Showing NP-Card for (7S*,16S*,18S*,19R*)-7,18-dihydroxy-19-O-(4-methyl-6(E),8(E)-hexadecadienoyl)-16,18-dimethyl-10-phenyl-[11]-cytochalasa-6(12),13(E)-diene-1,21-dione (NP0006697)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 03:38:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:55:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0006697 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (7S*,16S*,18S*,19R*)-7,18-dihydroxy-19-O-(4-methyl-6(E),8(E)-hexadecadienoyl)-16,18-dimethyl-10-phenyl-[11]-cytochalasa-6(12),13(E)-diene-1,21-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (7S*,16S*,18S*,19R*)-7,18-dihydroxy-19-O-(4-methyl-6(E),8(E)-hexadecadienoyl)-16,18-dimethyl-10-phenyl-[11]-cytochalasa-6(12),13(E)-diene-1,21-dione is found in Microporellus. It was first documented in 2007 (PMID: 17188722). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0006697 ((7S*,16S*,18S*,19R*)-7,18-dihydroxy-19-O-(4-methyl-6(E),8(E)-hexadecadienoyl)-16,18-dimethyl-10-phenyl-[11]-cytochalasa-6(12),13(E)-diene-1,21-dione)Mrv1652307012119063D 117120 0 0 0 0 999 V2000 -6.5849 2.5271 3.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8224 1.8822 2.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5517 2.3543 1.3844 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9452 3.7459 1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1189 1.2821 0.4995 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3985 0.6889 0.9253 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6562 1.4541 0.7010 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0379 1.7776 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8565 0.9282 -1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2246 1.2283 -2.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8009 2.3844 -3.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9975 3.2332 -2.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6289 2.9214 -1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3891 -0.5447 0.1144 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0577 -1.0114 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7974 -2.2231 -0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1505 0.0937 0.6257 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1840 0.2867 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6902 0.0983 -1.6104 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7877 0.6529 -0.4635 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7524 -0.2092 -1.0446 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4718 -0.0837 -0.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 0.3698 -1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6407 0.7385 -2.2103 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9186 0.4224 -0.2444 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0547 -0.2919 -0.8808 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4759 0.1654 -2.2271 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9249 1.5831 -2.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6433 -0.7224 -2.6510 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7963 -0.6389 -1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2554 -1.6860 -1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4258 -1.5005 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9318 -2.5013 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0860 -2.4507 1.3732 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7728 -1.1214 1.3497 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4409 -0.8523 0.0221 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0683 0.5048 0.0257 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1091 0.6266 1.0920 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7160 2.0320 1.0285 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3475 2.2460 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0031 -1.6743 -1.2911 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2299 -1.9860 -2.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2535 -2.0267 -1.6625 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 -2.5945 -0.3383 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1156 -3.2818 0.7241 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1009 -4.2680 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6200 -2.3355 1.8183 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9759 -2.5398 2.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8625 -1.5789 2.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5865 -0.1449 1.9711 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1792 0.6255 3.1371 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1895 1.0092 4.0834 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0578 3.4459 3.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7732 2.1621 4.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4223 2.2770 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2752 4.4600 1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9703 4.0309 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7269 3.9949 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1767 1.5619 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4373 0.3168 1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6387 2.3268 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4868 0.8161 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2322 0.0056 -0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8669 0.5467 -3.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0940 2.6268 -4.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6682 4.1410 -3.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0118 3.6301 -0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1868 -0.9491 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5551 0.9689 0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7657 1.7037 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5777 0.2328 -2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1880 1.4921 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7660 -0.0469 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8225 -1.3764 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9309 -0.1901 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6923 -0.0260 -3.