Showing NP-Card for antcamphin E (NP0043072)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:34:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043072 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | antcamphin E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | antcamphin E is found in Antrodia camphorata. It was first documented in 2014 (Huang, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043072 (antcamphin E)Mrv1652306212102343D 77 80 0 0 0 0 999 V2000 -1.7402 7.0115 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1672 6.0598 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1819 4.6143 0.5750 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1702 4.1804 1.1583 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2173 2.7271 1.7018 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7046 2.5956 2.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0761 1.6617 0.6110 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8445 1.8165 -0.6285 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0438 0.4133 -1.2140 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0511 -0.4635 -0.4503 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1879 -1.9681 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -2.7116 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1758 -1.9781 1.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 -2.5921 2.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1208 -0.4597 1.7113 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0668 0.1496 0.9692 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3753 -0.1277 1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2387 -4.2574 0.6458 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2842 -4.6220 2.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6439 -4.8784 0.3977 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6586 -6.3948 0.2908 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6957 -6.8492 -0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0541 -7.6087 -1.6734 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7539 -6.3739 -0.6158 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6174 -6.8723 -1.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2946 -6.9902 0.5584 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7879 -4.8226 -0.4324 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6015 -4.0786 -1.7717 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8810 -2.5874 -1.6139 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2783 -2.3899 -1.4351 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4973 6.3182 -1.2489 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1996 7.7854 -1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 5.7434 -2.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 5.5290 -2.4036 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 5.4765 -3.4849 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 8.0554 0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2090 6.7690 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9655 4.4833 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4667 3.9693 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 4.8644 1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9565 4.3041 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2445 2.5813 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7542 2.5002 2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4379 1.7245 3.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6152 3.4666 3.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1090 1.8151 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8205 2.2397 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3844 2.4837 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 0.4034 -2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0807 0.0972 -1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9311 -0.2718 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0846 -0.2134 2.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0681 -0.0791 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5834 -1.1970 1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3183 0.2788 2.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 0.3235 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3591 -4.2517 2.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2828 -4.2012 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 -5.6985 2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0689 -4.4612 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3418 -4.6079 1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3957 -6.8756 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6656 -6.7332 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6351 -6.4726 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1983 -6.6100 -2.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7129 -7.9650 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 -7.9537 0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7978 -4.5805 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 -4.4613 -2.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4124 -4.2345 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5796 -2.0803 -2.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 -2.6868 -2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4601 5.7824 -1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3955 8.2520 -0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 7.8693 -2.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1193 8.3658 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 5.1405 -4.