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Showing NP-Card for ceposide A (NP0041103)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 23:06:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:15:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0041103 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | ceposide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | ceposide A is found in Allium cepa L. It was first documented in 2012 (PMID: 22169018). Based on a literature review very few articles have been published on Ceposide A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0041103 (ceposide A)Mrv1652306212101063D 134141 0 0 0 0 999 V2000 4.7907 -2.3948 2.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1344 -1.8127 1.2435 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3619 -0.6156 1.0782 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6146 0.0658 -0.1518 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9651 0.5305 -0.2081 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1410 1.8566 0.3446 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6136 2.2290 0.1825 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0264 2.0610 -1.1865 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8183 3.6944 0.5778 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4336 4.5274 -0.5242 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0490 4.0617 1.8623 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9103 5.0762 1.6706 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3241 5.3877 2.9371 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5990 2.8931 2.5749 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7700 1.9845 1.8444 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3977 2.3660 1.9365 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8048 1.9993 3.1832 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3004 2.3074 3.1134 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0704 3.8161 2.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5815 1.7508 4.3579 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0552 1.6492 4.2126 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4926 0.2691 3.8048 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1352 -0.7039 4.7746 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9264 0.3580 3.8003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3973 -0.7289 3.0101 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7477 -0.4304 2.3457 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5150 -0.8949 0.9102 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5307 -0.5193 -0.1759 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9236 -1.0338 0.2026 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8977 -0.9425 -0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5595 -0.7939 -2.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6471 -0.6868 -3.2598 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4612 -1.7199 -4.3662 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4218 -1.5049 -5.3995 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0589 -1.6666 -4.9599 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9673 -1.8227 -3.8860 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6672 -1.7197 -4.4804 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2908 -2.7930 -5.3503 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3883 -4.0703 -4.6981 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2457 -4.3681 -3.8961 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0291 -4.6129 -4.7935 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9130 -6.0045 -5.1275 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1286 -3.8241 -6.1055 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1843 -3.5615 -6.6271 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8620 -2.5058 -5.8830 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9028 -1.7715 -7.1176 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1010 -0.7566 -2.7195 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8187 0.6707 -3.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0761 -1.1135 -1.5486 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5878 -0.7549 -1.8421 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6262 -1.0701 -0.6835 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0827 -0.4001 0.6174 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9880 1.1418 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3632 -0.9310 1.8903 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1101 -0.2049 2.3876 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1133 -1.1159 2.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3204 -0.8472 -1.3635 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9206 -1.1824 -1.4667 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1001 -2.1566 -1.2407 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6945 -3.0731 -2.2733 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 -2.8177 0.1195 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6979 -3.9675 0.2374 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7332 -2.6743 2.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3963 -3.2775 2.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9582 -1.6488 3.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2008 -1.5531 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9163 0.9096 -0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5278 2.5288 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2408 1.5681 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7426 1.1584 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8900 3.8723 0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7959 4.0748 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7660 4.5285 2.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1173 4.6905 1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2820 6.0118 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1732 4.5285 3.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9064 1.0065 2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2817 2.5513 4.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9521 0.9269 3.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9095 1.8287 2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 4.1977 2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4674 4.3675 3.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0066 4.0535 2.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9916 0.7725 4.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 2.4125 5.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3377 2.4148 3.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3765 1.8930 5.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 -0.3391 5.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 -1.6210 3.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0103 0.6312 2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5522 -0.9973 2.