.9705 -5.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0145 3.6255 -4.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6646 3.0451 -3.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2832 3.8832 -2.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1684 1.7453 -2.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 -1.0018 -0.2315 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2088 -0.5233 0.7218 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2044 -0.9563 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2603 -0.5584 1.3866 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5728 -1.6787 2.4344 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3637 -2.1451 3.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2564 -2.8897 1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1730 4.1861 3.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5644 3.2805 5.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7951 2.5722 4.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9498 0.8753 2.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 3.2455 2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 4.7169 3.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2692 0.8015 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8294 1.8274 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6716 2.7125 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 -2.3792 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 -3.0036 -1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1009 -2.7198 -3.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9776 -0.8050 -4.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 0.3733 -5.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5895 2.6089 -7.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7072 2.6531 -6.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8858 1.4241 -7.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8154 -0.5604 -6.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7183 0.8172 -7.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0549 -0.3370 -7.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0578 3.4685 -6.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6345 4.6075 -4.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1726 3.3124 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2201 4.2974 -1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6602 4.7433 -2.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 -1.0255 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4756 -0.4949 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2189 -2.0308 0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1911 -0.4096 0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2981 -1.2843 3.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6838 -2.8160 4.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 -1.3021 3.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6512 -2.7011 2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6010 -3.5903 2.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5823 -3.4389 1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1321 -2.5797 1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 13 14 1 0 14 16 2 0 16 17 1 0 26 17 2 0 4 5 1 0 9 5 1 0 9 28 1 0 4 30 1 0 30 29 1 0 26 24 1 0 17 18 1 0 18 22 2 0 22 23 1 0 23 24 2 0 29 28 1 0 7 8 1 0 4 3 2 0 2 1 1 0 5 6 2 0 30 31 1 0 6 7 1 0 31 32 1 0 7 2 2 0 31 33 1 0 2 3 1 0 28 59 1 1 12 13 2 0 9 10 1 1 9 11 1 0 18 19 1 0 28 27 1 0 19 20 1 0 27 13 1 0 19 21 1 0 12 11 1 0 14 15 1 0 12 26 1 0 24 25 1 0 30 62 1 6 29 60 1 0 29 61 1 0 11 41 1 0 11 42 1 0 6 38 1 0 3 37 1 0 16 46 1 0 22 54 1 0 23 55 1 0 8 39 1 0 1 34 1 0 1 35 1 0 1 36 1 0 31 63 1 1 32 64 1 0 32 65 1 0 32 66 1 0 33 67 1 0 33 68 1 0 33 69 1 0 10 40 1 0 19 47 1 1 20 48 1 0 20 49 1 0 20 50 1 0 21 51 1 0 21 52 1 0 21 53 1 0 15 43 1 0 15 44 1 0 15 45 1 0 25 56 1 0 25 57 1 0 25 58 1 0 M END 3D SDF for NP0025783 (Dicadalenol)Mrv1652306192119483D 69 73 0 0 0 0 999 V2000 -3.8950 3.1956 4.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8037 2.6066 3.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9916 1.3819 2.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9801 0.7944 2.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 1.4870 1.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5761 2.7159 2.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5814 3.2562 3.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3850 4.4449 3.9866 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3240 0.9801 0.9405 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6092 1.2567 1.5312 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2256 1.7252 -0.4031 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9340 1.0545 -1.