Showing NP-Card for Spirolide A (NP0025540)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:38:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025540 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Spirolide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Spirolide A is found in Alexandrium ostenfeldii. It was first documented in 2001 (Hu, T., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025540 (Spirolide A)Mrv1652306192119383D 111117 0 0 0 0 999 V2000 0.3309 -2.7280 4.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2112 -2.6526 2.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1515 -2.7793 2.0458 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8840 -1.4519 1.8151 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3946 -0.7034 0.5731 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3050 0.5011 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4960 0.1612 -0.1063 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6398 1.0311 -0.2867 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8518 1.9050 0.9514 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3318 2.2503 1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0179 3.1879 0.8928 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7384 3.0807 0.0642 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7329 1.9457 0.4225 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3332 2.0493 1.9149 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6558 3.3671 2.2606 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5025 3.6916 1.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4713 4.7360 1.8828 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8240 6.0285 2.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0076 6.3391 3.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5662 7.5138 4.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7848 5.2412 4.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1462 5.1811 5.2404 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0269 4.3011 3.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 3.0754 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8835 3.2521 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 2.1150 -0.4714 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7135 2.5739 -1.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6845 1.8964 -3.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 2.6377 -4.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4411 0.4131 -3.2738 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2939 -0.3081 -2.4058 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0137 -0.0088 -3.0650 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2141 -1.5170 -2.9235 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6047 -1.7503 -2.6233 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8527 -3.1099 -2.9761 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3341 -3.3995 -2.9990 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6279 -3.5786 -1.5245 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3070 -4.1208 -0.9478 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9792 -3.2794 0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6958 -3.5643 0.7555 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7010 -4.9816 1.3312 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0983 -5.9990 0.2619 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4042 -5.5982 -0.4475 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6942 -6.5931 -1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4726 -5.7264 0.5114 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4411 -2.4818 1.8243 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3223 -3.9950 -1.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -3.2818 -4.2991 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9225 -2.3542 -4.1771 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3842 -3.1339 -4.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2956 -2.6523 4.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5349 -2.8605 4.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0847 -3.3475 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.3932 2.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9515 -1.6783 1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8091 -0.8106 2.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3632 -0.3859 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 -1.3921 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5074 0.3699 -0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5854 1.5946 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5467 1.3386 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9286 1.3423 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4772 2.8810 2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7261 2.7857 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7909 3.5203 1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6164 3.9967 0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2376 4.0558 0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 2.9955 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 1.9014 2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 1.2468 2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3791 4.1898 2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3021 3.2800 3.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3024 4.9377 1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2941 6.6339 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 8.0494 4.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0768 7.2050 5.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 8.2142 3.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 3.4553 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1143 2.3359 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7433 4.0636 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0887 1.1504 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9306 3.6428 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0913 2.5238 -5.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8381 2.2407 -4.