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4968 -1.9980 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5955 0.5716 -0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8801 -2.0776 0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3073 -0.4447 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9472 -0.9955 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6455 -0.8177 -2.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6608 0.3250 -3.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6454 -2.7232 -3.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2518 -0.6316 -5.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9831 -2.4602 -5.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9079 -0.7415 -5.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0716 -2.8181 -3.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9742 -2.8124 -6.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0649 -3.5417 -3.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4779 -5.2584 -3.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1135 -4.3648 -4.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7971 -6.3142 -5.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6412 -4.4069 -6.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 -4.4297 -6.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3045 -1.8747 -5.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9913 -1.8216 -7.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8410 1.4100 -2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8434 0.7409 -3.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5528 0.9938 -3.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1028 -2.2084 -1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4919 0.3069 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2239 -1.3000 -2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5778 -2.1594 -0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6122 -0.7450 -0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1634 1.6640 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7052 1.5475 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9978 1.4405 0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 -2.0091 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0944 0.6630 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0011 -0.6270 2.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 -2.0499 2.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 -1.3794 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5954 -0.3483 -2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 -0.3503 -1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1736 -1.9831 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7270 -2.9437 -2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8175 -3.1733 0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6102 -4.4426 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 49 50 1 0 0 0 0 52 53 1 6 0 0 0 28 49 1 0 0 0 0 50 51 1 0 0 0 0 28 27 1 0 0 0 0 31 32 1 0 0 0 0 47 36 1 0 0 0 0 36 35 1 0 0 0 0 35 33 1 0 0 0 0 33 32 1 0 0 0 0 57 59 1 0 0 0 0 59 61 1 0 0 0 0 61 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 57 1 0 0 0 0 4 5 1 0 0 0 0 2 1 1 0 0 0 0 61 62 1 0 0 0 0 59 60 1 0 0 0 0 54 25 1 0 0 0 0 52 51 1 0 0 0 0 52 27 1 0 0 0 0 28 29 1 0 0 0 0 49 47 1 0 0 0 0 31 30 2 0 0 0 0 25 24 1 0 0 0 0 24 22 1 0 0 0 0 15 6 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 9 11 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 9 10 1 0 0 0 0 7 8 1 0 0 0 0 6 5 1 0 0 0 0 22 55 1 0 0 0 0 11 12 1 0 0 0 0 54 55 1 0 0 0 0 12 13 1 0 0 0 0 30 29 1 0 0 0 0 55 56 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 1 0 0 0 27 26 1 0 0 0 0 36 37 1 0 0 0 0 21 20 1 0 0 0 0 20 18 1 0 0 0 0 25 26 1 0 0 0 0 18 17 1 0 0 0 0 54 52 1 0 0 0 0 17 16 1 0 0 0 0 47 48 1 6 0 0 0 38 45 1 0 0 0 0 45 43 1 0 0 0 0 43 41 1 0 0 0 0 41 40 1 0 0 0 0 40 39 1 0 0 0 0 39 38 1 0 0 0 0 41 42 1 0 0 0 0 43 44 1 0 0 0 0 18 19 1 0 0 0 0 33 34 1 0 0 0 0 31 47 1 0 0 0 0 45 46 1 0 0 0 0 57 58 1 0 0 0 0 15 16 1 0 0 0 0 38 37 1 0 0 0 0 32 97 1 0 0 0 0 32 98 1 0 0 0 0 50117 1 0 0 0 0 50118 1 0 0 0 0 51119 1 0 0 0 0 51120 1 0 0 0 0 53121 1 0 0 0 0 53122 1 0 0 0 0 53123 1 0 0 0 0 28 93 1 6 0 0 0 49116 1 1 0 0 0 30 96 1 0 0 0 0 29 94 1 0 0 0 0 29 95 1 0 0 0 0 26 90 1 0 0 0 0 26 91 1 0 0 0 0 27 92 1 1 0 0 0 48113 1 0 0 0 0 48114 1 0 0 0 0 48115 1 0 0 0 0 36103 1 1 0 0 0 35101 1 0 0 0 0 35102 1 0 0 0 0 33 99 1 1 0 0 0 54124 1 6 0 0 0 25 89 1 1 0 0 0 55125 1 6 0 0 0 21 86 1 0 0 0 0 21 87 1 0 0 0 0 20 84 1 0 0 0 0 20 85 1 0 0 0 0 18 80 1 6 0 0 0 17 78 1 0 0 0 0 17 79 1 0 0 0 0 19 81 1 0 0 0 0 19 82 1 0 0 0 0 19 83 1 0 0 0 0 58130 1 0 0 0 0 57129 1 6 0 0 0 2 66 1 1 0 0 0 1 63 1 0 0 0 0 1 64 1 0 0 0 0 1 65 1 0 0 0 0 4 67 1 6 0 0 0 61133 1 6 0 0 0 62134 1 0 0 0 0 59131 1 6 0 0 0 60132 1 0 0 0 0 10 72 1 0 0 0 0 15 77 1 1 0 0 0 9 71 1 1 0 0 0 7 69 1 1 0 0 0 8 70 1 0 0 0 0 6 68 1 6 0 0 0 11 73 1 1 0 0 0 12 74 1 0 0 0 0 12 75 1 0 0 0 0 13 76 1 0 0 0 0 56126 1 0 0 0 0 56127 1 0 0 0 0 56128 1 0 0 0 0 23 88 1 0 0 0 0 38104 1 6 0 0 0 41107 1 1 0 0 0 42108 1 0 0 0 0 43109 1 6 0 0 0 44110 1 0 0 0 0 45111 1 1 0 0 0 40105 1 0 0 0 0 40106 1 0 0 0 0 34100 1 0 0 0 0 46112 1 0 0 0 0 M END 3D MOL for NP0041103 (ceposide A)RDKit 3D 134141 0 0 0 0 0 0 0 0999 V2000 4.7907 -2.3948 2.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1344 -1.8127 1.2435 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3619 -0.6156 1.0782 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6146 0.0658 -0.1518 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9651 0.5305 -0.2081 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1410 1.8566 0.3446 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6136 2.2290 0.1825 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0264 2.0610 -1.1865 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8183 3.6944 0.5778 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4336 4.5274 -0.5242 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0490 4.0617 1.8623 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9103 5.0762 1.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3241 5.3877 2.9371 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5990 2.8931 2.5749 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7700 1.9845 1.8444 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3977 2.3660 1.9365 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8048 1.9993 3.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3004 2.3074 3.1134 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0704 3.8161 2.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5815 1.7508 4.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0552 1.6492 4.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4926 0.2691 3.8048 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1352 -0.7039 4.7746 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9264 0.3580 3.8003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3973 -0.7289 3.0101 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7477 -0.4304 2.