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0867 2.0504 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7997 1.6735 -2.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1012 2.1782 -2.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3018 -1.7868 -2.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9570 -0.4077 -3.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 0.3064 -1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8214 -2.6550 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8540 -0.5212 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3983 -3.4649 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8587 -3.2229 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7358 -2.6779 2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0363 -0.3307 1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5283 -1.0799 2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8335 -1.0074 -0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2951 -1.6137 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5811 0.6372 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3064 1.2954 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9120 -0.1234 1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6397 0.5792 2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5044 2.0812 1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8940 2.7338 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6328 2.7225 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2491 2.8676 -0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6455 1.2411 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 -2.9989 -2.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1647 -1.8796 -2.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4747 -1.1946 -3.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4315 -2.4433 -2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4918 -2.0247 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7506 -3.4358 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3256 -3.9071 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7755 -5.3474 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 -4.2487 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1458 -4.2085 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 -2.4783 2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2817 -1.3737 1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2963 -3.5354 2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8960 -1.8073 2.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 0.0126 2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8873 0.0325 3.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6333 1.6167 4.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 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 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 15 1 6 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 21 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 6 0 0 0 41 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 2 1 0 0 0 0 17 5 1 0 0 0 0 13 8 1 0 0 0 0 50 17 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 3 55 1 1 0 0 0 4 56 1 0 0 0 0 4 57 1 0 0 0 0 4 58 1 0 0 0 0 5 59 1 6 0 0 0 6 60 1 1 0 0 0 7 61 1 0 0 0 0 7 62 1 0 0 0 0 9 63 1 0 0 0 0 10 64 1 0 0 0 0 11 65 1 0 0 0 0 12 66 1 0 0 0 0 13 67 1 0 0 0 0 14 68 1 0 0 0 0 20 69 1 0 0 0 0 20 70 1 0 0 0 0 21 71 1 6 0 0 0 25 72 1 0 0 0 0 25 73 1 0 0 0 0 26 74 1 0 0 0 0 26 75 1 0 0 0 0 27 76 1 6 0 0 0 28 77 1 0 0 0 0 28 78 1 0 0 0 0 28 79 1 0 0 0 0 29 80 1 0 0 0 0 29 81 1 0 0 0 0 30 82 1 0 0 0 0 31 83 1 0 0 0 0 32 84 1 0 0 0 0 33 85 1 0 0 0 0 34 86 1 0 0 0 0 34 87 1 0 0 0 0 35 88 1 0 0 0 0 35 89 1 0 0 0 0 36 90 1 0 0 0 0 36 91 1 0 0 0 0 37 92 1 0 0 0 0 37 93 1 0 0 0 0 38 94 1 0 0 0 0 38 95 1 0 0 0 0 39 96 1 0 0 0 0 39 97 1 0 0 0 0 40 98 1 0 0 0 0 40 99 1 0 0 0 0 40100 1 0 0 0 0 42101 1 0 0 0 0 42102 1 0 0 0 0 42103 1 0 0 0 0 43104 1 0 0 0 0 44105 1 0 0 0 0 44106 1 0 0 0 0 45107 1 1 0 0 0 46108 1 0 0 0 0 46109 1 0 0 0 0 46110 1 0 0 0 0 47111 1 0 0 0 0 47112 1 0 0 0 0 48113 1 0 0 0 0 49114 1 0 0 0 0 50115 1 6 0 0 0 51116 1 1 0 0 0 52117 1 0 0 0 0 M END 3D MOL for NP0006697 ((7S*,16S*,18S*,19R*)-7,18-dihydroxy-19-O-(4-methyl-6(E),8(E)-hexadecadienoyl)-16,18-dimethyl-10-phenyl-[11]-cytochalasa-6(12),13(E)-diene-1,21-dione)RDKit 3D 117120 0 0 0 0 0 0 0 0999 V2000 -6.5849 2.5271 3.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8224 1.8822 2.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5517 2.3543 1.3844 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9452 3.7459 1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1189 1.2821 0.4995 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3985 0.6889 0.9253 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6562 1.4541 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0379 1.7776 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8565 0.9282 -1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2246 1.2283 -2.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8009 2.3844 -3.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9975 3.2332 -2.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6289 2.9214 -1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3891 -0.5447 0.1144 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0577 -1.0114 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7974 -2.2231 -0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1505 0.0937 0.6257 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1840 0.2867 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6902 0.0983 -1.6104 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7877 0.6529 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7524 -0.2092 -1.0446 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4718 -0.0837 -0.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 0.3698 -1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6407 0.7385 -2.2103 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9186 0.4224 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0547 -0.2919 -0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 0.1654 -2.2271 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9249 1.5831 -2.