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1003 3.7103 -4.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7407 0.1251 -4.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 0.0946 -2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4159 0.4428 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6416 0.3860 -3.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6441 -1.8832 -2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9320 -2.5971 -3.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 -4.3353 -3.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4886 -4.2344 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8840 -2.6109 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -3.4751 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 -5.0418 2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 -5.2476 1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2835 -6.0840 -0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2101 -6.9792 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9257 -6.5659 -2.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6672 -6.3983 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 -7.6156 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4266 -4.9364 1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3378 -2.4159 2.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 -1.5057 1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 -4.3225 -4.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7651 -2.9176 -5.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8686 -1.7199 -5.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5307 -3.7599 -4.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 -2.4587 -3.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 -3.7884 -3.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 43 42 1 0 0 0 0 12 11 1 0 0 0 0 30 32 1 0 0 0 0 13 6 1 0 0 0 0 32 33 1 0 0 0 0 33 49 1 0 0 0 0 11 9 1 0 0 0 0 47 38 1 0 0 0 0 49 48 1 0 0 0 0 35 48 1 6 0 0 0 35 34 1 0 0 0 0 34 33 1 0 0 0 0 6 7 2 0 0 0 0 46 2 1 0 0 0 0 41 40 1 0 0 0 0 2 1 2 3 0 0 0 9 8 1 0 0 0 0 2 3 1 0 0 0 0 7 8 1 0 0 0 0 3 4 1 0 0 0 0 13 14 1 1 0 0 0 4 5 1 0 0 0 0 41 42 1 0 0 0 0 5 6 1 0 0 0 0 28 30 1 0 0 0 0 40 39 1 0 0 0 0 30 31 1 0 0 0 0 36 37 1 0 0 0 0 38 37 1 6 0 0 0 40 46 1 0 0 0 0 17 23 1 0 0 0 0 36 35 1 0 0 0 0 35 47 1 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 23 21 1 0 0 0 0 21 19 1 0 0 0 0 19 18 2 0 0 0 0 18 17 1 0 0 0 0 16 17 1 0 0 0 0 16 24 2 0 0 0 0 21 22 2 0 0 0 0 24 26 1 0 0 0 0 19 20 1 0 0 0 0 39 38 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 49 50 1 0 0 0 0 38 43 1 0 0 0 0 43 45 1 1 0 0 0 27 28 2 0 0 0 0 43 44 1 0 0 0 0 13 12 1 0 0 0 0 9 10 1 0 0 0 0 41 96 1 0 0 0 0 41 97 1 0 0 0 0 40 95 1 6 0 0 0 42 98 1 0 0 0 0 42 99 1 0 0 0 0 37 93 1 0 0 0 0 37 94 1 0 0 0 0 36 91 1 0 0 0 0 36 92 1 0 0 0 0 12 67 1 0 0 0 0 12 68 1 0 0 0 0 11 65 1 0 0 0 0 11 66 1 0 0 0 0 9 61 1 1 0 0 0 8 59 1 0 0 0 0 8 60 1 0 0 0 0 14 69 1 0 0 0 0 14 70 1 0 0 0 0 15 71 1 0 0 0 0 15 72 1 0 0 0 0 26 81 1 6 0 0 0 27 82 1 0 0 0 0 29 83 1 0 0 0 0 29 84 1 0 0 0 0 29 85 1 0 0 0 0 30 86 1 6 0 0 0 32 88 1 0 0 0 0 32 89 1 0 0 0 0 33 90 1 1 0 0 0 49108 1 6 0 0 0 48106 1 0 0 0 0 48107 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 3 53 1 0 0 0 0 3 54 1 0 0 0 0 4 55 1 0 0 0 0 4 56 1 0 0 0 0 5 57 1 0 0 0 0 5 58 1 0 0 0 0 31 87 1 0 0 0 0 46104 1 0 0 0 0 46105 1 0 0 0 0 17 73 1 6 0 0 0 18 74 1 0 0 0 0 20 75 1 0 0 0 0 20 76 1 0 0 0 0 20 77 1 0 0 0 0 25 78 1 0 0 0 0 25 79 1 0 0 0 0 25 80 1 0 0 0 0 50109 1 0 0 0 0 50110 1 0 0 0 0 50111 1 0 0 0 0 45103 1 0 0 0 0 44100 1 0 0 0 0 44101 1 0 0 0 0 44102 1 0 0 0 0 10 62 1 0 0 0 0 10 63 1 0 0 0 0 10 64 1 0 0 0 0 M END 3D MOL for NP0025540 (Spirolide A)RDKit 3D 111117 0 0 0 0 0 0 0 0999 V2000 0.3309 -2.7280 4.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2112 -2.6526 2.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1515 -2.7793 2.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8840 -1.4519 1.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3946 -0.7034 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3050 0.5011 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4960 0.1612 -0.1063 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6398 1.0311 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8518 1.9050 0.9514 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3318 2.2503 1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0179 3.1879 0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7384 3.0807 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7329 1.9457 0.4225 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3332 2.0493 1.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6558 3.3671 2.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5025 3.6916 1.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4713 4.7360 1.8828 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8240 6.0285 2.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0076 6.3391 3.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5662 7.5138 4.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7848 5.2412 4.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1462 5.1811 5.2404 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0269 4.3011 3.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 3.0754 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8835 3.2521 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 2.1150 -0.4714 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7135 2.5739 -1.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6845 1.8964 -3.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 2.6377 -4.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4411 0.4131 -3.2738 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2939 -0.3081 -2.4058 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0137 -0.0088 -3.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2141 -1.5170 -2.9235 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6047 -1.7503 -2.6233 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8527 -3.1099 -2.9761 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3341 -3.3995 -2.