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5150 -0.8949 0.9102 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5307 -0.5193 -0.1759 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9236 -1.0338 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8977 -0.9425 -0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5595 -0.7939 -2.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6471 -0.6868 -3.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4612 -1.7199 -4.3662 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4218 -1.5049 -5.3995 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0589 -1.6666 -4.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9673 -1.8227 -3.8860 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6672 -1.7197 -4.4804 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2908 -2.7930 -5.3503 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3883 -4.0703 -4.6981 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2457 -4.3681 -3.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0291 -4.6129 -4.7935 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9130 -6.0045 -5.1275 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1286 -3.8241 -6.1055 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1843 -3.5615 -6.6271 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8620 -2.5058 -5.8830 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9028 -1.7715 -7.1176 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1010 -0.7566 -2.7195 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8187 0.6707 -3.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0761 -1.1135 -1.5486 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5878 -0.7549 -1.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6262 -1.0701 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0827 -0.4001 0.6174 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9880 1.1418 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3632 -0.9310 1.8903 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1101 -0.2049 2.3876 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1133 -1.1159 2.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3204 -0.8472 -1.3635 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9206 -1.1824 -1.4667 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1001 -2.1566 -1.2407 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6945 -3.0731 -2.2733 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 -2.8177 0.1195 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6979 -3.9675 0.2374 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7332 -2.6743 2.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3963 -3.2775 2.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9582 -1.6488 3.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2008 -1.5531 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9163 0.9096 -0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5278 2.5288 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2408 1.5681 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7426 1.1584 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8900 3.8723 0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7959 4.0748 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7660 4.5285 2.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1173 4.6905 1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2820 6.0118 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1732 4.5285 3.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9064 1.0065 2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2817 2.5513 4.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9521 0.9269 3.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9095 1.8287 2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 4.1977 2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4674 4.3675 3.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0066 4.0535 2.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9916 0.7725 4.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 2.4125 5.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3377 2.4148 3.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3765 1.8930 5.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 -0.3391 5.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 -1.6210 3.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0103 0.6312 2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5522 -0.9973 2.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4968 -1.9980 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5955 0.5716 -0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8801 -2.0776 0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3073 -0.4447 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9472 -0.9955 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6455 -0.8177 -2.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6608 0.3250 -3.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6454 -2.7232 -3.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2518 -0.6316 -5.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9831 -2.4602 -5.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9079 -0.7415 -5.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0716 -2.8181 -3.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9742 -2.8124 -6.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0649 -3.5417 -3.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4779 -5.2584 -3.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1135 -4.3648 -4.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7971 -6.3142 -5.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6412 -4.4069 -6.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 -4.4297 -6.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3045 -1.8747 -5.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9913 -1.8216 -7.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8410 1.4100 -2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8434 0.7409 -3.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5528 0.9938 -3.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1028 -2.2084 -1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4919 0.3069 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2239 -1.3000 -2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5778 -2.1594 -0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6122 -0.7450 -0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1634 1.6640 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7052 1.5475 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9978 1.4405 0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 -2.0091 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0944 0.6630 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0011 -0.6270 2.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 -2.0499 2.