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6433 -0.7224 -2.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7963 -0.6389 -1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2554 -1.6860 -1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4258 -1.5005 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9318 -2.5013 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0860 -2.4507 1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7728 -1.1214 1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4409 -0.8523 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0683 0.5048 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1091 0.6266 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7160 2.0320 1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3475 2.2460 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0031 -1.6743 -1.2911 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2299 -1.9860 -2.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2535 -2.0267 -1.6625 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 -2.5945 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1156 -3.2818 0.7241 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1009 -4.2680 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6200 -2.3355 1.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9759 -2.5398 2.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8625 -1.5789 2.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5865 -0.1449 1.9711 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1792 0.6255 3.1371 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1895 1.0092 4.0834 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0578 3.4459 3.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7732 2.1621 4.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4223 2.2770 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2752 4.4600 1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9703 4.0309 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7269 3.9949 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1767 1.5619 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4373 0.3168 1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6387 2.3268 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 5.8214 -2.6550 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8540 -0.5212 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3983 -3.4649 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8587 -3.2229 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7358 -2.6779 2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0363 -0.3307 1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5283 -1.0799 2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8335 -1.0074 -0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2951 -1.6137 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5811 0.6372 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3064 1.2954 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9120 -0.1234 1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6397 0.5792 2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5044 2.0812 1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8940 2.7338 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6328 2.7225 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2491 2.8676 -0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6455 1.2411 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 -2.9989 -2.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1647 -1.8796 -2.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4747 -1.1946 -3.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4315 -2.4433 -2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4918 -2.0247 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7506 -3.4358 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3256 -3.9071 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7755 -5.3474 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 -4.2487 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1458 -4.2085 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 -2.4783 2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2817 -1.3737 1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2963 -3.5354 2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8960 -1.8073 2.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 0.0126 2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8873 0.0325 3.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6333 1.6167 4.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 6 14 1 0 14 15 1 0 15 16 2 0 17 15 1 6 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 21 41 1 0 41 42 1 0 41 43 1 6 41 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 48 49 2 0 49 50 1 0 50 51 1 0 51 52 1 0 51 2 1 0 17 5 1 0 13 8 1 0 50 17 1 0 1 53 1 0 1 54 1 0 3 55 1 1 4 56 1 0 4 57 1 0 4 58 1 0 5 59 1 6 6 60 1 1 7 61 1 0 7 62 1 0 9 63 1 0 10 64 1 0 11 65 1 0 12 66 1 0 13 67 1 0 14 68 1 0 20 69 1 0 20 70 1 0 21 71 1 6 25 72 1 0 25 73 1 0 26 74 1 0 26 75 1 0 27 76 1 6 28 77 1 0 28 78 1 0 28 79 1 0 29 80 1 0 29 81 1 0 30 82 1 0 31 83 1 0 32 84 1 0 33 85 1 0 34 86 1 0 34 87 1 0 35 88 1 0 35 89 1 0 36 90 1 0 36 91 1 0 37 92 1 0 37 93 1 0 38 94 1 0 38 95 1 0 39 96 1 0 39 97 1 0 40 98 1 0 40 99 1 0 40100 1 0 42101 1 0 42102 1 0 42103 1 0 43104 1 0 44105 1 0 44106 1 0 45107 1 1 46108 1 0 46109 1 0 46110 1 0 47111 1 0 47112 1 0 48113 1 0 49114 1 0 50115 1 6 51116 1 1 52117 1 0 M END 3D SDF for NP0006697 ((7S*,16S*,18S*,19R*)-7,18-dihydroxy-19-O-(4-methyl-6(E),8(E)-hexadecadienoyl)-16,18-dimethyl-10-phenyl-[11]-cytochalasa-6(12),13(E)-diene-1,21-dione)Mrv1652307012119063D 117120 0 0 0 0 999 V2000 -6.5849 2.5271 3.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8224 1.8822 2.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5517 2.3543 1.3844 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9452 3.7459 1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1189 1.2821 0.4995 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3985 0.6889 0.9253 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6562 1.4541 0.7010 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0379 1.7776 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8565 0.9282 -1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2246 1.2283 -2.