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 -3.5786 -1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3070 -4.1208 -0.9478 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9792 -3.2794 0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6958 -3.5643 0.7555 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7010 -4.9816 1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 -5.9990 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -5.5982 -0.4475 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6942 -6.5931 -1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4726 -5.7264 0.5114 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4411 -2.4818 1.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3223 -3.9950 -1.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -3.2818 -4.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9225 -2.3542 -4.1771 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3842 -3.1339 -4.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2956 -2.6523 4.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5349 -2.8605 4.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0847 -3.3475 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.3932 2.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9515 -1.6783 1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8091 -0.8106 2.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3632 -0.3859 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 -1.3921 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5074 0.3699 -0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5854 1.5946 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5467 1.3386 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9286 1.3423 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4772 2.8810 2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7261 2.7857 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7909 3.5203 1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6164 3.9967 0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2376 4.0558 0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 2.9955 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 1.9014 2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 1.2468 2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3791 4.1898 2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3021 3.2800 3.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3024 4.9377 1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2941 6.6339 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 8.0494 4.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0768 7.2050 5.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 8.2142 3.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 3.4553 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1143 2.3359 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7433 4.0636 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0887 1.1504 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9306 3.6428 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0913 2.5238 -5.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8381 2.2407 -4.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1003 3.7103 -4.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7407 0.1251 -4.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 0.0946 -2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4159 0.4428 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6416 0.3860 -3.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6441 -1.8832 -2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9320 -2.5971 -3.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 -4.3353 -3.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4886 -4.2344 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8840 -2.6109 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -3.4751 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 -5.0418 2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 -5.2476 1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2835 -6.0840 -0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2101 -6.9792 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9257 -6.5659 -2.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6672 -6.3983 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 -7.6156 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4266 -4.9364 1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3378 -2.4159 2.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 -1.5057 1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 -4.3225 -4.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7651 -2.9176 -5.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8686 -1.7199 -5.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5307 -3.7599 -4.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 -2.4587 -3.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 -3.7884 -3.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 43 42 1 0 12 11 1 0 30 32 1 0 13 6 1 0 32 33 1 0 33 49 1 0 11 9 1 0 47 38 1 0 49 48 1 0 35 48 1 6 35 34 1 0 34 33 1 0 6 7 2 0 46 2 1 0 41 40 1 0 2 1 2 3 9 8 1 0 2 3 1 0 7 8 1 0 3 4 1 0 13 14 1 1 4 5 1 0 41 42 1 0 5 6 1 0 28 30 1 0 40 39 1 0 30 31 1 0 36 37 1 0 38 37 1 6 40 46 1 0 17 23 1 0 36 35 1 0 35 47 1 0 13 26 1 0 14 15 1 0 15 16 1 0 23 21 1 0 21 19 1 0 19 18 2 0 18 17 1 0 16 17 1 0 16 24 2 0 21 22 2 0 24 26 1 0 19 20 1 0 39 38 1 0 24 25 1 0 26 27 1 0 49 50 1 0 38 43 1 0 43 45 1 1 27 28 2 0 43 44 1 0 13 12 1 0 9 10 1 0 41 96 1 0 41 97 1 0 40 95 1 6 42 98 1 0 42 99 1 0 37 93 1 0 37 94 1 0 36 91 1 0 36 92 1 0 12 67 1 0 12 68 1 0 11 65 1 0 11 66 1 0 9 61 1 1 8 59 1 0 8 60 1 0 14 69 1 0 14 70 1 0 15 71 1 0 15 72 1 0 26 81 1 6 27 82 1 0 29 83 1 0 29 84 1 0 29 85 1 0 30 86 1 6 32 88 1 0 32 89 1 0 33 90 1 1 49108 1 6 48106 1 0 48107 1 0 1 51 1 0 1 52 1 0 3 53 1 0 3 54 1 0 4 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 31 87 1 0 46104 1 0 46105 1 0 17 73 1 6 18 74 1 0 20 75 1 0 20 76 1 0 20 77 1 0 25 78 1 0 25 79 1 0 25 80 1 0 50109 1 0 50110 1 0 50111 1 0 45103 1 0 44100 1 0 44101 1 0 44102 1 0 10 62 1 0 10 63 1 0 10 64 1 0 M END 3D SDF for NP0025540 (Spirolide A)Mrv1652306192119383D 111117 0 0 0 0 999 V2000 0.3309 -2.7280 4.