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 0 0 0 7 16 1 0 0 0 0 15 16 1 0 0 0 0 15 13 1 0 0 0 0 18 27 1 0 0 0 0 18 12 1 0 0 0 0 7 5 1 0 0 0 0 5 4 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 11 1 0 0 0 0 4 3 1 0 0 0 0 21 22 1 0 0 0 0 16 17 1 1 0 0 0 21 20 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 10 51 1 6 0 0 0 24 27 1 0 0 0 0 13 14 2 0 0 0 0 18 20 1 0 0 0 0 7 46 1 6 0 0 0 24 25 1 0 0 0 0 3 2 1 0 0 0 0 18 19 1 1 0 0 0 2 31 1 0 0 0 0 16 10 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 12 11 2 0 0 0 0 33 35 1 0 0 0 0 12 13 1 0 0 0 0 31 32 1 0 0 0 0 11 10 1 0 0 0 0 2 1 2 3 0 0 0 10 9 1 0 0 0 0 24 26 1 1 0 0 0 9 8 1 0 0 0 0 29 30 1 0 0 0 0 5 6 1 0 0 0 0 27 68 1 1 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 6 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 5 42 1 1 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 31 73 1 1 0 0 0 35 77 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 26 67 1 0 0 0 0 30 72 1 0 0 0 0 M END 3D MOL for NP0043072 (antcamphin E)RDKit 3D 77 80 0 0 0 0 0 0 0 0999 V2000 -1.7402 7.0115 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1672 6.0598 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1819 4.6143 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1702 4.1804 1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2173 2.7271 1.7018 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7046 2.5956 2.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0761 1.6617 0.6110 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8445 1.8165 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 0.4133 -1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 -0.4635 -0.4503 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1879 -1.9681 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -2.7116 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1758 -1.9781 1.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 -2.5921 2.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1208 -0.4597 1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0668 0.1496 0.9692 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3753 -0.1277 1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2387 -4.2574 0.6458 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2842 -4.6220 2.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6439 -4.8784 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 -6.3948 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6957 -6.8492 -0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0541 -7.6087 -1.6734 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7539 -6.3739 -0.6158 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6174 -6.8723 -1.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2946 -6.9902 0.5584 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7879 -4.8226 -0.4324 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6015 -4.0786 -1.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 -2.5874 -1.6139 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2783 -2.3899 -1.4351 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4973 6.3182 -1.2489 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1996 7.7854 -1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 5.7434 -2.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 5.5290 -2.4036 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 5.4765 -3.4849 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 8.0554 0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2090 6.7690 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9655 4.4833 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4667 3.9693 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 4.8644 1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9565 4.3041 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2445 2.5813 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7542 2.5002 2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4379 1.7245 3.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6152 3.4666 3.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1090 1.8151 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8205 2.2397 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3844 2.4837 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 0.4034 -2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0807 0.0972 -1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9311 -0.2718 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0846 -0.2134 2.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0681 -0.0791 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5834 -1.1970 1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3183 0.2788 2.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 0.3235 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3591 -4.2517 2.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2828 -4.2012 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 -5.6985 2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0689 -4.4612 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3418 -4.6079 1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3957 -6.8756 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6656 -6.7332 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6351 -6.4726 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1983 -6.6100 -2.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7129 -7.9650 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 -7.9537 0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7978 -4.5805 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 -4.4613 -2.