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 -1.3794 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5954 -0.3483 -2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 -0.3503 -1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1736 -1.9831 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7270 -2.9437 -2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8175 -3.1733 0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6102 -4.4426 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 49 50 1 0 52 53 1 6 28 49 1 0 50 51 1 0 28 27 1 0 31 32 1 0 47 36 1 0 36 35 1 0 35 33 1 0 33 32 1 0 57 59 1 0 59 61 1 0 61 2 1 0 2 3 1 0 3 4 1 0 4 57 1 0 4 5 1 0 2 1 1 0 61 62 1 0 59 60 1 0 54 25 1 0 52 51 1 0 52 27 1 0 28 29 1 0 49 47 1 0 31 30 2 0 25 24 1 0 24 22 1 0 15 6 1 0 6 7 1 0 7 9 1 0 9 11 1 0 11 14 1 0 14 15 1 0 9 10 1 0 7 8 1 0 6 5 1 0 22 55 1 0 11 12 1 0 54 55 1 0 12 13 1 0 30 29 1 0 55 56 1 0 22 21 1 0 22 23 1 1 27 26 1 0 36 37 1 0 21 20 1 0 20 18 1 0 25 26 1 0 18 17 1 0 54 52 1 0 17 16 1 0 47 48 1 6 38 45 1 0 45 43 1 0 43 41 1 0 41 40 1 0 40 39 1 0 39 38 1 0 41 42 1 0 43 44 1 0 18 19 1 0 33 34 1 0 31 47 1 0 45 46 1 0 57 58 1 0 15 16 1 0 38 37 1 0 32 97 1 0 32 98 1 0 50117 1 0 50118 1 0 51119 1 0 51120 1 0 53121 1 0 53122 1 0 53123 1 0 28 93 1 6 49116 1 1 30 96 1 0 29 94 1 0 29 95 1 0 26 90 1 0 26 91 1 0 27 92 1 1 48113 1 0 48114 1 0 48115 1 0 36103 1 1 35101 1 0 35102 1 0 33 99 1 1 54124 1 6 25 89 1 1 55125 1 6 21 86 1 0 21 87 1 0 20 84 1 0 20 85 1 0 18 80 1 6 17 78 1 0 17 79 1 0 19 81 1 0 19 82 1 0 19 83 1 0 58130 1 0 57129 1 6 2 66 1 1 1 63 1 0 1 64 1 0 1 65 1 0 4 67 1 6 61133 1 6 62134 1 0 59131 1 6 60132 1 0 10 72 1 0 15 77 1 1 9 71 1 1 7 69 1 1 8 70 1 0 6 68 1 6 11 73 1 1 12 74 1 0 12 75 1 0 13 76 1 0 56126 1 0 56127 1 0 56128 1 0 23 88 1 0 38104 1 6 41107 1 1 42108 1 0 43109 1 6 44110 1 0 45111 1 1 40105 1 0 40106 1 0 34100 1 0 46112 1 0 M END 3D SDF for NP0041103 (ceposide A)Mrv1652306212101063D 134141 0 0 0 0 999 V2000 4.7907 -2.3948 2.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1344 -1.8127 1.2435 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3619 -0.6156 1.0782 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6146 0.0658 -0.1518 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9651 0.5305 -0.2081 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1410 1.8566 0.3446 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6136 2.2290 0.1825 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0264 2.0610 -1.1865 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8183 3.6944 0.5778 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4336 4.5274 -0.5242 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0490 4.0617 1.8623 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9103 5.0762 1.6706 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3241 5.3877 2.9371 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5990 2.8931 2.5749 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7700 1.9845 1.8444 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3977 2.3660 1.9365 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8048 1.9993 3.1832 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3004 2.3074 3.1134 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0704 3.8161 2.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5815 1.7508 4.3579 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0552 1.6492 4.2126 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4926 0.2691 3.8048 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1352 -0.7039 4.7746 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9264 0.3580 3.8003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3973 -0.7289 3.0101 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7477 -0.4304 2.3457 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5150 -0.8949 0.9102 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5307 -0.5193 -0.1759 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9236 -1.0338 0.2026 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8977 -0.9425 -0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5595 -0.7939 -2.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6471 -0.6868 -3.2598 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4612 -1.7199 -4.3662 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4218 -1.5049 -5.3995 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0589 -1.6666 -4.9599 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9673 -1.8227 -3.8860 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6672 -1.7197 -4.4804 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2908 -2.7930 -5.3503 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3883 -4.0703 -4.6981 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2457 -4.3681 -3.8961 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0291 -4.6129 -4.7935 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9130 -6.0045 -5.1275 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1286 -3.8241 -6.1055 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1843 -3.5615 -6.6271 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8620 -2.5058 -5.8830 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9028 -1.7715 -7.1176 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1010 -0.7566 -2.7195 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8187 0.6707 -3.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0761 -1.1135 -1.5486 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5878 -0.7549 -1.8421 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6262 -1.0701 -0.6835 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0827 -0.4001 0.6174 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9880 1.1418 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3632 -0.9310 1.8903 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1101 -0.2049 2.3876 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1133 -1.1159 2.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3204 -0.8472 -1.3635 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9206 -1.1824 -1.4667 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1001 -2.1566 -1.2407 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6945 -3.0731 -2.2733 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 -2.8177 0.1195 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6979 -3.9675 0.2374 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7332 -2.6743 2.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3963 -3.2775 2.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9582 -1.6488 3.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2008 -1.5531 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9163 0.9096 -0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5278 2.5288 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2408 1.5681 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7426 1.1584 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8900 3.8723 0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7959 4.0748 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7660 4.5285 2.