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8009 2.3844 -3.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9975 3.2332 -2.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6289 2.9214 -1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3891 -0.5447 0.1144 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0577 -1.0114 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7974 -2.2231 -0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1505 0.0937 0.6257 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1840 0.2867 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6902 0.0983 -1.6104 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7877 0.6529 -0.4635 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7524 -0.2092 -1.0446 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4718 -0.0837 -0.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 0.3698 -1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6407 0.7385 -2.2103 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9186 0.4224 -0.2444 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0547 -0.2919 -0.8808 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4759 0.1654 -2.2271 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9249 1.5831 -2.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6433 -0.7224 -2.6510 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7963 -0.6389 -1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2554 -1.6860 -1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4258 -1.5005 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9318 -2.5013 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0860 -2.4507 1.3732 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7728 -1.1214 1.3497 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4409 -0.8523 0.0221 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0683 0.5048 0.0257 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1091 0.6266 1.0920 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7160 2.0320 1.0285 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3475 2.2460 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0031 -1.6743 -1.2911 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2299 -1.9860 -2.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2535 -2.0267 -1.6625 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 -2.5945 -0.3383 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1156 -3.2818 0.7241 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1009 -4.2680 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6200 -2.3355 1.8183 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9759 -2.5398 2.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8625 -1.5789 2.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5865 -0.1449 1.9711 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1792 0.6255 3.1371 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1895 1.0092 4.0834 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0578 3.4459 3.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7732 2.1621 4.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4223 2.2770 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2752 4.4600 1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9703 4.0309 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7269 3.9949 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1767 1.5619 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4373 0.3168 1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6387 2.3268 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4868 0.8161 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2322 0.0056 -0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8669 0.5467 -3.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0940 2.6268 -4.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6682 4.1410 -3.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0118 3.6301 -0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1868 -0.9491 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5551 0.9689 0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7657 1.7037 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5777 0.2328 -2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1880 1.4921 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7660 -0.0469 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8225 -1.3764 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9309 -0.1901 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6923 -0.0260 -3.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0867 2.0504 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7997 1.6735 -2.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1012 2.1782 -2.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3018 -1.7868 -2.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9570 -0.4077 -3.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 0.3064 -1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8214 -2.6550 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8540 -0.5212 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3983 -3.4649 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8587 -3.2229 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7358 -2.6779 2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0363 -0.3307 1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5283 -1.0799 2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8335 -1.0074 -0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2951 -1.6137 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5811 0.6372 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3064 1.2954 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9120 -0.1234 1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6397 0.5792 2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5044 2.0812 1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8940 2.7338 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6328 2.7225 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2491 2.8676 -0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6455 1.2411 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 -2.9989 -2.