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3719 -0.2688 -1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1043 -0.9267 -2.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -2.3369 -2.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4032 -0.2489 -3.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 1.0694 -3.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 1.7020 -5.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2490 1.0291 -6.0797 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1533 1.9905 -6.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 0.1907 -7.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 2.9705 -5.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0145 3.6255 -4.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6646 3.0451 -3.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2832 3.8832 -2.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1684 1.7453 -2.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 -1.0018 -0.2315 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2088 -0.5233 0.7218 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2044 -0.9563 0.3366 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2603 -0.5584 1.3866 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5728 -1.6787 2.4344 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3637 -2.1451 3.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2564 -2.8897 1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1730 4.1861 3.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5644 3.2805 5.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7951 2.5722 4.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9498 0.8753 2.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 3.2455 2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 4.7169 3.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2692 0.8015 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8294 1.8274 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6716 2.7125 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 -2.3792 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 -3.0036 -1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1009 -2.7198 -3.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9776 -0.8050 -4.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 0.3733 -5.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5895 2.6089 -7.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7072 2.6531 -6.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8858 1.4241 -7.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8154 -0.5604 -6.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7183 0.8172 -7.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0549 -0.3370 -7.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0578 3.4685 -6.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6345 4.6075 -4.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1726 3.3124 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2201 4.2974 -1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6602 4.7433 -2.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 -1.0255 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4756 -0.4949 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2189 -2.0308 0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1911 -0.4096 0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2981 -1.2843 3.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6838 -2.8160 4.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 -1.3021 3.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6512 -2.7011 2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6010 -3.5903 2.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5823 -3.4389 1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1321 -2.5797 1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 26 17 2 0 0 0 0 4 5 1 0 0 0 0 9 5 1 0 0 0 0 9 28 1 0 0 0 0 4 30 1 0 0 0 0 30 29 1 0 0 0 0 26 24 1 0 0 0 0 17 18 1 0 0 0 0 18 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 29 28 1 0 0 0 0 7 8 1 0 0 0 0 4 3 2 0 0 0 0 2 1 1 0 0 0 0 5 6 2 0 0 0 0 30 31 1 0 0 0 0 6 7 1 0 0 0 0 31 32 1 0 0 0 0 7 2 2 0 0 0 0 31 33 1 0 0 0 0 2 3 1 0 0 0 0 28 59 1 1 0 0 0 12 13 2 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 18 19 1 0 0 0 0 28 27 1 0 0 0 0 19 20 1 0 0 0 0 27 13 1 0 0 0 0 19 21 1 0 0 0 0 12 11 1 0 0 0 0 14 15 1 0 0 0 0 12 26 1 0 0 0 0 24 25 1 0 0 0 0 30 62 1 6 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 6 38 1 0 0 0 0 3 37 1 0 0 0 0 16 46 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 8 39 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 