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2112 -2.6526 2.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1515 -2.7793 2.0458 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8840 -1.4519 1.8151 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3946 -0.7034 0.5731 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3050 0.5011 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4960 0.1612 -0.1063 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6398 1.0311 -0.2867 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8518 1.9050 0.9514 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3318 2.2503 1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0179 3.1879 0.8928 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7384 3.0807 0.0642 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7329 1.9457 0.4225 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3332 2.0493 1.9149 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6558 3.3671 2.2606 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5025 3.6916 1.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4713 4.7360 1.8828 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8240 6.0285 2.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0076 6.3391 3.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5662 7.5138 4.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7848 5.2412 4.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1462 5.1811 5.2404 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0269 4.3011 3.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 3.0754 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8835 3.2521 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 2.1150 -0.4714 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7135 2.5739 -1.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6845 1.8964 -3.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 2.6377 -4.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4411 0.4131 -3.2738 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2939 -0.3081 -2.4058 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0137 -0.0088 -3.0650 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2141 -1.5170 -2.9235 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6047 -1.7503 -2.6233 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8527 -3.1099 -2.9761 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3341 -3.3995 -2.9990 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6279 -3.5786 -1.5245 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3070 -4.1208 -0.9478 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9792 -3.2794 0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6958 -3.5643 0.7555 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7010 -4.9816 1.3312 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0983 -5.9990 0.2619 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4042 -5.5982 -0.4475 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6942 -6.5931 -1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4726 -5.7264 0.5114 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4411 -2.4818 1.8243 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3223 -3.9950 -1.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -3.2818 -4.2991 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9225 -2.3542 -4.1771 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3842 -3.1339 -4.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2956 -2.6523 4.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5349 -2.8605 4.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0847 -3.3475 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.3932 2.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9515 -1.6783 1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8091 -0.8106 2.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3632 -0.3859 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 -1.3921 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5074 0.3699 -0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5854 1.5946 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5467 1.3386 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9286 1.3423 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4772 2.8810 2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7261 2.7857 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7909 3.5203 1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6164 3.9967 0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2376 4.0558 0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 2.9955 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 1.9014 2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 1.2468 2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3791 4.1898 2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3021 3.2800 3.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3024 4.9377 1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2941 6.6339 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 8.0494 4.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0768 7.2050 5.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 8.2142 3.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 3.4553 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1143 2.3359 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7433 4.0636 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0887 1.1504 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9306 3.6428 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0913 2.5238 -5.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8381 2.2407 -4.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1003 3.7103 -4.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7407 0.1251 -4.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 0.0946 -2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4159 0.4428 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6416 0.3860 -3.