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1647 -1.8796 -2.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4747 -1.1946 -3.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4315 -2.4433 -2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4918 -2.0247 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7506 -3.4358 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3256 -3.9071 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7755 -5.3474 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 -4.2487 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1458 -4.2085 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 -2.4783 2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2817 -1.3737 1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2963 -3.5354 2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8960 -1.8073 2.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 0.0126 2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8873 0.0325 3.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6333 1.6167 4.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 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 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 15 1 6 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 21 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 6 0 0 0 41 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 2 1 0 0 0 0 17 5 1 0 0 0 0 13 8 1 0 0 0 0 50 17 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 3 55 1 1 0 0 0 4 56 1 0 0 0 0 4 57 1 0 0 0 0 4 58 1 0 0 0 0 5 59 1 6 0 0 0 6 60 1 1 0 0 0 7 61 1 0 0 0 0 7 62 1 0 0 0 0 9 63 1 0 0 0 0 10 64 1 0 0 0 0 11 65 1 0 0 0 0 12 66 1 0 0 0 0 13 67 1 0 0 0 0 14 68 1 0 0 0 0 20 69 1 0 0 0 0 20 70 1 0 0 0 0 21 71 1 6 0 0 0 25 72 1 0 0 0 0 25 73 1 0 0 0 0 26 74 1 0 0 0 0 26 75 1 0 0 0 0 27 76 1 6 0 0 0 28 77 1 0 0 0 0 28 78 1 0 0 0 0 28 79 1 0 0 0 0 29 80 1 0 0 0 0 29 81 1 0 0 0 0 30 82 1 0 0 0 0 31 83 1 0 0 0 0 32 84 1 0 0 0 0 33 85 1 0 0 0 0 34 86 1 0 0 0 0 34 87 1 0 0 0 0 35 88 1 0 0 0 0 35 89 1 0 0 0 0 36 90 1 0 0 0 0 36 91 1 0 0 0 0 37 92 1 0 0 0 0 37 93 1 0 0 0 0 38 94 1 0 0 0 0 38 95 1 0 0 0 0 39 96 1 0 0 0 0 39 97 1 0 0 0 0 40 98 1 0 0 0 0 40 99 1 0 0 0 0 40100 1 0 0 0 0 42101 1 0 0 0 0 42102 1 0 0 0 0 42103 1 0 0 0 0 43104 1 0 0 0 0 44105 1 0 0 0 0 44106 1 0 0 0 0 45107 1 1 0 0 0 46108 1 0 0 0 0 46109 1 0 0 0 0 46110 1 0 0 0 0 47111 1 0 0 0 0 47112 1 0 0 0 0 48113 1 0 0 0 0 49114 1 0 0 0 0 50115 1 6 0 0 0 51116 1 1 0 0 0 52117 1 0 0 0 0 M END > <DATABASE_ID> NP0006697 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C(=C([H])[H])[C@]([H])(C([H])([H])[H])[C@]2([H])[C@]([H])(N([H])C(=O)[C@@]22C(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])\C([H])=C([H])/[C@]12[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C45H65NO6/c1-7-8-9-10-11-12-13-14-15-17-21-31(2)26-27-40(48)52-39-29-38(47)45-36(25-20-22-32(3)30-44(39,6)51)42(49)34(5)33(4)41(45)37(46-43(45)50)28-35-23-18-16-19-24-35/h13-20,23-25,31-33,36-37,39,41-42,49,51H,5,7-12,21-22,26-30H2,1-4,6H3,(H,46,50)/b14-13+,17-15+,25-20-/t31-,32+,33-,36+,37+,39+,41+,42-,44+,45-/m0/s1 > <INCHI_KEY> NFDUYCJMCKGNSR-VDDMRZLTSA-N > <FORMULA> C45H65NO6 > <MOLECULAR_WEIGHT> 716.016 > <EXACT_MASS> 715.481188817 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 117 > <JCHEM_AVERAGE_POLARIZABILITY> 84.30381598520468 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3R,4R,6R,6aS,10R,12R,13R,15aS,15bS)-3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylidene-1,15-dioxo-1H,2H,3H,4H,5H,6H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindol-13-yl (4R,6E,8E)-4-methylhexadeca-6,8-dienoate > <ALOGPS_LOGP> 7.10 > <JCHEM_LOGP> 9.108391579333333 > <ALOGPS_LOGS> -7.03 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.094657047267017 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.482337780280975 > <JCHEM_PKA_STRONGEST_BASIC> -2.409555556904427 > <JCHEM_POLAR_SURFACE_AREA> 112.93 > <JCHEM_REFRACTIVITY> 211.75600000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 16 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.61e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (3R,4R,6R,6aS,10R,12R,13R,15aS,15bS)-3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylidene-1,15-dioxo-2H,3H,4H,6H,6aH,9H,10H,11H,13H,14H,15bH-cycloundeca[e]isoindol-13-yl (4R,6E,8E)-4-methylhexadeca-6,8-dienoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0006697 ((7S*,16S*,18S*,19R*)-7,18-dihydroxy-19-O-(4-methyl-6(E),8(E)-hexadecadienoyl)-16,18-dimethyl-10-phenyl-[11]-cytochalasa-6(12),13(E)-diene-1,21-dione)RDKit 3D 117120 0 0 0 0 0 0 0 0999 V2000 -6.5849 2.5271 3.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8224 1.8822 2.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5517 2.3543 1.3844 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9452 3.7459 1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1189 1.2821 0.4995 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3985 0.6889 0.9253 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6562 1.4541 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0379 1.7776 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8565 0.9282 -1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2246 1.2283 -2.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8009 2.3844 -3.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9975 3.2332 -2.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6289 2.9214 -1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3891 -0.5447 0.1144 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0577 -1.0114 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7974 -2.2231 -0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1505 0.0937 0.6257 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1840 0.2867 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6902 0.0983 -1.6104 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7877 0.6529 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7524 -0.2092 -1.0446 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4718 -0.0837 -0.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 0.3698 -1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6407 0.7385 -2.2103 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9186 0.4224 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0547 -0.2919 -0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 0.1654 -2.2271 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9249 1.5831 -2.