31 63 1 1 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 10 40 1 0 0 0 0 19 47 1 1 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 M END > <DATABASE_ID> NP0025783 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C(C([H])=C2C(=C1[H])[C@]1(O[H])C([H])([H])C3=C(O[C@]1([H])C([H])([H])[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=C([H])C1=C3C(=C([H])C([H])=C1C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H36O3/c1-15(2)20-9-8-17(5)28-23(20)11-19(7)29-24(28)14-30(32)25-13-26(31)18(6)10-22(25)21(16(3)4)12-27(30)33-29/h8-11,13,15-16,21,27,31-32H,12,14H2,1-7H3/t21-,27+,30+/m0/s1 > <INCHI_KEY> DDVIVMMKNAZNJE-FXBCZQQTSA-N > <FORMULA> C30H36O3 > <MOLECULAR_WEIGHT> 444.615 > <EXACT_MASS> 444.266445019 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 69 > <JCHEM_AVERAGE_POLARIZABILITY> 53.443837763190125 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,14R,16S)-5,11,19-trimethyl-8,16-bis(propan-2-yl)-13-oxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-3(12),4(9),5,7,10,17,19,21-octaene-1,20-diol > <ALOGPS_LOGP> 6.71 > <JCHEM_LOGP> 7.907385798333336 > <ALOGPS_LOGS> -6.73 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.060694480523956 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.949275193889468 > <JCHEM_PKA_STRONGEST_BASIC> -3.701244031800056 > <JCHEM_POLAR_SURFACE_AREA> 49.69 > <JCHEM_REFRACTIVITY> 135.32 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.33e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,14R,16S)-8,16-diisopropyl-5,11,19-trimethyl-13-oxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-3(12),4(9),5,7,10,17,19,21-octaene-1,20-diol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025783 (Dicadalenol)RDKit 3D 69 73 0 0 0 0 0 0 0 0999 V2000 -3.8950 3.1956 4.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8037 2.6066 3.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9916 1.3819 2.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9801 0.7944 2.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 1.4870 1.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5761 2.7159 2.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5814 3.2562 3.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3850 4.4449 3.9866 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3240 0.9801 0.9405 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6092 1.2567 1.5312 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2256 1.7252 -0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9340 1.0545 -1.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3719 -0.2688 -1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1043 -0.9267 -2.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -2.3369 -2.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4032 -0.2489 -3.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 1.0694 -3.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 1.7020 -5.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2490 1.0291 -6.0797 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1533 1.9905 -6.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 0.1907 -7.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 2.9705 -5.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0145 3.6255 -4.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6646 3.0451 -3.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2832 3.8832 -2.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1684 1.7453 -2.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 -1.0018 -0.2315 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2088 -0.5233 0.7218 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2044 -0.9563 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2603 -0.5584 1.3866 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5728 -1.6787 2.4344 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3637 -2.1451 3.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2564 -2.8897 1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1730 4.1861 3.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5644 3.2805 5.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7951 2.5722 4.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9498 0.8753 2.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 3.2455 2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 4.7169 3.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2692 0.8015 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8294 1.8274 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6716 2.7125 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 -2.3792 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 -3.0036 -1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1009 -2.7198 -3.