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4124 -4.2345 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5796 -2.0803 -2.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 -2.6868 -2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4601 5.7824 -1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3955 8.2520 -0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 7.8693 -2.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1193 8.3658 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 5.1405 -4.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 7 16 1 0 15 16 1 0 15 13 1 0 18 27 1 0 18 12 1 0 7 5 1 0 5 4 1 0 27 28 1 0 28 29 1 0 29 11 1 0 4 3 1 0 21 22 1 0 16 17 1 1 21 20 1 0 22 23 2 0 22 24 1 0 10 51 1 6 24 27 1 0 13 14 2 0 18 20 1 0 7 46 1 6 24 25 1 0 3 2 1 0 18 19 1 1 2 31 1 0 16 10 1 0 31 33 1 0 33 34 2 0 12 11 2 0 33 35 1 0 12 13 1 0 31 32 1 0 11 10 1 0 2 1 2 3 10 9 1 0 24 26 1 1 9 8 1 0 29 30 1 0 5 6 1 0 27 68 1 1 28 69 1 0 28 70 1 0 29 71 1 6 21 62 1 0 21 63 1 0 20 60 1 0 20 61 1 0 25 64 1 0 25 65 1 0 25 66 1 0 19 57 1 0 19 58 1 0 19 59 1 0 9 49 1 0 9 50 1 0 8 47 1 0 8 48 1 0 15 52 1 0 15 53 1 0 5 42 1 1 4 40 1 0 4 41 1 0 3 38 1 0 3 39 1 0 6 43 1 0 6 44 1 0 6 45 1 0 17 54 1 0 17 55 1 0 17 56 1 0 31 73 1 1 35 77 1 0 32 74 1 0 32 75 1 0 32 76 1 0 1 36 1 0 1 37 1 0 26 67 1 0 30 72 1 0 M END 3D SDF for NP0043072 (antcamphin E)Mrv1652306212102343D 77 80 0 0 0 0 999 V2000 -1.7402 7.0115 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1672 6.0598 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1819 4.6143 0.5750 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1702 4.1804 1.1583 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2173 2.7271 1.7018 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7046 2.5956 2.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0761 1.6617 0.6110 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8445 1.8165 -0.6285 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0438 0.4133 -1.2140 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0511 -0.4635 -0.4503 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1879 -1.9681 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -2.7116 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1758 -1.9781 1.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 -2.5921 2.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1208 -0.4597 1.7113 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0668 0.1496 0.9692 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3753 -0.1277 1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2387 -4.2574 0.6458 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2842 -4.6220 2.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6439 -4.8784 0.3977 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6586 -6.3948 0.2908 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6957 -6.8492 -0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0541 -7.6087 -1.6734 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7539 -6.3739 -0.6158 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6174 -6.8723 -1.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2946 -6.9902 0.5584 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7879 -4.8226 -0.4324 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6015 -4.0786 -1.7717 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8810 -2.5874 -1.6139 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2783 -2.3899 -1.4351 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4973 6.3182 -1.2489 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1996 7.7854 -1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 5.7434 -2.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 5.5290 -2.4036 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 5.4765 -3.4849 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 8.0554 0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2090 6.7690 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9655 4.4833 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4667 3.9693 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 4.8644 1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9565 4.3041 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2445 2.5813 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7542 2.5002 2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4379 1.7245 3.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6152 3.4666 3.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1090 1.8151 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8205 2.2397 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3844 2.4837 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 0.4034 -2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0807 0.0972 -1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9311 -0.2718 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0846 -0.2134 2.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0681 -0.0791 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5834 -1.1970 1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3183 0.2788 2.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 0.3235 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3591 -4.2517 2.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2828 -4.2012 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 -5.6985 2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0689 -4.4612 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3418 -4.6079 1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3957 -6.8756 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6656 -6.7332 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6351 -6.4726 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1983 -6.6100 -2.