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6441 -1.8832 -2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9320 -2.5971 -3.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 -4.3353 -3.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4886 -4.2344 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8840 -2.6109 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -3.4751 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 -5.0418 2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 -5.2476 1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2835 -6.0840 -0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2101 -6.9792 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9257 -6.5659 -2.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6672 -6.3983 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 -7.6156 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4266 -4.9364 1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3378 -2.4159 2.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 -1.5057 1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 -4.3225 -4.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7651 -2.9176 -5.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8686 -1.7199 -5.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5307 -3.7599 -4.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 -2.4587 -3.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 -3.7884 -3.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 43 42 1 0 0 0 0 12 11 1 0 0 0 0 30 32 1 0 0 0 0 13 6 1 0 0 0 0 32 33 1 0 0 0 0 33 49 1 0 0 0 0 11 9 1 0 0 0 0 47 38 1 0 0 0 0 49 48 1 0 0 0 0 35 48 1 6 0 0 0 35 34 1 0 0 0 0 34 33 1 0 0 0 0 6 7 2 0 0 0 0 46 2 1 0 0 0 0 41 40 1 0 0 0 0 2 1 2 3 0 0 0 9 8 1 0 0 0 0 2 3 1 0 0 0 0 7 8 1 0 0 0 0 3 4 1 0 0 0 0 13 14 1 1 0 0 0 4 5 1 0 0 0 0 41 42 1 0 0 0 0 5 6 1 0 0 0 0 28 30 1 0 0 0 0 40 39 1 0 0 0 0 30 31 1 0 0 0 0 36 37 1 0 0 0 0 38 37 1 6 0 0 0 40 46 1 0 0 0 0 17 23 1 0 0 0 0 36 35 1 0 0 0 0 35 47 1 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 23 21 1 0 0 0 0 21 19 1 0 0 0 0 19 18 2 0 0 0 0 18 17 1 0 0 0 0 16 17 1 0 0 0 0 16 24 2 0 0 0 0 21 22 2 0 0 0 0 24 26 1 0 0 0 0 19 20 1 0 0 0 0 39 38 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 49 50 1 0 0 0 0 38 43 1 0 0 0 0 43 45 1 1 0 0 0 27 28 2 0 0 0 0 43 44 1 0 0 0 0 13 12 1 0 0 0 0 9 10 1 0 0 0 0 41 96 1 0 0 0 0 41 97 1 0 0 0 0 40 95 1 6 0 0 0 42 98 1 0 0 0 0 42 99 1 0 0 0 0 37 93 1 0 0 0 0 37 94 1 0 0 0 0 36 91 1 0 0 0 0 36 92 1 0 0 0 0 12 67 1 0 0 0 0 12 68 1 0 0 0 0 11 65 1 0 0 0 0 11 66 1 0 0 0 0 9 61 1 1 0 0 0 8 59 1 0 0 0 0 8 60 1 0 0 0 0 14 69 1 0 0 0 0 14 70 1 0 0 0 0 15 71 1 0 0 0 0 15 72 1 0 0 0 0 26 81 1 6 0 0 0 27 82 1 0 0 0 0 29 83 1 0 0 0 0 29 84 1 0 0 0 0 29 85 1 0 0 0 0 30 86 1 6 0 0 0 32 88 1 0 0 0 0 32 89 1 0 0 0 0 33 90 1 1 0 0 0 49108 1 6 0 0 0 48106 1 0 0 0 0 48107 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 3 53 1 0 0 0 0 3 54 1 0 0 0 0 4 55 1 0 0 0 0 4 56 1 0 0 0 0 5 57 1 0 0 0 0 5 58 1 0 0 0 0 31 87 1 0 0 0 0 46104 1 0 0 0 0 46105 1 0 0 0 0 17 73 1 6 0 0 0 18 74 1 0 0 0 0 20 75 1 0 0 0 0 20 76 1 0 0 0 0 20 77 1 0 0 0 0 25 78 1 0 0 0 0 25 79 1 0 0 0 0 25 80 1 0 0 0 0 50109 1 0 0 0 0 50110 1 0 0 0 0 50111 1 0 0 0 0 45103 1 0 0 0 0 44100 1 0 0 0 0 44101 1 0 0 0 0 44102 1 0 0 0 0 10 62 1 0 0 0 0 10 63 1 0 0 0 0 10 64 1 0 0 0 0 M END > <DATABASE_ID> NP0025540 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])\C(=C([H])/[C@@]2([H])C(=C(C([H])([H])C([H])([H])[C@]22C(=NC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[C@@]2([H])O[C@]3(O[C@@]4(O[C@@]([H])(C1([H])[H])[C@]([H])(C([H])([H])[H])C4([H])[H])C([H])([H])C3([H])[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]1([H])OC(=O)C(=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C42H61NO7/c1-25-9-8-10-37-40(15-11-26(2)24-43-37)16-13-32(36-21-28(4)38(45)47-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(49-35)17-18-42(50-41)39(7,46)14-12-31(19-25)48-42/h20-21,26,29,31,33-36,44,46H,1,8-19,22-24H2,2-7H3/b27-20-/t26-,29-,31+,33+,34-,35+,36-,39+,40+,41+,42-/m1/s1 > <INCHI_KEY> NLUTVFJROHNTFD-OWPHVVKCSA-N > <FORMULA> C42H61NO7 > <MOLECULAR_WEIGHT> 691.95 > <EXACT_MASS> 691.444803308 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 111 > <JCHEM_AVERAGE_POLARIZABILITY> 79.30475324483194 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (5R)-5-[(1R,4S,6R,7S,9R,10Z,12S,17S,20R,29S,32S)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1^{1,4}.1^{4,7}.0^{12,17}.0^{17,23}]pentatriaconta-10,13,22-trien-14-yl]-3-methyl-2,5-dihydrofuran-2-one > <ALOGPS_LOGP> 4.73 > <JCHEM_LOGP> 7.189365315333334 > <ALOGPS_LOGS> -6.11 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 13.759263516649646 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.020586283933103 > <JCHEM_PKA_STRONGEST_BASIC> 8.320375904901754 > <JCHEM_POLAR_SURFACE_AREA> 106.81000000000002 > <JCHEM_REFRACTIVITY> 195.93419999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.36e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (5R)-5-[(1R,4S,6R,7S,9R,10Z,12S,17S,20R,29S,32S)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1^{1,4}.1^{4,7}.0^{12,17}.0^{17,23}]pentatriaconta-10,13,22-trien-14-yl]-3-methyl-5H-furan-2-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025540 (Spirolide A)RDKit 3D 111117 0 0 0 0 0 0 0 0999 V2000 0.3309 -2.7280 4.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2112 -2.6526 2.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1515 -2.7793 2.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8840 -1.4519 1.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3946 -0.7034 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3050 0.5011 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4960 0.1612 -0.1063 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6398 1.0311 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8518 1.9050 0.9514 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3318 2.2503 1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0179 3.1879 0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7384 3.0807 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7329 1.9457 0.4225 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3332 2.0493 1.