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6433 -0.7224 -2.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7963 -0.6389 -1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2554 -1.6860 -1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4258 -1.5005 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9318 -2.5013 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0860 -2.4507 1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7728 -1.1214 1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4409 -0.8523 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0683 0.5048 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1091 0.6266 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7160 2.0320 1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3475 2.2460 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0031 -1.6743 -1.2911 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2299 -1.9860 -2.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2535 -2.0267 -1.6625 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 -2.5945 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1156 -3.2818 0.7241 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1009 -4.2680 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6200 -2.3355 1.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9759 -2.5398 2.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8625 -1.5789 2.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5865 -0.1449 1.9711 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1792 0.6255 3.1371 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1895 1.0092 4.0834 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0578 3.4459 3.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7732 2.1621 4.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4223 2.2770 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2752 4.4600 1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9703 4.0309 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7269 3.9949 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1767 1.5619 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4373 0.3168 1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6387 2.3268 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4868 0.8161 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2322 0.0056 -0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8669 0.5467 -3.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0940 2.6268 -4.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6682 4.1410 -3.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0118 3.6301 -0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1868 -0.9491 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5551 0.9689 0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7657 1.7037 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5777 0.2328 -2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1880 1.4921 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7660 -0.0469 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8225 -1.3764 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9309 -0.1901 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6923 -0.0260 -3.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0867 2.0504 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7997 1.6735 -2.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1012 2.1782 -2.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3018 -1.7868 -2.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9570 -0.4077 -3.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 0.3064 -1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8214 -2.6550 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8540 -0.5212 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3983 -3.4649 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8587 -3.2229 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7358 -2.6779 2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0363 -0.3307 1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5283 -1.0799 2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8335 -1.0074 -0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2951 -1.6137 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5811 0.6372 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3064 1.2954 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9120 -0.1234 1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6397 0.5792 2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5044 2.0812 1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8940 2.7338 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6328 2.7225 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2491 2.8676 -0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6455 1.2411 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 -2.9989 -2.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1647 -1.8796 -2.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4747 -1.1946 -3.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4315 -2.4433 -2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4918 -2.0247 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7506 -3.4358 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3256 -3.9071 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7755 -5.3474 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 -4.2487 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1458 -4.2085 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 -2.4783 2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2817 -1.3737 1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2963 -3.5354 2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8960 -1.8073 2.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 0.0126 2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8873 0.0325 3.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6333 1.6167 4.