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9776 -0.8050 -4.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 0.3733 -5.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5895 2.6089 -7.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7072 2.6531 -6.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8858 1.4241 -7.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8154 -0.5604 -6.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7183 0.8172 -7.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0549 -0.3370 -7.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0578 3.4685 -6.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6345 4.6075 -4.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1726 3.3124 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2201 4.2974 -1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6602 4.7433 -2.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 -1.0255 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4756 -0.4949 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2189 -2.0308 0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1911 -0.4096 0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2981 -1.2843 3.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6838 -2.8160 4.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 -1.3021 3.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6512 -2.7011 2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6010 -3.5903 2.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5823 -3.4389 1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1321 -2.5797 1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 13 14 1 0 14 16 2 0 16 17 1 0 26 17 2 0 4 5 1 0 9 5 1 0 9 28 1 0 4 30 1 0 30 29 1 0 26 24 1 0 17 18 1 0 18 22 2 0 22 23 1 0 23 24 2 0 29 28 1 0 7 8 1 0 4 3 2 0 2 1 1 0 5 6 2 0 30 31 1 0 6 7 1 0 31 32 1 0 7 2 2 0 31 33 1 0 2 3 1 0 28 59 1 1 12 13 2 0 9 10 1 1 9 11 1 0 18 19 1 0 28 27 1 0 19 20 1 0 27 13 1 0 19 21 1 0 12 11 1 0 14 15 1 0 12 26 1 0 24 25 1 0 30 62 1 6 29 60 1 0 29 61 1 0 11 41 1 0 11 42 1 0 6 38 1 0 3 37 1 0 16 46 1 0 22 54 1 0 23 55 1 0 8 39 1 0 1 34 1 0 1 35 1 0 1 36 1 0 31 63 1 1 32 64 1 0 32 65 1 0 32 66 1 0 33 67 1 0 33 68 1 0 33 69 1 0 10 40 1 0 19 47 1 1 20 48 1 0 20 49 1 0 20 50 1 0 21 51 1 0 21 52 1 0 21 53 1 0 15 43 1 0 15 44 1 0 15 45 1 0 25 56 1 0 25 57 1 0 25 58 1 0 M END PDB for NP0025783 (Dicadalenol)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -3.895 3.196 4.333 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.804 2.607 3.488 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.992 1.382 2.834 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.980 0.794 2.044 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.761 1.487 1.881 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.576 2.716 2.545 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.581 3.256 3.342 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.385 4.445 3.987 0.00 0.00 O+0 HETATM 9 C UNK 0 0.324 0.980 0.941 0.00 0.00 C+0 HETATM 10 O UNK 0 1.609 1.257 1.531 0.00 0.00 O+0 HETATM 11 C UNK 0 0.226 1.725 -0.403 0.00 0.00 C+0 HETATM 12 C UNK 0 0.934 1.054 -1.563 0.00 0.00 C+0 HETATM 13 C UNK 0 1.372 -0.269 -1.368 0.00 0.00 C+0 HETATM 14 C UNK 0 2.104 -0.927 -2.348 0.00 0.00 C+0 HETATM 15 C UNK 0 2.588 -2.337 -2.147 0.00 0.00 C+0 HETATM 16 C UNK 0 2.403 -0.249 -3.529 0.00 0.00 C+0 HETATM 17 C UNK 0 1.977 1.069 -3.803 0.00 0.00 C+0 HETATM 18 C UNK 0 2.342 1.702 -5.038 0.00 0.00 C+0 HETATM 19 C UNK 0 3.249 1.029 -6.080 0.00 0.00 C+0 HETATM 20 C UNK 0 4.153 1.990 -6.869 0.00 0.00 C+0 HETATM 21 C UNK 0 2.411 0.191 -7.050 0.00 0.00 C+0 HETATM 22 C UNK 0 1.836 2.970 -5.331 0.00 0.00 C+0 HETATM 23 C UNK 0 1.014 3.626 -4.435 0.00 0.00 C+0 HETATM 24 C UNK 0 0.665 3.045 -3.204 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.283 3.883 -2.378 0.00 0.00 C+0 HETATM 26 C UNK 0 1.168 1.745 -2.825 0.00 0.00 C+0 HETATM 27 O UNK 0 1.162 -1.002 -0.232 0.00 0.00 O+0 HETATM 28 C UNK 0 0.209 -0.523 0.722 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.204 -0.956 0.337 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.260 -0.558 1.387 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.573 -1.679 2.434 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.364 -2.145 3.246 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.256 -2.890 1.785 0.00 0.00 C+0 HETATM 34 H UNK 0 -4.173 4.186 3.959 0.00 0.00 H+0 HETATM 35 H UNK 0 -3.564 3.281 5.374 0.00 0.00 H+0 HETATM 36 H UNK 0 -4.795 2.572 4.320 0.00 0.00 H+0 HETATM 37 H UNK 0 -3.950 0.875 2.940 0.00 0.00 H+0 HETATM 38 H UNK 0 0.366 3.245 2.423 0.00 0.00 H+0 HETATM 39 H UNK 0 -0.462 4.717 3.852 0.00 0.00 H+0 HETATM 40 H UNK 0 2.269 0.802 