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6558 3.3671 2.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5025 3.6916 1.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4713 4.7360 1.8828 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8240 6.0285 2.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0076 6.3391 3.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5662 7.5138 4.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7848 5.2412 4.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1462 5.1811 5.2404 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0269 4.3011 3.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 3.0754 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8835 3.2521 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 2.1150 -0.4714 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7135 2.5739 -1.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6845 1.8964 -3.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 2.6377 -4.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4411 0.4131 -3.2738 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2939 -0.3081 -2.4058 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0137 -0.0088 -3.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2141 -1.5170 -2.9235 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6047 -1.7503 -2.6233 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8527 -3.1099 -2.9761 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3341 -3.3995 -2.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 -3.5786 -1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3070 -4.1208 -0.9478 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9792 -3.2794 0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6958 -3.5643 0.7555 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7010 -4.9816 1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 -5.9990 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -5.5982 -0.4475 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6942 -6.5931 -1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4726 -5.7264 0.5114 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4411 -2.4818 1.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3223 -3.9950 -1.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -3.2818 -4.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9225 -2.3542 -4.1771 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3842 -3.1339 -4.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2956 -2.6523 4.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5349 -2.8605 4.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0847 -3.3475 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -3.3932 2.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9515 -1.6783 1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8091 -0.8106 2.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3632 -0.3859 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 -1.3921 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5074 0.3699 -0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5854 1.5946 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5467 1.3386 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9286 1.3423 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4772 2.8810 2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7261 2.7857 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7909 3.5203 1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6164 3.9967 0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2376 4.0558 0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 2.9955 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 1.9014 2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 1.2468 2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3791 4.1898 2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3021 3.2800 3.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3024 4.9377 1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2941 6.6339 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 8.0494 4.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0768 7.2050 5.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 8.2142 3.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 3.4553 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1143 2.3359 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7433 4.0636 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0887 1.1504 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9306 3.6428 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0913 2.5238 -5.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8381 2.2407 -4.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1003 3.7103 -4.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7407 0.1251 -4.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 0.0946 -2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4159 0.4428 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6416 0.3860 -3.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6441 -1.8832 -2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9320 -2.5971 -3.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 -4.3353 -3.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4886 -4.2344 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8840 -2.6109 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -3.4751 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 -5.0418 2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 -5.2476 1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2835 -6.0840 -0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2101 -6.9792 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9257 -6.5659 -2.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6672 -6.3983 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 -7.6156 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4266 -4.9364 1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3378 -2.4159 2.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 -1.5057 1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 -4.3225 -4.