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7129 -7.9650 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 -7.9537 0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7978 -4.5805 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 -4.4613 -2.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4124 -4.2345 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5796 -2.0803 -2.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 -2.6868 -2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4601 5.7824 -1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3955 8.2520 -0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 7.8693 -2.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1193 8.3658 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 5.1405 -4.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 0 0 0 7 16 1 0 0 0 0 15 16 1 0 0 0 0 15 13 1 0 0 0 0 18 27 1 0 0 0 0 18 12 1 0 0 0 0 7 5 1 0 0 0 0 5 4 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 11 1 0 0 0 0 4 3 1 0 0 0 0 21 22 1 0 0 0 0 16 17 1 1 0 0 0 21 20 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 10 51 1 6 0 0 0 24 27 1 0 0 0 0 13 14 2 0 0 0 0 18 20 1 0 0 0 0 7 46 1 6 0 0 0 24 25 1 0 0 0 0 3 2 1 0 0 0 0 18 19 1 1 0 0 0 2 31 1 0 0 0 0 16 10 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 12 11 2 0 0 0 0 33 35 1 0 0 0 0 12 13 1 0 0 0 0 31 32 1 0 0 0 0 11 10 1 0 0 0 0 2 1 2 3 0 0 0 10 9 1 0 0 0 0 24 26 1 1 0 0 0 9 8 1 0 0 0 0 29 30 1 0 0 0 0 5 6 1 0 0 0 0 27 68 1 1 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 6 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 5 42 1 1 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 31 73 1 1 0 0 0 35 77 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 26 67 1 0 0 0 0 30 72 1 0 0 0 0 M END > <DATABASE_ID> NP0043072 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C3=C(C(=O)C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@@](O[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]3([H])O[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C29H42O6/c1-15(17(3)26(33)34)7-8-16(2)18-9-10-19-24-20(30)13-22-27(4,12-11-23(32)29(22,6)35)25(24)21(31)14-28(18,19)5/h16-20,22,30,35H,1,7-14H2,2-6H3,(H,33,34)/t16-,17+,18-,19+,20+,22+,27+,28-,29-/m1/s1 > <INCHI_KEY> UPCGWWQEYSWYOT-BZTBEIGLSA-N > <FORMULA> C29H42O6 > <MOLECULAR_WEIGHT> 486.649 > <EXACT_MASS> 486.298139072 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 77 > <JCHEM_AVERAGE_POLARIZABILITY> 54.99607300239876 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,6R)-6-[(2S,6R,7S,9S,11R,14R,15R)-6,9-dihydroxy-2,6,15-trimethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoic acid > <ALOGPS_LOGP> 3.72 > <JCHEM_LOGP> 3.893389977000002 > <ALOGPS_LOGS> -4.57 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 13.007574133458657 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.84505356873457 > <JCHEM_PKA_STRONGEST_BASIC> -3.00382191726729 > <JCHEM_POLAR_SURFACE_AREA> 111.90000000000002 > <JCHEM_REFRACTIVITY> 133.67640000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.32e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,6R)-6-[(2S,6R,7S,9S,11R,14R,15R)-6,9-dihydroxy-2,6,15-trimethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043072 (antcamphin E)RDKit 3D 77 80 0 0 0 0 0 0 0 0999 V2000 -1.7402 7.0115 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1672 6.0598 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1819 4.6143 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1702 4.1804 1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2173 2.7271 1.7018 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7046 2.5956 2.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0761 1.6617 0.6110 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8445 1.8165 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 0.4133 -1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 -0.4635 -0.4503 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1879 -1.9681 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -2.7116 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1758 -1.9781 1.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 -2.5921 2.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1208 -0.4597 1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0668 0.1496 0.9692 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3753 -0.1277 1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2387 -4.2574 0.6458 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2842 -4.6220 2.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6439 -4.8784 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 -6.3948 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6957 -6.8492 -0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0541 -7.6087 -1.6734 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7539 -6.3739 -0.6158 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6174 -6.8723 -1.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2946 -6.9902 0.5584 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7879 -4.8226 -0.4324 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6015 -4.0786 -1.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 -2.5874 -1.6139 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2783 -2.3899 -1.4351 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4973 6.3182 -1.2489 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1996 7.7854 -1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 5.7434 -2.