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1173 4.6905 1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2820 6.0118 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1732 4.5285 3.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9064 1.0065 2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2817 2.5513 4.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9521 0.9269 3.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9095 1.8287 2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 4.1977 2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4674 4.3675 3.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0066 4.0535 2.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9916 0.7725 4.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 2.4125 5.2058 H 0 0 0 0 0 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-2.4779 -5.2584 -3.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1135 -4.3648 -4.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7971 -6.3142 -5.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6412 -4.4069 -6.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 -4.4297 -6.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3045 -1.8747 -5.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9913 -1.8216 -7.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8410 1.4100 -2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8434 0.7409 -3.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5528 0.9938 -3.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1028 -2.2084 -1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4919 0.3069 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2239 -1.3000 -2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5778 -2.1594 -0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6122 -0.7450 -0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1634 1.6640 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7052 1.5475 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9978 1.4405 0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 -2.0091 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0944 0.6630 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0011 -0.6270 2.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 -2.0499 2.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 -1.3794 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5954 -0.3483 -2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 -0.3503 -1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1736 -1.9831 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7270 -2.9437 -2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8175 -3.1733 0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6102 -4.4426 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 49 50 1 0 0 0 0 52 53 1 6 0 0 0 28 49 1 0 0 0 0 50 51 1 0 0 0 0 28 27 1 0 0 0 0 31 32 1 0 0 0 0 47 36 1 0 0 0 0 36 35 1 0 0 0 0 35 33 1 0 0 0 0 33 32 1 0 0 0 0 57 59 1 0 0 0 0 59 61 1 0 0 0 0 61 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 57 1 0 0 0 0 4 5 1 0 0 0 0 2 1 1 0 0 0 0 61 62 1 0 0 0 0 59 60 1 0 0 0 0 54 25 1 0 0 0 0 52 51 1 0 0 0 0 52 27 1 0 0 0 0 28 29 1 0 0 0 0 49 47 1 0 0 0 0 31 30 2 0 0 0 0 25 24 1 0 0 0 0 24 22 1 0 0 0 0 15 6 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 9 11 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 9 10 1 0 0 0 0 7 8 1 0 0 0 0 6 5 1 0 0 0 0 22 55 1 0 0 0 0 11 12 1 0 0 0 0 54 55 1 0 0 0 0 12 13 1 0 0 0 0 30 29 1 0 0 0 0 55 56 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 1 0 0 0 27 26 1 0 0 0 0 36 37 1 0 0 0 0 21 20 1 0 0 0 0 20 18 1 0 0 0 0 25 26 1 0 0 0 0 18 17 1 0 0 0 0 54 52 1 0 0 0 0 17 16 1 0 0 0 0 47 48 1 6 0 0 0 38 45 1 0 0 0 0 45 43 1 0 0 0 0 43 41 1 0 0 0 0 41 40 1 0 0 0 0 40 39 1 0 0 0 0 39 38 1 0 0 0 0 41 42 1 0 0 0 0 43 44 1 0 0 0 0 18 19 1 0 0 0 0 33 34 1 0 0 0 0 31 47 1 0 0 0 0 45 46 1 0 0 0 0 57 58 1 0 0 0 0 15 16 1 0 0 0 0 38 37 1 0 0 0 0 32 97 1 0 0 0 0 32 98 1 0 0 0 0 50117 1 0 0 0 0 50118 1 0 0 0 0 51119 1 0 0 0 0 51120 1 0 0 0 0 53121 1 0 0 0 0 53122 1 0 0 0 0 53123 1 0 0 0 0 28 93 1 6 0 0 0 49116 1 1 0 0 0 30 96 1 0 0 0 0 29 94 1 0 0 0 0 29 95 1 0 0 0 0 26 90 1 0 0 0 0 26 91 1 0 0 0 0 27 92 1 1 0 0 0 48113 1 0 0 0 0 48114 1 0 0 0 0 48115 1 0 0 0 0 36103 1 1 0 0 0 35101 1 0 0 0 0 35102 1 0 0 0 0 33 99 1 1 0 0 0 54124 1 6 0 0 0 25 89 1 1 0 0 0 55125 1 6 0 0 0 21 86 1 0 0 0 0 21 87 1 0 0 0 0 20 84 1 0 0 0 0 20 85 1 0 0 0 0 18 80 1 6 0 0 0 17 78 1 0 0 0 0 17 79 1 0 0 0 0 19 81 1 0 0 0 0 19 82 1 0 0 0 0 19 83 1 0 0 0 0 58130 1 0 0 0 0 57129 1 6 0 0 0 2 66 1 1 0 0 0 1 63 1 0 0 0 0 1 64 1 0 0 0 0 1 65 1 0 0 0 0 4 67 1 6 0 0 0 61133 1 6 0 0 0 62134 1 0 0 0 0 59131 1 6 0 0 0 60132 1 0 0 0 0 10 72 1 0 0 0 0 15 77 1 1 0 0 0 9 71 1 1 0 0 0 7 69 1 1 0 0 0 8 70 1 0 0 0 0 6 68 1 6 0 0 0 11 73 1 1 0 0 0 12 74 1 0 0 0 0 12 75 1 0 0 0 0 13 76 1 0 0 0 0 56126 1 0 0 0 0 56127 1 0 0 0 0 56128 1 0 0 0 0 23 88 1 0 0 0 0 38104 1 6 0 0 0 41107 1 1 0 0 0 42108 1 0 0 0 0 43109 1 6 0 0 0 44110 1 0 0 0 0 45111 1 1 0 0 0 40105 1 0 0 0 0 40106 1 0 0 0 0 34100 1 0 0 0 0 46112 1 0 0 0 0 M END > <DATABASE_ID> NP0041103 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(O[H])O[C@@]3([H])C([H])([H])[C@@]4([H])[C@]5([H])C([H])([H])C([H])=C6C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@]6(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@]2([H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C44H72O18/c1-18(16-56-41-38(35(52)33(50)28(15-45)59-41)61-40-37(54)34(51)31(48)20(3)58-40)8-11-44(55)19(2)30-27(62-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)60-39-36(53)32(49)26(47)17-57-39/h6,18-20,22-41,45-55H,7-17H2,1-5H3/t18-,19+,20+,22-,23-,24+,25+,26-,27+,28-,29-,30+,31+,32+,33+,34-,35+,36-,37-,38-,39+,40+,41-,42+,43+,44-/m1/s1 > <INCHI_KEY> NUHDKGNCECDORH-PSNYFROOSA-N > <FORMULA> C44H72O18 > <MOLECULAR_WEIGHT> 889.042 > <EXACT_MASS> 888.471865478 > <JCHEM_ACCEPTOR_COUNT> 18 > <JCHEM_ATOM_COUNT> 134 > <JCHEM_AVERAGE_POLARIZABILITY> 93.63457719228302 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 11 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-6-yl]-2-methylbutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol > <ALOGPS_LOGP> -0.37 > <JCHEM_LOGP> -1.1732652196666662 > <ALOGPS_LOGS> -3.14 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.049384508413908 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.560699699211947 > <JCHEM_PKA_STRONGEST_BASIC> -3.612182629439543 > <JCHEM_POLAR_SURFACE_AREA> 287.14 > <JCHEM_REFRACTIVITY> 214.98160000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.39e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-6-yl]-2-methylbutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0041103 (ceposide A)RDKit 3D 134141 0 0 0 0 0 0 0 0999 V2000 4.7907 -2.3948 2.