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7651 -2.9176 -5.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8686 -1.7199 -5.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5307 -3.7599 -4.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 -2.4587 -3.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 -3.7884 -3.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 43 42 1 0 12 11 1 0 30 32 1 0 13 6 1 0 32 33 1 0 33 49 1 0 11 9 1 0 47 38 1 0 49 48 1 0 35 48 1 6 35 34 1 0 34 33 1 0 6 7 2 0 46 2 1 0 41 40 1 0 2 1 2 3 9 8 1 0 2 3 1 0 7 8 1 0 3 4 1 0 13 14 1 1 4 5 1 0 41 42 1 0 5 6 1 0 28 30 1 0 40 39 1 0 30 31 1 0 36 37 1 0 38 37 1 6 40 46 1 0 17 23 1 0 36 35 1 0 35 47 1 0 13 26 1 0 14 15 1 0 15 16 1 0 23 21 1 0 21 19 1 0 19 18 2 0 18 17 1 0 16 17 1 0 16 24 2 0 21 22 2 0 24 26 1 0 19 20 1 0 39 38 1 0 24 25 1 0 26 27 1 0 49 50 1 0 38 43 1 0 43 45 1 1 27 28 2 0 43 44 1 0 13 12 1 0 9 10 1 0 41 96 1 0 41 97 1 0 40 95 1 6 42 98 1 0 42 99 1 0 37 93 1 0 37 94 1 0 36 91 1 0 36 92 1 0 12 67 1 0 12 68 1 0 11 65 1 0 11 66 1 0 9 61 1 1 8 59 1 0 8 60 1 0 14 69 1 0 14 70 1 0 15 71 1 0 15 72 1 0 26 81 1 6 27 82 1 0 29 83 1 0 29 84 1 0 29 85 1 0 30 86 1 6 32 88 1 0 32 89 1 0 33 90 1 1 49108 1 6 48106 1 0 48107 1 0 1 51 1 0 1 52 1 0 3 53 1 0 3 54 1 0 4 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 31 87 1 0 46104 1 0 46105 1 0 17 73 1 6 18 74 1 0 20 75 1 0 20 76 1 0 20 77 1 0 25 78 1 0 25 79 1 0 25 80 1 0 50109 1 0 50110 1 0 50111 1 0 45103 1 0 44100 1 0 44101 1 0 44102 1 0 10 62 1 0 10 63 1 0 10 64 1 0 M END PDB for NP0025540 (Spirolide A)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 0.331 -2.728 4.033 0.00 0.00 C+0 HETATM 2 C UNK 0 0.211 -2.653 2.695 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.151 -2.779 2.046 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.884 -1.452 1.815 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.395 -0.703 0.573 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.305 0.501 0.241 0.00 0.00 C+0 HETATM 7 N UNK 0 -3.496 0.161 -0.106 0.00 0.00 N+0 HETATM 8 C UNK 0 -4.640 1.031 -0.287 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.852 1.905 0.951 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.332 2.250 1.135 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.018 3.188 0.893 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.738 3.081 0.064 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.733 1.946 0.423 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.333 2.049 1.915 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.656 3.367 2.261 0.00 0.00 C+0 HETATM 16 C UNK 0 0.502 3.692 1.341 0.00 0.00 C+0 HETATM 17 C UNK 0 1.471 4.736 1.883 0.00 0.00 C+0 HETATM 18 C UNK 0 0.824 6.029 2.209 0.00 0.00 C+0 HETATM 19 C UNK 0 1.008 6.339 3.491 0.00 0.00 C+0 HETATM 20 C UNK 0 0.566 7.514 4.271 0.00 0.00 C+0 HETATM 21 C UNK 0 1.785 5.241 4.080 0.00 0.00 C+0 HETATM 22 O UNK 0 2.146 5.181 5.240 0.00 0.00 O+0 HETATM 23 O UNK 0 2.027 4.301 3.125 0.00 0.00 O+0 HETATM 24 C UNK 0 0.642 3.075 0.137 0.00 0.00 C+0 HETATM 25 C UNK 0 1.884 3.252 -0.716 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.419 2.115 -0.471 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.714 2.574 -1.908 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.685 1.896 -3.079 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.944 2.638 -4.369 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.441 0.413 -3.274 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.294 -0.308 -2.406 0.00 0.00 O+0 HETATM 32 C UNK 0 1.014 -0.009 -3.065 0.00 0.00 C+0 HETATM 33 C UNK 0 1.214 -1.517 -2.924 0.00 0.00 C+0 HETATM 34 O UNK 0 2.605 -1.750 -2.623 0.00 0.00 O+0 HETATM 35 C UNK 0 2.853 -3.110 -2.976 0.00 0.00 C+0 HETATM 36 C UNK 0 4.334 -3.400 -2.999 0.00 0.00 C+0 HETATM 37 C UNK 0 4.628 -3.579 -1.525 0.00 0.00 C+0 HETATM 38 C UNK 0 3.307 -4.121 -0.948 0.00 0.00 C+0 HETATM 39 O UNK 0 2.979 -3.279 0.174 0.00 0.00 O+0 HETATM 40 C UNK 0 1.696 -3.564 0.756 0.00 0.00 C+0 HETATM 41 C UNK 0 1.701 -4.982 1.331 0.00 0.00 C+0 HETATM 42 C UNK 0 2.098 -5.999 0.262 0.00 0.00 C+0 HETATM 43 C UNK 0 3.404 -5.598 -0.448 0.00 0.00 C+0 HETATM 44 C UNK 0 3.694 -6.593 -1.575 0.00 0.00 C+0 HETATM 45 O UNK 0 4.473 -5.726 0.511 0.00 0.00 O+0 HETATM 46 C UNK 0 1.441 -2.482 1.824 0.00 0.00 C+0 HETATM 47 O UNK 0 2.322 -3.995 -1.988 0.00 0.00 O+0 HETATM 48 C UNK 0 2.135 -3.282 -4.299 0.00 0.00 C+0 HETATM 49 C UNK 0 0.923 -2.354 -4.177 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.384 -3.134 -4.071 0.00 0.00 C+0 HETATM 51 H UNK 0 1.296 -2.652 4.526 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.535 -2.861 4.675 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.085 -3.348 1.112 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.787 -3.393 2.700 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.951 -1.678 1.699 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.809 -0.811 2.701 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.363 -0.386 0.713 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.415 -1.392 -0.277 0.00 0.00 H+0 HETATM 59 H UNK 0 -5.507 0.370 -0.403 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.585 1.595 -1.224 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.547 1.339 1.842 0.00 0.00 H+0 HETATM 62 H UNK 0 -6.929 1.342 1.272 0.00 0.00 H+0 HETATM 63 H UNK 0 -6.477 2.881 2.018 0.00 0.00 H+0 HETATM 64 H UNK 0 -6.726 2.786 0.264 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.791 3.520 1.913 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.616 3.997 0.452 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.238 4.056 0.125 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.037 2.995 -0.987 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.203 1.901 2.567 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.635 1.247 2.183 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.379 4.190 2.249 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.302 3.280 3.295 0.00 0.00 H+0 HETATM 73 H UNK 0 2.302 4.938 1.203 0.00 0.00 H+0 HETATM 74 H UNK 0 0.294 6.634 1.489 0.00 0.00 H+0 HETATM 75 H UNK 0 1.428 8.049 4.681 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.077 