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 5.5290 -2.4036 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 5.4765 -3.4849 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 8.0554 0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2090 6.7690 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9655 4.4833 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4667 3.9693 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 4.8644 1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9565 4.3041 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2445 2.5813 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7542 2.5002 2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4379 1.7245 3.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6152 3.4666 3.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1090 1.8151 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8205 2.2397 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3844 2.4837 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 0.4034 -2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0807 0.0972 -1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9311 -0.2718 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0846 -0.2134 2.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0681 -0.0791 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5834 -1.1970 1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3183 0.2788 2.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 0.3235 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3591 -4.2517 2.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2828 -4.2012 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 -5.6985 2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0689 -4.4612 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3418 -4.6079 1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3957 -6.8756 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6656 -6.7332 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6351 -6.4726 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1983 -6.6100 -2.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7129 -7.9650 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 -7.9537 0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7978 -4.5805 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 -4.4613 -2.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4124 -4.2345 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5796 -2.0803 -2.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 -2.6868 -2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4601 5.7824 -1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3955 8.2520 -0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 7.8693 -2.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1193 8.3658 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 5.1405 -4.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 7 16 1 0 15 16 1 0 15 13 1 0 18 27 1 0 18 12 1 0 7 5 1 0 5 4 1 0 27 28 1 0 28 29 1 0 29 11 1 0 4 3 1 0 21 22 1 0 16 17 1 1 21 20 1 0 22 23 2 0 22 24 1 0 10 51 1 6 24 27 1 0 13 14 2 0 18 20 1 0 7 46 1 6 24 25 1 0 3 2 1 0 18 19 1 1 2 31 1 0 16 10 1 0 31 33 1 0 33 34 2 0 12 11 2 0 33 35 1 0 12 13 1 0 31 32 1 0 11 10 1 0 2 1 2 3 10 9 1 0 24 26 1 1 9 8 1 0 29 30 1 0 5 6 1 0 27 68 1 1 28 69 1 0 28 70 1 0 29 71 1 6 21 62 1 0 21 63 1 0 20 60 1 0 20 61 1 0 25 64 1 0 25 65 1 0 25 66 1 0 19 57 1 0 19 58 1 0 19 59 1 0 9 49 1 0 9 50 1 0 8 47 1 0 8 48 1 0 15 52 1 0 15 53 1 0 5 42 1 1 4 40 1 0 4 41 1 0 3 38 1 0 3 39 1 0 6 43 1 0 6 44 1 0 6 45 1 0 17 54 1 0 17 55 1 0 17 56 1 0 31 73 1 1 35 77 1 0 32 74 1 0 32 75 1 0 32 76 1 0 1 36 1 0 1 37 1 0 26 67 1 0 30 72 1 0 M END PDB for NP0043072 (antcamphin E)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -1.740 7.011 0.862 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.167 6.060 0.102 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.182 4.614 0.575 0.00 0.00 C+0 HETATM 4 C UNK 0 0.170 4.180 1.158 0.00 0.00 C+0 HETATM 5 C UNK 0 0.217 2.727 1.702 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.705 2.596 2.918 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.076 1.662 0.611 0.00 0.00 C+0 HETATM 8 C UNK 0 0.845 1.817 -0.629 0.00 0.00 C+0 HETATM 9 C UNK 0 1.044 0.413 -1.214 0.00 0.00 C+0 HETATM 10 C UNK 0 0.051 -0.464 -0.450 0.00 0.00 C+0 HETATM 11 C UNK 0 0.188 -1.968 -0.438 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.360 -2.712 0.554 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.176 -1.978 1.606 0.00 0.00 C+0 HETATM 14 O UNK 0 -1.937 -2.592 2.355 0.00 0.00 O+0 HETATM 15 C UNK 0 -1.121 -0.460 1.711 0.00 0.00 C+0 HETATM 16 C UNK 0 0.067 0.150 0.969 0.00 0.00 C+0 HETATM 17 C UNK 0 1.375 -0.128 1.751 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.239 -4.257 0.646 0.00 0.00 C+0 HETATM 19 C UNK 0 0.284 -4.622 2.060 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.644 -4.878 0.398 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.659 -6.395 0.291 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.696 -6.849 -0.773 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.054 -7.609 -1.673 0.00 0.00 O+0 HETATM 24 C UNK 0 0.754 -6.374 -0.616 0.00 0.00 C+0 HETATM 25 C UNK 0 1.617 -6.872 -1.783 0.00 0.00 C+0 HETATM 26 O UNK 0 1.295 -6.990 0.558 0.00 0.00 O+0 HETATM 27 C UNK 0 0.788 -4.823 -0.432 0.00 0.00 C+0 HETATM 28 C UNK 0 0.602 -4.079 -1.772 0.00 0.00 C+0 HETATM 29 C UNK 0 0.881 -2.587 -1.614 0.00 0.00 C+0 HETATM 30 O UNK 0 2.278 -2.390 -1.435 