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 6 14 1 0 14 15 1 0 15 16 2 0 17 15 1 6 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 21 41 1 0 41 42 1 0 41 43 1 6 41 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 48 49 2 0 49 50 1 0 50 51 1 0 51 52 1 0 51 2 1 0 17 5 1 0 13 8 1 0 50 17 1 0 1 53 1 0 1 54 1 0 3 55 1 1 4 56 1 0 4 57 1 0 4 58 1 0 5 59 1 6 6 60 1 1 7 61 1 0 7 62 1 0 9 63 1 0 10 64 1 0 11 65 1 0 12 66 1 0 13 67 1 0 14 68 1 0 20 69 1 0 20 70 1 0 21 71 1 6 25 72 1 0 25 73 1 0 26 74 1 0 26 75 1 0 27 76 1 6 28 77 1 0 28 78 1 0 28 79 1 0 29 80 1 0 29 81 1 0 30 82 1 0 31 83 1 0 32 84 1 0 33 85 1 0 34 86 1 0 34 87 1 0 35 88 1 0 35 89 1 0 36 90 1 0 36 91 1 0 37 92 1 0 37 93 1 0 38 94 1 0 38 95 1 0 39 96 1 0 39 97 1 0 40 98 1 0 40 99 1 0 40100 1 0 42101 1 0 42102 1 0 42103 1 0 43104 1 0 44105 1 0 44106 1 0 45107 1 1 46108 1 0 46109 1 0 46110 1 0 47111 1 0 47112 1 0 48113 1 0 49114 1 0 50115 1 6 51116 1 1 52117 1 0 M END PDB for NP0006697 ((7S*,16S*,18S*,19R*)-7,18-dihydroxy-19-O-(4-methyl-6(E),8(E)-hexadecadienoyl)-16,18-dimethyl-10-phenyl-[11]-cytochalasa-6(12),13(E)-diene-1,21-dione)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -6.585 2.527 3.571 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.822 1.882 2.746 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.552 2.354 1.384 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.945 3.746 1.085 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.119 1.282 0.500 0.00 0.00 C+0 HETATM 6 C UNK 0 -7.399 0.689 0.925 0.00 0.00 C+0 HETATM 7 C UNK 0 -8.656 1.454 0.701 0.00 0.00 C+0 HETATM 8 C UNK 0 -9.038 1.778 -0.657 0.00 0.00 C+0 HETATM 9 C UNK 0 -9.857 0.928 -1.414 0.00 0.00 C+0 HETATM 10 C UNK 0 -10.225 1.228 -2.709 0.00 0.00 C+0 HETATM 11 C UNK 0 -9.801 2.384 -3.319 0.00 0.00 C+0 HETATM 12 C UNK 0 -8.998 3.233 -2.595 0.00 0.00 C+0 HETATM 13 C UNK 0 -8.629 2.921 -1.283 0.00 0.00 C+0 HETATM 14 N UNK 0 -7.389 -0.545 0.114 0.00 0.00 N+0 HETATM 15 C UNK 0 -6.058 -1.011 0.219 0.00 0.00 C+0 HETATM 16 O UNK 0 -5.797 -2.223 -0.023 0.00 0.00 O+0 HETATM 17 C UNK 0 -5.151 0.094 0.626 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.184 0.287 -0.491 0.00 0.00 C+0 HETATM 19 O UNK 0 -4.690 0.098 -1.610 0.00 0.00 O+0 HETATM 20 C UNK 0 -2.788 0.653 -0.464 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.752 -0.209 -1.045 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.472 -0.084 -0.483 0.00 0.00 O+0 HETATM 23 C UNK 0 0.664 0.370 -1.036 0.00 0.00 C+0 HETATM 24 O UNK 0 0.641 0.739 -2.210 0.00 0.00 O+0 HETATM 25 C UNK 0 1.919 0.422 -0.244 0.00 0.00 C+0 HETATM 26 C UNK 0 3.055 -0.292 -0.881 0.00 0.00 C+0 HETATM 27 C UNK 0 3.476 0.165 -2.227 0.00 0.00 C+0 HETATM 28 C UNK 0 3.925 1.583 -2.297 0.00 0.00 C+0 HETATM 29 C UNK 0 4.643 -0.722 -2.651 0.00 0.00 C+0 HETATM 30 C UNK 0 5.796 -0.639 -1.751 0.00 0.00 C+0 HETATM 31 C UNK 0 6.255 -1.686 -1.096 0.00 0.00 C+0 HETATM 32 C UNK 0 7.426 -1.500 -0.213 0.00 0.00 C+0 HETATM 33 C UNK 0 7.932 -2.501 0.474 0.00 0.00 C+0 HETATM 34 C UNK 0 9.086 -2.451 1.373 0.00 0.00 C+0 HETATM 35 C UNK 0 9.773 -1.121 1.350 0.00 0.00 C+0 HETATM 36 C UNK 0 10.441 -0.852 0.022 0.00 0.00 C+0 HETATM 37 C UNK 0 11.068 0.505 0.026 0.00 0.00 C+0 HETATM 38 C UNK 0 12.109 0.627 1.092 0.00 0.00 C+0 HETATM 39 C UNK 0 12.716 2.032 1.028 0.00 0.00 C+0 HETATM 40 C UNK 0 13.348 2.246 -0.343 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.003 -1.674 -1.291 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.230 -1.986 -2.626 0.00 0.00 C+0 HETATM 43 O UNK 0 -3.253 -2.027 -1.663 0.00 0.00 O+0 HETATM 44 C UNK 0 -1.314 -2.595 -0.338 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.116 -3.282 0.724 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.101 -4.268 0.231 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.620 -2.336 1.818 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.976 -2.540 2.243 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.862 -1.579 2.316 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.587 -0.145 1.971 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.179 0.626 3.137 0.00 0.00 C+0 HETATM 52 O UNK 0 -4.189 1.009 4.083 0.00 0.00 O+0 HETATM 53 H UNK 0 -7.058 3.446 3.293 0.00 0.00 H+0 HETATM 54 H UNK 0 -6.773 2.162 4.577 0.00 0.00 H+0 HETATM 55 H UNK 0 -4.422 2.277 1.263 0.00 0.00 H+0 HETATM 56 H UNK 0 -5.275 4.460 1.643 0.00 0.00 H+0 HETATM 57 H UNK 0 -6.970 4.031 1.359 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.727 3.995 0.003 0.00 0.00 H+0 HETATM 59 H UNK 0 -6.177 1.562 -0.553 0.00 0.00 H+0 HETATM 60 H UNK 0 -7.437 0.317 1.971 0.00 0.00 H+0 HETATM 61 H UNK 0 -8.639 2.327 1.410 0.00 0.00 H+0 HETATM 62 H UNK 0 -9.487 0.816 1.138 0.00 0.00 H+0 HETATM 63 H UNK 0 -10.232 0.006 -0.982 0.00 0.00 H+0 HETATM 64 H UNK 0 -10.867 0.547 -3.284 0.00 0.00 H+0 HETATM 65 H UNK 0 -10.094 2.627 -4.357 0.00 0.00 H+0 HETATM 66 H UNK 0 -8.668 4.141 -3.081 0.00 0.00 H+0 HETATM 67 H UNK 0 -8.012 3.630 -0.782 0.00 0.00 H+0 HETATM 68 H UNK 0 -8.187 -0.949 -0.397 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.555 0.969 0.606 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.766 1.704 -0.929 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.578 0.233 -2.072 0.00 0.00 H+0 HETATM 72 H UNK 0 2.188 1.492 0.004 0.00 0.00 H+0 HETATM 73 H UNK 0 1.766 -0.047 0.760 0.00 0.00 H+0 HETATM 74 H UNK 0 2.822 -1.376 -0.908 0.00 0.00 H+0 HETATM 75 H UNK 0 3.931 -0.190 -0.203 0.00 0.00 H+0 HETATM 76 H UNK 0 2.692 -0.026 -3.019 0.00 0.00 H+0 HETATM 77 H UNK 0 4.087 2.050 -1.305 0.00 0.00 H+0 HETATM 78 H UNK 0 4.800 1.674 -2.964 0.00 0.00 H+0 HETATM 79 H UNK 0 3.101 2.178 -2.776 0.00 0.00 H+0 HETATM 80 H UNK 0 4.302 -1.787 -2.751 0.00 0.00 H+0 HETATM 81 H UNK 0 4.957 -0.408 -3.677 0.00 0.00 H+0 HETATM 82 H UNK 0 6.300 0.306 -1.607 0.00 0.00 H+0 HETATM 83 H UNK 0 5.821 -2.655 -1.175 0.00 0.00 H+0 HETATM 84 H UNK 0 7.854 -0.521 -0.097 0.00 0.00 H+0 HETATM 85 H UNK 0 7.398 -3.465 0.331 0.00 0.00 H+0 HETATM 86 H UNK 0 9.859 -3.223 1.091 0.00 0.00 H+0 HETATM 87 H UNK 0 8.736 -2.678 2.409 0.00 0.00 H+0 HETATM 88 H UNK 0 9.036 -0.331 1.559 0.00 0.00 H+0 HETATM 89 H UNK 0 10.528 -1.080 2.172 0.00 0.00 H+0 HETATM 90 H UNK 0 9.834 -1.007 -0.855 0.00 0.00 H+0 HETATM 91 H UNK 0 11.295 -1.614 -0.104 0.00 0.00 H+0 HETATM 92 H UNK 0 11.581 0.637 -0.952 0.00 0.00 H+0 HETATM 93 H UNK 0 10.306 1.295 0.188 0.00 0.00 H+0 HETATM 94 H UNK 0 12.912 -0.123 1.002 0.00 0.00 H+0 HETATM 95 