7.205 5.101 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.001 8.214 3.649 0.00 0.00 H+0 HETATM 78 H UNK 0 2.779 3.455 -0.123 0.00 0.00 H+0 HETATM 79 H UNK 0 2.114 2.336 -1.265 0.00 0.00 H+0 HETATM 80 H UNK 0 1.743 4.064 -1.437 0.00 0.00 H+0 HETATM 81 H UNK 0 0.089 1.150 -0.535 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.931 3.643 -1.969 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.091 2.524 -5.047 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.838 2.241 -4.861 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.100 3.710 -4.214 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.741 0.125 -4.289 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.181 0.095 -2.439 0.00 0.00 H+0 HETATM 88 H UNK 0 1.416 0.443 -2.153 0.00 0.00 H+0 HETATM 89 H UNK 0 1.642 0.386 -3.874 0.00 0.00 H+0 HETATM 90 H UNK 0 0.644 -1.883 -2.060 0.00 0.00 H+0 HETATM 91 H UNK 0 4.932 -2.597 -3.441 0.00 0.00 H+0 HETATM 92 H UNK 0 4.542 -4.335 -3.530 0.00 0.00 H+0 HETATM 93 H UNK 0 5.489 -4.234 -1.363 0.00 0.00 H+0 HETATM 94 H UNK 0 4.884 -2.611 -1.075 0.00 0.00 H+0 HETATM 95 H UNK 0 0.927 -3.475 -0.021 0.00 0.00 H+0 HETATM 96 H UNK 0 2.415 -5.042 2.162 0.00 0.00 H+0 HETATM 97 H UNK 0 0.717 -5.248 1.731 0.00 0.00 H+0 HETATM 98 H UNK 0 1.284 -6.084 -0.468 0.00 0.00 H+0 HETATM 99 H UNK 0 2.210 -6.979 0.742 0.00 0.00 H+0 HETATM 100 H UNK 0 2.926 -6.566 -2.353 0.00 0.00 H+0 HETATM 101 H UNK 0 4.667 -6.398 -2.037 0.00 0.00 H+0 HETATM 102 H UNK 0 3.748 -7.616 -1.183 0.00 0.00 H+0 HETATM 103 H UNK 0 4.427 -4.936 1.084 0.00 0.00 H+0 HETATM 104 H UNK 0 2.338 -2.416 2.458 0.00 0.00 H+0 HETATM 105 H UNK 0 1.401 -1.506 1.327 0.00 0.00 H+0 HETATM 106 H UNK 0 1.867 -4.322 -4.508 0.00 0.00 H+0 HETATM 107 H UNK 0 2.765 -2.918 -5.120 0.00 0.00 H+0 HETATM 108 H UNK 0 0.869 -1.720 -5.070 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.531 -3.760 -4.958 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.241 -2.459 -3.998 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.391 -3.788 -3.193 0.00 0.00 H+0 CONECT 1 2 51 52 CONECT 2 46 1 3 CONECT 3 2 4 53 54 CONECT 4 3 5 55 56 CONECT 5 4 6 57 58 CONECT 6 13 7 5 CONECT 7 6 8 CONECT 8 9 7 59 60 CONECT 9 11 8 10 61 CONECT 10 9 62 63 64 CONECT 11 12 9 65 66 CONECT 12 11 13 67 68 CONECT 13 6 14 26 12 CONECT 14 13 15 69 70 CONECT 15 14 16 71 72 CONECT 16 15 17 24 CONECT 17 23 18 16 73 CONECT 18 19 17 74 CONECT 19 21 18 20 CONECT 20 19 75 76 77 CONECT 21 23 19 22 CONECT 22 21 CONECT 23 17 21 CONECT 24 16 26 25 CONECT 25 24 78 79 80 CONECT 26 13 24 27 81 CONECT 27 26 28 82 CONECT 28 29 30 27 CONECT 29 28 83 84 85 CONECT 30 32 28 31 86 CONECT 31 30 87 CONECT 32 30 33 88 89 CONECT 33 32 49 34 90 CONECT 34 35 33 CONECT 35 48 34 36 47 CONECT 36 37 35 91 92 CONECT 37 36 38 93 94 CONECT 38 47 37 39 43 CONECT 39 40 38 CONECT 40 41 39 46 95 CONECT 41 40 42 96 97 CONECT 42 43 41 98 99 CONECT 43 42 38 45 44 CONECT 44 43 100 101 102 CONECT 45 43 103 CONECT 46 2 40 104 105 CONECT 47 38 35 CONECT 48 49 35 106 107 CONECT 49 33 48 50 108 CONECT 50 49 109 110 111 CONECT 51 1 CONECT 52 1 CONECT 53 3 CONECT 54 3 CONECT 55 4 CONECT 56 4 CONECT 57 5 CONECT 58 5 CONECT 59 8 CONECT 60 8 CONECT 61 9 CONECT 62 10 CONECT 63 10 CONECT 64 10 CONECT 65 11 CONECT 66 11 CONECT 67 12 CONECT 68 12 CONECT 69 14 CONECT 70 14 CONECT 71 15 CONECT 72 15 CONECT 73 17 CONECT 74 18 CONECT 75 20 CONECT 76 20 CONECT 77 20 CONECT 78 25 CONECT 79 25 CONECT 80 25 CONECT 81 26 CONECT 82 27 CONECT 83 29 CONECT 84 29 CONECT 85 29 CONECT 86 30 CONECT 87 31 CONECT 88 32 CONECT 89 32 CONECT 90 33 CONECT 91 36 CONECT 92 36 CONECT 93 37 CONECT 94 37 CONECT 95 40 CONECT 96 41 CONECT 97 41 CONECT 98 42 CONECT 99 42 CONECT 100 44 CONECT 101 44 CONECT 102 44 CONECT 103 45 CONECT 104 46 CONECT 105 46 CONECT 106 48 CONECT 107 48 CONECT 108 49 CONECT 109 50 CONECT 110 50 CONECT 111 50 MASTER 0 0 0 0 0 0 0 0 111 0 234 0 END SMILES for NP0025540 (Spirolide A)[H]O[C@@]1([H])\C(=C([H])/[C@@]2([H])C(=C(C([H])([H])C([H])([H])[C@]22C(=NC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[C@@]2([H])O[C@]3(O[C@@]4(O[C@@]([H])(C1([H])[H])[C@]([H])(C([H])([H])[H])C4([H])[H])C([H])([H])C3([H])[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]1([H])OC(=O)C(=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0025540 (Spirolide A)InChI=1S/C42H61NO7/c1-25-9-8-10-37-40(15-11-26(2)24-43-37)16-13-32(36-21-28(4)38(45)47-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(49-35)17-18-42(50-41)39(7,46)14-12-31(19-25)48-42/h20-21,26,29,31,33-36,44,46H,1,8-19,22-24H2,2-7H3/b27-20-/t26-,29-,31+,33+,34-,35+,36-,39+,40+,41+,42-/m1/s1 3D Structure for NP0025540 (Spirolide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C42H61NO7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 691.9500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 691.44480 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (5R)-5-[(1R,4S,6R,7S,9R,10Z,12S,17S,20R,29S,32S)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1^{1,4}.1^{4,7}.0^{12,17}.0^{17,23}]pentatriaconta-10,13,22-trien-14-yl]-3-methyl-2,5-dihydrofuran-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (5R)-5-[(1R,4S,6R,7S,9R,10Z,12S,17S,20R,29S,32S)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1^{1,4}.1^{4,7}.0^{12,17}.0^{17,23}]pentatriaconta-10,13,22-trien-14-yl]-3-methyl-5H-furan-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])\C(=C([H])/[C@@]2([H])C(=C(C([H])([H])C([H])([H])[C@]22C(=NC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[C@@]2([H])O[C@]3(O[C@@]4(O[C@@]([H])(C1([H])[H])[C@]([H])(C([H])([H])[H])C4([H])[H])C([H])([H])C3([H])[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]1([H])OC(=O)C(=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C42H61NO7/c1-25-9-8-10-37-40(15-11-26(2)24-43-37)16-13-32(36-21-28(4)38(45)47-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(49-35)17-18-42(50-41)39(7,46)14-12-31(19-25)48-42/h20-21,26,29,31,33-36,44,46H,1,8-19,22-24H2,2-7H3/b27-20-/t26-,29-,31+,33+,34-,35+,36-,39+,40+,41+,42-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NLUTVFJROHNTFD-OWPHVVKCSA-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 |
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