0.00 0.00 O+0 HETATM 31 C UNK 0 -0.497 6.318 -1.249 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.200 7.785 -1.569 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.337 5.743 -2.387 0.00 0.00 C+0 HETATM 34 O UNK 0 -2.538 5.529 -2.404 0.00 0.00 O+0 HETATM 35 O UNK 0 -0.595 5.476 -3.485 0.00 0.00 O+0 HETATM 36 H UNK 0 -1.775 8.055 0.570 0.00 0.00 H+0 HETATM 37 H UNK 0 -2.209 6.769 1.812 0.00 0.00 H+0 HETATM 38 H UNK 0 -1.966 4.483 1.331 0.00 0.00 H+0 HETATM 39 H UNK 0 -1.467 3.969 -0.263 0.00 0.00 H+0 HETATM 40 H UNK 0 0.442 4.864 1.974 0.00 0.00 H+0 HETATM 41 H UNK 0 0.957 4.304 0.405 0.00 0.00 H+0 HETATM 42 H UNK 0 1.244 2.581 2.061 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.754 2.500 2.623 0.00 0.00 H+0 HETATM 44 H UNK 0 -0.438 1.724 3.522 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.615 3.467 3.577 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.109 1.815 0.267 0.00 0.00 H+0 HETATM 47 H UNK 0 1.821 2.240 -0.365 0.00 0.00 H+0 HETATM 48 H UNK 0 0.384 2.484 -1.366 0.00 0.00 H+0 HETATM 49 H UNK 0 0.854 0.403 -2.293 0.00 0.00 H+0 HETATM 50 H UNK 0 2.081 0.097 -1.060 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.931 -0.272 -0.915 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.085 -0.213 2.777 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.068 -0.079 1.310 0.00 0.00 H+0 HETATM 54 H UNK 0 1.583 -1.197 1.854 0.00 0.00 H+0 HETATM 55 H UNK 0 1.318 0.279 2.766 0.00 0.00 H+0 HETATM 56 H UNK 0 2.250 0.324 1.272 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.359 -4.252 2.862 0.00 0.00 H+0 HETATM 58 H UNK 0 1.283 -4.201 2.227 0.00 0.00 H+0 HETATM 59 H UNK 0 0.346 -5.699 2.227 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.069 -4.461 -0.525 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.342 -4.608 1.197 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.396 -6.876 1.238 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.666 -6.733 0.022 0.00 0.00 H+0 HETATM 64 H UNK 0 2.635 -6.473 -1.712 0.00 0.00 H+0 HETATM 65 H UNK 0 1.198 -6.610 -2.760 0.00 0.00 H+0 HETATM 66 H UNK 0 1.713 -7.965 -1.762 0.00 0.00 H+0 HETATM 67 H UNK 0 1.317 -7.954 0.410 0.00 0.00 H+0 HETATM 68 H UNK 0 1.798 -4.580 -0.066 0.00 0.00 H+0 HETATM 69 H UNK 0 1.297 -4.461 -2.525 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.412 -4.234 -2.158 0.00 0.00 H+0 HETATM 71 H UNK 0 0.580 -2.080 -2.538 0.00 0.00 H+0 HETATM 72 H UNK 0 2.724 -2.687 -2.246 0.00 0.00 H+0 HETATM 73 H UNK 0 0.460 5.782 -1.246 0.00 0.00 H+0 HETATM 74 H UNK 0 0.396 8.252 -0.777 0.00 0.00 H+0 HETATM 75 H UNK 0 0.370 7.869 -2.502 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.119 8.366 -1.705 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.253 5.141 -4.129 0.00 0.00 H+0 CONECT 1 2 36 37 CONECT 2 3 31 1 CONECT 3 4 2 38 39 CONECT 4 5 3 40 41 CONECT 5 7 4 6 42 CONECT 6 5 43 44 45 CONECT 7 8 16 5 46 CONECT 8 7 9 47 48 CONECT 9 10 8 49 50 CONECT 10 51 16 11 9 CONECT 11 29 12 10 CONECT 12 18 11 13 CONECT 13 15 14 12 CONECT 14 13 CONECT 15 16 13 52 53 CONECT 16 7 15 17 10 CONECT 17 16 54 55 56 CONECT 18 27 12 20 19 CONECT 19 18 57 58 59 CONECT 20 21 18 60 61 CONECT 21 22 20 62 63 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 27 25 26 CONECT 25 24 64 65 66 CONECT 26 24 67 CONECT 27 18 28 24 68 CONECT 28 27 29 69 70 CONECT 29 28 11 30 71 CONECT 30 29 72 CONECT 31 2 33 32 73 CONECT 32 31 74 75 76 CONECT 33 31 34 35 CONECT 34 33 CONECT 35 33 77 CONECT 36 1 CONECT 37 1 CONECT 38 3 CONECT 39 3 CONECT 40 4 CONECT 41 4 CONECT 42 5 CONECT 43 6 CONECT 44 6 CONECT 45 6 CONECT 46 7 CONECT 47 8 CONECT 48 8 CONECT 49 9 CONECT 50 9 CONECT 51 10 CONECT 52 15 CONECT 53 15 CONECT 54 17 CONECT 55 17 CONECT 56 17 CONECT 57 19 CONECT 58 19 CONECT 59 19 CONECT 60 20 CONECT 61 20 CONECT 62 21 CONECT 63 21 CONECT 64 25 CONECT 65 25 CONECT 66 25 CONECT 67 26 CONECT 68 27 CONECT 69 28 CONECT 70 28 CONECT 71 29 CONECT 72 30 CONECT 73 31 CONECT 74 32 CONECT 75 32 CONECT 76 32 CONECT 77 35 MASTER 0 0 0 0 0 0 0 0 77 0 160 0 END SMILES for NP0043072 (antcamphin E)[H]OC(=O)[C@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C3=C(C(=O)C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@@](O[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]3([H])O[H])C([H])([H])[H] INCHI for NP0043072 (antcamphin E)InChI=1S/C29H42O6/c1-15(17(3)26(33)34)7-8-16(2)18-9-10-19-24-20(30)13-22-27(4,12-11-23(32)29(22,6)35)25(24)21(31)14-28(18,19)5/h16-20,22,30,35H,1,7-14H2,2-6H3,(H,33,34)/t16-,17+,18-,19+,20+,22+,27+,28-,29-/m1/s1 3D Structure for NP0043072 (antcamphin E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C29H42O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 486.6490 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 486.29814 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,6R)-6-[(2S,6R,7S,9S,11R,14R,15R)-6,9-dihydroxy-2,6,15-trimethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,6R)-6-[(2S,6R,7S,9S,11R,14R,15R)-6,9-dihydroxy-2,6,15-trimethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)[C@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C3=C(C(=O)C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@@](O[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]3([H])O[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H42O6/c1-15(17(3)26(33)34)7-8-16(2)18-9-10-19-24-20(30)13-22-27(4,12-11-23(32)29(22,6)35)25(24)21(31)14-28(18,19)5/h16-20,22,30,35H,1,7-14H2,2-6H3,(H,33,34)/t16-,17+,18-,19+,20+,22+,27+,28-,29-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UPCGWWQEYSWYOT-BZTBEIGLSA-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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