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1344 -1.8127 1.2435 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3619 -0.6156 1.0782 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6146 0.0658 -0.1518 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9651 0.5305 -0.2081 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1410 1.8566 0.3446 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6136 2.2290 0.1825 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0264 2.0610 -1.1865 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8183 3.6944 0.5778 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4336 4.5274 -0.5242 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0490 4.0617 1.8623 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9103 5.0762 1.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3241 5.3877 2.9371 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5990 2.8931 2.5749 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7700 1.9845 1.8444 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3977 2.3660 1.9365 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8048 1.9993 3.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3004 2.3074 3.1134 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0704 3.8161 2.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5815 1.7508 4.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0552 1.6492 4.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4926 0.2691 3.8048 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1352 -0.7039 4.7746 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9264 0.3580 3.8003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3973 -0.7289 3.0101 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7477 -0.4304 2.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5150 -0.8949 0.9102 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5307 -0.5193 -0.1759 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9236 -1.0338 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8977 -0.9425 -0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5595 -0.7939 -2.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6471 -0.6868 -3.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4612 -1.7199 -4.3662 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4218 -1.5049 -5.3995 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0589 -1.6666 -4.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9673 -1.8227 -3.8860 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6672 -1.7197 -4.4804 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2908 -2.7930 -5.3503 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3883 -4.0703 -4.6981 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2457 -4.3681 -3.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0291 -4.6129 -4.7935 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9130 -6.0045 -5.1275 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1286 -3.8241 -6.1055 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1843 -3.5615 -6.6271 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8620 -2.5058 -5.8830 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9028 -1.7715 -7.1176 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1010 -0.7566 -2.7195 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8187 0.6707 -3.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0761 -1.1135 -1.5486 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5878 -0.7549 -1.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6262 -1.0701 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0827 -0.4001 0.6174 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9880 1.1418 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3632 -0.9310 1.8903 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1101 -0.2049 2.3876 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1133 -1.1159 2.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3204 -0.8472 -1.3635 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9206 -1.1824 -1.4667 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1001 -2.1566 -1.2407 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6945 -3.0731 -2.2733 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 -2.8177 0.1195 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6979 -3.9675 0.2374 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7332 -2.6743 2.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3963 -3.2775 2.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9582 -1.6488 3.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2008 -1.5531 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9163 0.9096 -0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5278 2.5288 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2408 1.5681 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7426 1.1584 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8900 3.8723 0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7959 4.0748 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7660 4.5285 2.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1173 4.6905 1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2820 6.0118 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1732 4.5285 3.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9064 1.0065 2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2817 2.5513 4.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9521 0.9269 3.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9095 1.8287 2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 4.1977 2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4674 4.3675 3.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0066 4.0535 2.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9916 0.7725 4.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 2.4125 5.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3377 2.4148 3.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3765 1.8930 5.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 -0.3391 5.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 -1.6210 3.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0103 0.6312 2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5522 -0.9973 2.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4968 -1.9980 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 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-4.8410 1.4100 -2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8434 0.7409 -3.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5528 0.9938 -3.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1028 -2.2084 -1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4919 0.3069 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2239 -1.3000 -2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5778 -2.1594 -0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6122 -0.7450 -0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1634 1.6640 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7052 1.5475 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9978 1.4405 0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 -2.0091 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0944 0.6630 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0011 -0.6270 2.