H UNK 0 11.640 0.579 2.109 0.00 0.00 H+0 HETATM 96 H UNK 0 13.504 2.081 1.792 0.00 0.00 H+0 HETATM 97 H UNK 0 11.894 2.734 1.210 0.00 0.00 H+0 HETATM 98 H UNK 0 12.633 2.723 -1.024 0.00 0.00 H+0 HETATM 99 H UNK 0 14.249 2.868 -0.271 0.00 0.00 H+0 HETATM 100 H UNK 0 13.646 1.241 -0.730 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.493 -2.999 -2.944 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.165 -1.880 -2.336 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.475 -1.195 -3.366 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.432 -2.443 -2.501 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.492 -2.025 0.184 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.751 -3.436 -0.828 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.326 -3.907 1.262 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.776 -5.347 0.370 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.105 -4.249 0.672 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.146 -4.208 -0.900 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.011 -2.478 2.780 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.282 -1.374 1.478 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.296 -3.535 2.528 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.896 -1.807 2.653 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.522 0.013 2.089 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.887 0.033 3.752 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.633 1.617 4.700 0.00 0.00 H+0 CONECT 1 2 53 54 CONECT 2 1 3 51 CONECT 3 2 4 5 55 CONECT 4 3 56 57 58 CONECT 5 3 6 17 59 CONECT 6 5 7 14 60 CONECT 7 6 8 61 62 CONECT 8 7 9 13 CONECT 9 8 10 63 CONECT 10 9 11 64 CONECT 11 10 12 65 CONECT 12 11 13 66 CONECT 13 12 8 67 CONECT 14 6 15 68 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 5 50 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 69 70 CONECT 21 20 22 41 71 CONECT 22 21 23 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 72 73 CONECT 26 25 27 74 75 CONECT 27 26 28 29 76 CONECT 28 27 77 78 79 CONECT 29 27 30 80 81 CONECT 30 29 31 82 CONECT 31 30 32 83 CONECT 32 31 33 84 CONECT 33 32 34 85 CONECT 34 33 35 86 87 CONECT 35 34 36 88 89 CONECT 36 35 37 90 91 CONECT 37 36 38 92 93 CONECT 38 37 39 94 95 CONECT 39 38 40 96 97 CONECT 40 39 98 99 100 CONECT 41 21 42 43 44 CONECT 42 41 101 102 103 CONECT 43 41 104 CONECT 44 41 45 105 106 CONECT 45 44 46 47 107 CONECT 46 45 108 109 110 CONECT 47 45 48 111 112 CONECT 48 47 49 113 CONECT 49 48 50 114 CONECT 50 49 51 17 115 CONECT 51 50 52 2 116 CONECT 52 51 117 CONECT 53 1 CONECT 54 1 CONECT 55 3 CONECT 56 4 CONECT 57 4 CONECT 58 4 CONECT 59 5 CONECT 60 6 CONECT 61 7 CONECT 62 7 CONECT 63 9 CONECT 64 10 CONECT 65 11 CONECT 66 12 CONECT 67 13 CONECT 68 14 CONECT 69 20 CONECT 70 20 CONECT 71 21 CONECT 72 25 CONECT 73 25 CONECT 74 26 CONECT 75 26 CONECT 76 27 CONECT 77 28 CONECT 78 28 CONECT 79 28 CONECT 80 29 CONECT 81 29 CONECT 82 30 CONECT 83 31 CONECT 84 32 CONECT 85 33 CONECT 86 34 CONECT 87 34 CONECT 88 35 CONECT 89 35 CONECT 90 36 CONECT 91 36 CONECT 92 37 CONECT 93 37 CONECT 94 38 CONECT 95 38 CONECT 96 39 CONECT 97 39 CONECT 98 40 CONECT 99 40 CONECT 100 40 CONECT 101 42 CONECT 102 42 CONECT 103 42 CONECT 104 43 CONECT 105 44 CONECT 106 44 CONECT 107 45 CONECT 108 46 CONECT 109 46 CONECT 110 46 CONECT 111 47 CONECT 112 47 CONECT 113 48 CONECT 114 49 CONECT 115 50 CONECT 116 51 CONECT 117 52 MASTER 0 0 0 0 0 0 0 0 117 0 240 0 END 3D PDB for NP0006697 ((7S*,16S*,18S*,19R*)-7,18-dihydroxy-19-O-(4-methyl-6(E),8(E)-hexadecadienoyl)-16,18-dimethyl-10-phenyl-[11]-cytochalasa-6(12),13(E)-diene-1,21-dione)SMILES for NP0006697 ((7S*,16S*,18S*,19R*)-7,18-dihydroxy-19-O-(4-methyl-6(E),8(E)-hexadecadienoyl)-16,18-dimethyl-10-phenyl-[11]-cytochalasa-6(12),13(E)-diene-1,21-dione)[H]O[C@@]1([H])C(=C([H])[H])[C@]([H])(C([H])([H])[H])[C@]2([H])[C@]([H])(N([H])C(=O)[C@@]22C(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])\C([H])=C([H])/[C@]12[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0006697 ((7S*,16S*,18S*,19R*)-7,18-dihydroxy-19-O-(4-methyl-6(E),8(E)-hexadecadienoyl)-16,18-dimethyl-10-phenyl-[11]-cytochalasa-6(12),13(E)-diene-1,21-dione)InChI=1S/C45H65NO6/c1-7-8-9-10-11-12-13-14-15-17-21-31(2)26-27-40(48)52-39-29-38(47)45-36(25-20-22-32(3)30-44(39,6)51)42(49)34(5)33(4)41(45)37(46-43(45)50)28-35-23-18-16-19-24-35/h13-20,23-25,31-33,36-37,39,41-42,49,51H,5,7-12,21-22,26-30H2,1-4,6H3,(H,46,50)/b14-13+,17-15+,25-20-/t31-,32+,33-,36+,37+,39+,41+,42-,44+,45-/m0/s1 Structure for NP0006697 ((7S*,16S*,18S*,19R*)-7,18-dihydroxy-19-O-(4-methyl-6(E),8(E)-hexadecadienoyl)-16,18-dimethyl-10-phenyl-[11]-cytochalasa-6(12),13(E)-diene-1,21-dione)3D Structure for NP0006697 ((7S*,16S*,18S*,19R*)-7,18-dihydroxy-19-O-(4-methyl-6(E),8(E)-hexadecadienoyl)-16,18-dimethyl-10-phenyl-[11]-cytochalasa-6(12),13(E)-diene-1,21-dione) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C45H65NO6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 716.0160 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 715.48119 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3R,4R,6R,6aS,10R,12R,13R,15aS,15bS)-3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylidene-1,15-dioxo-1H,2H,3H,4H,5H,6H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindol-13-yl (4R,6E,8E)-4-methylhexadeca-6,8-dienoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3R,4R,6R,6aS,10R,12R,13R,15aS,15bS)-3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylidene-1,15-dioxo-2H,3H,4H,6H,6aH,9H,10H,11H,13H,14H,15bH-cycloundeca[e]isoindol-13-yl (4R,6E,8E)-4-methylhexadeca-6,8-dienoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCC\C=C\C=C\CC(C)CCC(=O)O[C@@H]1CC(=O)[C@@]23[C@@H]([C@@H](CC4=CC=CC=C4)NC2=O)[C@@H](C)C(=C)[C@H](O)[C@H]3\C=C/C[C@@H](C)C[C@@]1(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C45H65NO6/c1-7-8-9-10-11-12-13-14-15-17-21-31(2)26-27-40(48)52-39-29-38(47)45-36(25-20-22-32(3)30-44(39,6)51)42(49)34(5)33(4)41(45)37(46-43(45)50)28-35-23-18-16-19-24-35/h13-20,23-25,31-33,36-37,39,41-42,49,51H,5,7-12,21-22,26-30H2,1-4,6H3,(H,46,50)/b14-13+,17-15+,25-20-/t31?,32-,33+,36-,37-,39-,41-,42+,44-,45+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NFDUYCJMCKGNSR-VDDMRZLTSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 |