0.975 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.829 1.827 -0.678 0.00 0.00 H+0 HETATM 42 H UNK 0 0.672 2.712 -0.252 0.00 0.00 H+0 HETATM 43 H UNK 0 3.294 -2.379 -1.311 0.00 0.00 H+0 HETATM 44 H UNK 0 1.743 -3.004 -1.945 0.00 0.00 H+0 HETATM 45 H UNK 0 3.101 -2.720 -3.036 0.00 0.00 H+0 HETATM 46 H UNK 0 2.978 -0.805 -4.265 0.00 0.00 H+0 HETATM 47 H UNK 0 3.957 0.373 -5.563 0.00 0.00 H+0 HETATM 48 H UNK 0 3.590 2.609 -7.575 0.00 0.00 H+0 HETATM 49 H UNK 0 4.707 2.653 -6.195 0.00 0.00 H+0 HETATM 50 H UNK 0 4.886 1.424 -7.455 0.00 0.00 H+0 HETATM 51 H UNK 0 1.815 -0.560 -6.520 0.00 0.00 H+0 HETATM 52 H UNK 0 1.718 0.817 -7.623 0.00 0.00 H+0 HETATM 53 H UNK 0 3.055 -0.337 -7.762 0.00 0.00 H+0 HETATM 54 H UNK 0 2.058 3.469 -6.270 0.00 0.00 H+0 HETATM 55 H UNK 0 0.635 4.607 -4.712 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.173 3.312 -2.104 0.00 0.00 H+0 HETATM 57 H UNK 0 0.220 4.297 -1.502 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.660 4.743 -2.946 0.00 0.00 H+0 HETATM 59 H UNK 0 0.493 -1.026 1.652 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.476 -0.495 -0.623 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.219 -2.031 0.126 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.191 -0.410 0.818 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.298 -1.284 3.157 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.684 -2.816 4.052 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.845 -1.302 3.712 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.651 -2.701 2.629 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.601 -3.590 2.554 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.582 -3.439 1.122 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.132 -2.580 1.206 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 1 7 3 CONECT 3 4 2 37 CONECT 4 5 30 3 CONECT 5 4 9 6 CONECT 6 5 7 38 CONECT 7 8 6 2 CONECT 8 7 39 CONECT 9 5 28 10 11 CONECT 10 9 40 CONECT 11 9 12 41 42 CONECT 12 13 11 26 CONECT 13 14 12 27 CONECT 14 13 16 15 CONECT 15 14 43 44 45 CONECT 16 14 17 46 CONECT 17 16 26 18 CONECT 18 17 22 19 CONECT 19 18 20 21 47 CONECT 20 19 48 49 50 CONECT 21 19 51 52 53 CONECT 22 18 23 54 CONECT 23 22 24 55 CONECT 24 26 23 25 CONECT 25 24 56 57 58 CONECT 26 17 24 12 CONECT 27 28 13 CONECT 28 9 29 59 27 CONECT 29 30 28 60 61 CONECT 30 4 29 31 62 CONECT 31 30 32 33 63 CONECT 32 31 64 65 66 CONECT 33 31 67 68 69 CONECT 34 1 CONECT 35 1 CONECT 36 1 CONECT 37 3 CONECT 38 6 CONECT 39 8 CONECT 40 10 CONECT 41 11 CONECT 42 11 CONECT 43 15 CONECT 44 15 CONECT 45 15 CONECT 46 16 CONECT 47 19 CONECT 48 20 CONECT 49 20 CONECT 50 20 CONECT 51 21 CONECT 52 21 CONECT 53 21 CONECT 54 22 CONECT 55 23 CONECT 56 25 CONECT 57 25 CONECT 58 25 CONECT 59 28 CONECT 60 29 CONECT 61 29 CONECT 62 30 CONECT 63 31 CONECT 64 32 CONECT 65 32 CONECT 66 32 CONECT 67 33 CONECT 68 33 CONECT 69 33 MASTER 0 0 0 0 0 0 0 0 69 0 146 0 END SMILES for NP0025783 (Dicadalenol)[H]OC1=C(C([H])=C2C(=C1[H])[C@]1(O[H])C([H])([H])C3=C(O[C@]1([H])C([H])([H])[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=C([H])C1=C3C(=C([H])C([H])=C1C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0025783 (Dicadalenol)InChI=1S/C30H36O3/c1-15(2)20-9-8-17(5)28-23(20)11-19(7)29-24(28)14-30(32)25-13-26(31)18(6)10-22(25)21(16(3)4)12-27(30)33-29/h8-11,13,15-16,21,27,31-32H,12,14H2,1-7H3/t21-,27+,30+/m0/s1 3D Structure for NP0025783 (Dicadalenol) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H36O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 444.6150 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 444.26645 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,14R,16S)-5,11,19-trimethyl-8,16-bis(propan-2-yl)-13-oxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-3(12),4(9),5,7,10,17,19,21-octaene-1,20-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,14R,16S)-8,16-diisopropyl-5,11,19-trimethyl-13-oxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-3(12),4(9),5,7,10,17,19,21-octaene-1,20-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C(C([H])=C2C(=C1[H])[C@]1(O[H])C([H])([H])C3=C(O[C@]1([H])C([H])([H])[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=C([H])C1=C3C(=C([H])C([H])=C1C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H36O3/c1-15(2)20-9-8-17(5)28-23(20)11-19(7)29-24(28)14-30(32)25-13-26(31)18(6)10-22(25)21(16(3)4)12-27(30)33-29/h8-11,13,15-16,21,27,31-32H,12,14H2,1-7H3/t21-,27+,30+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DDVIVMMKNAZNJE-FXBCZQQTSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8428389 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10252903 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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