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 -2.0499 2.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 -1.3794 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5954 -0.3483 -2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 -0.3503 -1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1736 -1.9831 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7270 -2.9437 -2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8175 -3.1733 0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6102 -4.4426 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 49 50 1 0 52 53 1 6 28 49 1 0 50 51 1 0 28 27 1 0 31 32 1 0 47 36 1 0 36 35 1 0 35 33 1 0 33 32 1 0 57 59 1 0 59 61 1 0 61 2 1 0 2 3 1 0 3 4 1 0 4 57 1 0 4 5 1 0 2 1 1 0 61 62 1 0 59 60 1 0 54 25 1 0 52 51 1 0 52 27 1 0 28 29 1 0 49 47 1 0 31 30 2 0 25 24 1 0 24 22 1 0 15 6 1 0 6 7 1 0 7 9 1 0 9 11 1 0 11 14 1 0 14 15 1 0 9 10 1 0 7 8 1 0 6 5 1 0 22 55 1 0 11 12 1 0 54 55 1 0 12 13 1 0 30 29 1 0 55 56 1 0 22 21 1 0 22 23 1 1 27 26 1 0 36 37 1 0 21 20 1 0 20 18 1 0 25 26 1 0 18 17 1 0 54 52 1 0 17 16 1 0 47 48 1 6 38 45 1 0 45 43 1 0 43 41 1 0 41 40 1 0 40 39 1 0 39 38 1 0 41 42 1 0 43 44 1 0 18 19 1 0 33 34 1 0 31 47 1 0 45 46 1 0 57 58 1 0 15 16 1 0 38 37 1 0 32 97 1 0 32 98 1 0 50117 1 0 50118 1 0 51119 1 0 51120 1 0 53121 1 0 53122 1 0 53123 1 0 28 93 1 6 49116 1 1 30 96 1 0 29 94 1 0 29 95 1 0 26 90 1 0 26 91 1 0 27 92 1 1 48113 1 0 48114 1 0 48115 1 0 36103 1 1 35101 1 0 35102 1 0 33 99 1 1 54124 1 6 25 89 1 1 55125 1 6 21 86 1 0 21 87 1 0 20 84 1 0 20 85 1 0 18 80 1 6 17 78 1 0 17 79 1 0 19 81 1 0 19 82 1 0 19 83 1 0 58130 1 0 57129 1 6 2 66 1 1 1 63 1 0 1 64 1 0 1 65 1 0 4 67 1 6 61133 1 6 62134 1 0 59131 1 6 60132 1 0 10 72 1 0 15 77 1 1 9 71 1 1 7 69 1 1 8 70 1 0 6 68 1 6 11 73 1 1 12 74 1 0 12 75 1 0 13 76 1 0 56126 1 0 56127 1 0 56128 1 0 23 88 1 0 38104 1 6 41107 1 1 42108 1 0 43109 1 6 44110 1 0 45111 1 1 40105 1 0 40106 1 0 34100 1 0 46112 1 0 M END PDB for NP0041103 (ceposide A)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 4.791 -2.395 2.611 0.00 0.00 C+0 HETATM 2 C UNK 0 5.134 -1.813 1.244 0.00 0.00 C+0 HETATM 3 O UNK 0 4.362 -0.616 1.078 0.00 0.00 O+0 HETATM 4 C UNK 0 4.615 0.066 -0.152 0.00 0.00 C+0 HETATM 5 O UNK 0 5.965 0.531 -0.208 0.00 0.00 O+0 HETATM 6 C UNK 0 6.141 1.857 0.345 0.00 0.00 C+0 HETATM 7 C UNK 0 7.614 2.229 0.183 0.00 0.00 C+0 HETATM 8 O UNK 0 8.026 2.061 -1.187 0.00 0.00 O+0 HETATM 9 C UNK 0 7.818 3.694 0.578 0.00 0.00 C+0 HETATM 10 O UNK 0 7.434 4.527 -0.524 0.00 0.00 O+0 HETATM 11 C UNK 0 7.049 4.062 1.862 0.00 0.00 C+0 HETATM 12 C UNK 0 5.910 5.076 1.671 0.00 0.00 C+0 HETATM 13 O UNK 0 5.324 5.388 2.937 0.00 0.00 O+0 HETATM 14 O UNK 0 6.599 2.893 2.575 0.00 0.00 O+0 HETATM 15 C UNK 0 5.770 1.984 1.844 0.00 0.00 C+0 HETATM 16 O UNK 0 4.398 2.366 1.937 0.00 0.00 O+0 HETATM 17 C UNK 0 3.805 1.999 3.183 0.00 0.00 C+0 HETATM 18 C UNK 0 2.300 2.307 3.113 0.00 0.00 C+0 HETATM 19 C UNK 0 2.070 3.816 2.956 0.00 0.00 C+0 HETATM 20 C UNK 0 1.581 1.751 4.358 0.00 0.00 C+0 HETATM 21 C UNK 0 0.055 1.649 4.213 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.493 0.269 3.805 0.00 0.00 C+0 HETATM 23 O UNK 0 -0.135 -0.704 4.775 0.00 0.00 O+0 HETATM 24 O UNK 0 -1.926 0.358 3.800 0.00 0.00 O+0 HETATM 25 C UNK 0 -2.397 -0.729 3.010 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.748 -0.430 2.346 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.515 -0.895 0.910 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.531 -0.519 -0.176 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.924 -1.034 0.203 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.898 -0.943 -0.922 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.559 -0.794 -2.215 0.00 0.00 C+0 HETATM 32 C UNK 0 -7.647 -0.687 -3.260 0.00 0.00 C+0 HETATM 33 C UNK 0 -7.461 -1.720 -4.366 0.00 0.00 C+0 HETATM 34 O UNK 0 -8.422 -1.505 -5.399 0.00 0.00 O+0 HETATM 35 C UNK 0 -6.059 -1.667 -4.960 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.967 -1.823 -3.886 0.00 0.00 C+0 HETATM 37 O UNK 0 -3.667 -1.720 -4.480 0.00 0.00 O+0 HETATM 38 C UNK 0 -3.291 -2.793 -5.350 0.00 0.00 C+0 HETATM 39 O UNK 0 -3.388 -4.070 -4.698 0.00 0.00 O+0 HETATM 40 C UNK 0 -2.246 -4.368 -3.896 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.029 -4.613 -4.793 0.00 0.00 C+0 HETATM 42 O UNK 0 -0.913 -6.005 -5.128 0.00 0.00 O+0 HETATM 43 C UNK 0 -1.129 -3.824 -6.106 0.00 0.00 C+0 HETATM 44 O UNK 0 0.184 -3.562 -6.627 0.00 0.00 O+0 HETATM 45 C UNK 0 -1.862 -2.506 -5.883 0.00 0.00 C+0 HETATM 46 O UNK 0 -1.903 -1.772 -7.118 0.00 0.00 O+0 HETATM 47 C UNK 0 -5.101 -0.757 -2.720 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.819 0.671 -3.254 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.076 -1.113 -1.549 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.588 -0.755 -1.842 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.626 -1.070 -0.684 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.083 -0.400 0.617 0.00 0.00 C+0 HETATM 53 C UNK 0 -1.988 1.142 0.473 0.00 0.00 C+0 HETATM 54 C UNK 0 -1.363 -0.931 1.890 0.00 0.00 C+0 HETATM 55 C UNK 0 -0.110 -0.205 2.388 0.00 0.00 C+0 HETATM 56 C UNK 0 1.113 -1.116 2.312 0.00 0.00 C+0 HETATM 57 C UNK 0 4.320 -0.847 -1.363 0.00 0.00 C+0 HETATM 58 O UNK 0 2.921 -1.182 -1.467 0.00 0.00 O+0 HETATM 59 C UNK 0 5.100 -2.157 -1.241 0.00 0.00 C+0 HETATM 60 O UNK 0 4.694 -3.073 -2.273 0.00 0.00 O+0 HETATM 61 C UNK 0 4.854 -2.818 0.120 0.00 0.00 C+0 HETATM 62 O UNK 0 5.698 -3.967 0.237 0.00 0.00 O+0 HETATM 63 H UNK 0 3.733 -2.674 2.663 0.00 0.00 H+0 HETATM 64 H UNK 0 5.396 -3.277 2.837 0.00 0.00 H+0 HETATM 65 H UNK 0 4.958 -1.649 3.395 0.00 0.00 H+0 HETATM 66 H UNK 0 6.201 -1.553 1.261 0.00 0.00 H+0 HETATM 67 H UNK 0 3.916 0.910 -0.200 0.00 0.00 H+0 HETATM 68 H UNK 0 5.528 2.529 -0.271 0.00 0.00 H+0 HETATM 69 H UNK 0 8.241 1.568 0.793 0.00 0.00 H+0 HETATM 70 H UNK 0 7.743 1.158 -1.433 0.00 0.00 H+0 HETATM 71 H UNK 0 8.890 3.872 0.726 0.00 0.00 H+0 HETATM 72 H UNK 0 7.796 4.075 -1.317 0.00 0.00 H+0 HETATM 73 H UNK 0 7.766 4.529 2.550 0.00 0.00 H+0 HETATM 74 H UNK 0 5.117 4.691 1.024 0.00 0.00 H+0 HETATM 75 H UNK 0 6.282 6.012 1.242 0.00 0.00 H+0 HETATM 76 H UNK 0 5.173 4.529 3.372 0.00 0.00 H+0 HETATM 77 H UNK 0 5.906 1.006 2.319 0.00 0.00 H+0 HETATM 78 H UNK 0 4.282 2.551 4.001 0.00 0.00 H+0 HETATM 79 H UNK 0 3.952 0.927 3.354 0.00 0.00 H+0 HETATM 80 H UNK 0 1.910 1.829 2.210 0.00 0.00 H+0 HETATM 81 H UNK 0 2.563 4.198 2.055 0.00 0.00 H+0 HETATM 82 H UNK 0 2.467 4.367 3.815 0.00 0.00 H+0 HETATM 83 H UNK 0 1.007 4.053 2.865 0.00 0.00 H+0 HETATM 84 H UNK 0 1.992 0.773 4.633 0.00 0.00 H+0 HETATM 85 H UNK 0 1.804 2.413 5.206 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.338 2.415 3.534 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.377 1.893 5.194 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.434 -0.339 5.624 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.466 -1.621 3.645 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.010 0.631 2.405 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.552 -0.997 2.826 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.497 -1.998 0.945 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.596 0.572 -0.260 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.880 -2.078 0.537 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.307 -0.445 1.044 0.00 0.00 H+0 HETATM 96 H UNK 0 -7.947 -0.996 -0.637 0.00 0.00 H+0 HETATM 97 H UNK 0 -8.646 -0.818 -2.822 0.00 0.00 H+0 HETATM 98 H UNK 0 -7.661 0.325 -3.683 0.00 0.00 H+0 HETATM 99 H UNK 0 -7.645 -2.723 -3.964 0.00 0.00 H+0 HETATM 100 H UNK 0 -8.252 -0.632 -5.793 0.00 0.00 H+0 HETATM 101 H UNK 0 -5.983 -2.460 -5.712 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.908 -0.742 -5.531 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.072 -2.818 -3.434 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.974 -2.812 -6.204 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.065 -3.542 -3.202 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.478 -5.258 -3.303 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.114 -4.365 -4.246 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.797 -6.314 -5.402 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.641 -4.407 -6.882 0.00 0.00 H+0 HETATM 110 H UNK 0 0.631 -4.430 -6.675 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.305 -1.875 -5.180 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.991 -1.822 -7.470 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.841 1.410 -2.445 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.843 0.741 -3.745 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.553 0.994 -3.998 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.103 -2.208 -1.431 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.492 0.307 -2.087 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.224 -1.300 -2.714 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.578 -2.159 -0.557 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.612 -0.745 -0.946 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.163 1.664 1.418 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.705 1.548 -0.245 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.998 1.440 0.111 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.186 -2.009 1.774 0.00 0.00 H+0 HETATM 125 H UNK 0 0.094 0.663 1.760 0.00 0.00 H+0 HETATM 126 H UNK 0 2.001 -0.627 2.717 0.00 0.00 H+0 HETATM 127 H UNK 0 0.963 -2.050 2.863 0.00 0.00 H+0 HETATM 128 H UNK 0 1.326 -1.379 1.270 0.00 0.00 H+0 HETATM 129 H UNK 0 4.595 -0.348 -2.300 0.00 0.00 H+0 HETATM 130 H UNK 0 2.415 -0.350 -1.424 0.00 0.00 H+0 HETATM 131 H UNK 0 6.174 -1.983 -1.381 0.00 0.00 H+0 HETATM 132 H UNK 0 3.727 -2.944 -2.361 0.00 0.00 H+0 HETATM 133 H UNK 0 3.817 -3.173 0.174 0.00 0.00 H+0 HETATM 134 H UNK 0 5.610 -4.443 -0.614 0.00 0.00 H+0 CONECT 1 2 63 64 65 CONECT 2 61 3 1 66 CONECT 3 2 4 CONECT 4 3 57 5 67 CONECT 5 4 6 CONECT 6 15 7 5 68 CONECT 7 6 9 8 69 CONECT 8 7 70 CONECT 9 7 11 10 71 CONECT 10 9 72 CONECT 11 9 14 12 73 CONECT 12 11 13 74 75 CONECT 13 12 76 CONECT 14 11 15 CONECT 15 6 14 16 77 CONECT 16 17 15 CONECT 17 18 16 78 79 CONECT 18 20 17 19 80 CONECT 19 18 81 82 83 CONECT 20 21 18 84 85 CONECT 21 22 20 86 87 CONECT 22 24 55 21 23 CONECT 23 22 88 CONECT 24 25 22 CONECT 25 54 24 26 89 CONECT 26 27 25 90 91 CONECT 27 28 52 26 92 CONECT 28 49 27 29 93 CONECT 29 28 30 94 95 CONECT 30 31 29 96 CONECT 31 32 30 47 CONECT 32 31 33 97 98 CONECT 33 35 32 34 99 CONECT 34 33 100 CONECT 35 36 33 101 102 CONECT 36 47 35 37 103 CONECT 37 36 38 CONECT 38 45 39 37 104 CONECT 39 40 38 CONECT 40 41 39 105 106 CONECT 41 43 40 42 107 CONECT 42 41 108 CONECT 43 45 41 44 109 CONECT 44 43 110 CONECT 45 38 43 46 111 CONECT 46 45 112 CONECT 47 36 49 48 31 CONECT 48 47 113 114 115 CONECT 49 50 28 47 116 CONECT 50 49 51 117 118 CONECT 51 50 52 119 120 CONECT 52 53 51 27 54 CONECT 53 52 121 122 123 CONECT 54 25 55 52 124 CONECT 55 22 54 56 125 CONECT 56 55 126 127 128 CONECT 57 59 4 58 129 CONECT 58 57 130 CONECT 59 57 61 60 131 CONECT 60 59 132 CONECT 61 59 2 62 133 CONECT 62 61 134 CONECT 63 1 CONECT 64 1 CONECT 65 1 CONECT 66 2 CONECT 67 4 CONECT 68 6 CONECT 69 7 CONECT 70 8 CONECT 71 9 CONECT 72 10 CONECT 73 11 CONECT 74 12 CONECT 75 12 CONECT 76 13 CONECT 77 15 CONECT 78 17 CONECT 79 17 CONECT 80 18 CONECT 81 19 CONECT 82 19 CONECT 83 19 CONECT 84 20 CONECT 85 20 CONECT 86 21 CONECT 87 21 CONECT 88 23 CONECT 89 25 CONECT 90 26 CONECT 91 26 CONECT 92 27 CONECT 93 28 CONECT 94 29 CONECT 95 29 CONECT 96 30 CONECT 97 32 CONECT 98 32 CONECT 99 33 CONECT 100 34 CONECT 101 35 CONECT 102 35 CONECT 103 36 CONECT 104 38 CONECT 105 40 CONECT 106 40 CONECT 107 41 CONECT 108 42 CONECT 109 43 CONECT 110 44 CONECT 111 45 CONECT 112 46 CONECT 113 48 CONECT 114 48 CONECT 115 48 CONECT 116 49 CONECT 117 50 CONECT 118 50 CONECT 119 51 CONECT 120 51 CONECT 121 53 CONECT 122 53 CONECT 123 53 CONECT 124 54 CONECT 125 55 CONECT 126 56 CONECT 127 56 CONECT 128 56 CONECT 129 57 CONECT 130 58 CONECT 131 59 CONECT 132 60 CONECT 133 61 CONECT 134 62 MASTER 0 0 0 0 0 0 0 0 134 0 282 0 END SMILES for NP0041103 (ceposide A)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(O[H])O[C@@]3([H])C([H])([H])[C@@]4([H])[C@]5([H])C([H])([H])C([H])=C6C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@]6(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@]2([H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0041103 (ceposide A)InChI=1S/C44H72O18/c1-18(16-56-41-38(35(52)33(50)28(15-45)59-41)61-40-37(54)34(51)31(48)20(3)58-40)8-11-44(55)19(2)30-27(62-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)60-39-36(53)32(49)26(47)17-57-39/h6,18-20,22-41,45-55H,7-17H2,1-5H3/t18-,19+,20+,22-,23-,24+,25+,26-,27+,28-,29-,30+,31+,32+,33+,34-,35+,36-,37-,38-,39+,40+,41-,42+,43+,44-/m1/s1 3D Structure for NP0041103 (ceposide A) | 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Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C44H72O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 889.0420 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 888.47187 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-6-yl]-2-methylbutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-6-yl]-2-methylbutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(O[H])O[C@@]3([H])C([H])([H])[C@@]4([H])[C@]5([H])C([H])([H])C([H])=C6C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@]6(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@]2([H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C44H72O18/c1-18(16-56-41-38(35(52)33(50)28(15-45)59-41)61-40-37(54)34(51)31(48)20(3)58-40)8-11-44(55)19(2)30-27(62-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)60-39-36(53)32(49)26(47)17-57-39/h6,18-20,22-41,45-55H,7-17H2,1-5H3/t18-,19+,20+,22-,23-,24+,25+,26-,27+,28-,29-,30+,31+,32+,33+,34-,35+,36-,37-,38-,39+,40+,41-,42+,43+,44-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NUHDKGNCECDORH-PSNYFROOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 101565922 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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