Showing NP-Card for daphcalycinosidine A (NP0027049)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 18:46:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:52:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0027049 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | daphcalycinosidine A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | daphcalycinosidine A is found in Daphniphyllum calycinum. It was first documented in 2004 (Bitar, H. E., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0027049 (daphcalycinosidine A)Mrv1652306192120463D 104112 0 0 0 0 999 V2000 1.7120 3.8492 5.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9534 3.2990 3.8051 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0738 4.0160 3.0370 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6763 3.9793 1.6111 N 0 0 2 0 0 0 0 0 0 0 0 0 2.5016 5.3774 1.0568 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6257 5.2741 -0.1880 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8720 5.8232 -1.5988 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9823 4.6279 -2.6571 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1758 3.3075 -2.3891 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3856 2.1905 -3.4126 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5674 1.0570 -2.7762 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9378 1.1052 -1.2846 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1288 0.8310 -0.2216 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2338 -0.1003 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4279 0.1623 -0.6418 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 -1.2854 -1.0769 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6709 -2.2482 -1.5268 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9596 -3.5359 -1.9661 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3437 -4.1308 -0.8127 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2746 -5.3814 -1.0858 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8761 -5.9154 0.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0962 -6.3831 1.0551 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -5.2831 1.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3962 -5.6042 2.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2205 -6.7146 3.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0407 -6.8507 4.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9527 -6.1230 5.1636 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6781 -7.9087 5.5582 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1634 -7.7185 3.2587 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6790 -9.1355 2.9605 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2674 -9.6307 1.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9971 -8.6414 1.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9384 -8.7822 0.2286 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9557 -7.7917 0.2539 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6645 -7.3108 2.0215 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4004 -5.2028 -2.1257 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -6.4563 -2.4951 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 -4.5667 -3.3894 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8741 -4.2832 -4.3294 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0838 -3.2704 -3.0606 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5406 -2.7813 -4.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6373 2.2109 0.2047 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5978 3.1381 0.2066 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4774 3.0545 1.5203 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7626 3.3491 2.8335 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0597 4.7008 2.8168 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4808 5.1196 1.4561 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2154 4.6627 0.1111 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8675 5.1374 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4214 2.5555 -1.0436 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8405 2.4007 -0.8575 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8603 3.3466 5.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5143 4.9251 5.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5920 3.6810 5.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2434 2.2438 3.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2289 5.0378 3.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0209 3.4804 3.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4963 5.7604 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0772 6.0909 1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 4.4610 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0907 6.5277 -1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8095 6.3928 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 5.0247 -3.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0454 4.3626 -2.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 3.5206 -2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0049 2.4552 -4.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4419 1.9140 -3.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8075 0.0889 -3.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 1.2418 -2.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7544 0.3848 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3413 0.3654 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3478 -2.4746 -0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2424 -1.8271 -2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 -4.2213 -2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 -6.1018 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8787 -6.9489 0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0781 -4.8020 3.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2842 -7.8711 6.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5322 -7.7847 4.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7045 -9.1431 2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -9.7672 3.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2973 -10.6644 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 -9.7636 0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3904 -8.6763 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 -6.9319 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5806 -6.8154 2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2050 -4.5740 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 -6.7755 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1549 -5.2684 -3.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4107 -5.1009 -4.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8117 -2.5163 -2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1706 -2.7715 -4.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3806 2.5449 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1461 2.1662 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8713 2.0287 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0441 2.5593 3.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 5.4999 3.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7673 4.6785 3.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5654 6.2154 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5169 4.7494 1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8028 4.5781 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6012 5.1314 -1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1197 6.1900 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1307 2.8651 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 6 60 1 6 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 14 15 2 0 0 0 0 48 43 1 0 0 0 0 22 21 1 0 0 0 0 46 47 1 0 0 0 0 48 6 1 0 0 0 0 38 36 1 0 0 0 0 29 25 1 0 0 0 0 35 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 35 29 1 0 0 0 0 50 9 1 0 0 0 0 38 40 1 0 0 0 0 6 7 1 0 0 0 0 18 40 1 0 0 0 0 9 8 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 35 1 0 0 0 0 7 8 1 0 0 0 0 32 33 1 0 0 0 0 43 50 1 0 0 0 0 33 34 1 0 0 0 0 18 19 1 0 0 0 0 25 26 1 0 0 0 0 19 20 1 0 0 0 0 26 28 1 0 0 0 0 20 36 1 0 0 0 0 26 27 2 0 0 0 0 12 13 1 0 0 0 0 29 79 1 1 0 0 0 13 42 1 0 0 0 0 35 86 1 1 0 0 0 43 42 1 1 0 0 0 50 51 1 1 0 0 0 12 50 1 0 0 0 0 43 44 1 0 0 0 0 6 5 1 0 0 0 0 18 17 1 0 0 0 0 5 4 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 40 41 1 0 0 0 0 4 3 1 0 0 0 0 9 10 1 0 0 0 0 3 2 1 0 0 0 0 45 2 1 0 0 0 0 10 11 1 0 0 0 0 2 1 1 0 0 0 0 11 12 1 0 0 0 0 48 49 1 6 0 0 0 44 4 1 0 0 0 0 38 39 1 0 0 0 0 9 65 1 1 0 0 0 48 47 1 0 0 0 0 36 37 1 0 0 0 0 20 21 1 0 0 0 0 46 97 1 0 0 0 0 46 98 1 0 0 0 0 47 99 1 0 0 0 0 47100 1 0 0 0 0 37 88 1 0 0 0 0 36 87 1 1 0 0 0 18 74 1 6 0 0 0 17 72 1 0 0 0 0 17 73 1 0 0 0 0 20 75 1 6 0 0 0 40 91 1 1 0 0 0 41 92 1 0 0 0 0 38 89 1 6 0 0 0 39 90 1 0 0 0 0 7 61 1 0 0 0 0 7 62 1 0 0 0 0 8 63 1 0 0 0 0 8 64 1 0 0 0 0 13 71 1 1 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 12 70 1 6 0 0 0 10 66 1 0 0 0 0 10 67 1 0 0 0 0 11 68 1 0 0 0 0 11 69 1 0 0 0 0 22 76 1 6 0 0 0 24 77 1 0 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 31 82 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 34 85 1 0 0 0 0 28 78 1 0 0 0 0 51104 1 0 0 0 0 44 95 1 1 0 0 0 5 58 1 0 0 0 0 5 59 1 0 0 0 0 45 96 1 1 0 0 0 3 56 1 0 0 0 0 3 57 1 0 0 0 0 2 55 1 1 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 49101 1 0 0 0 0 49102 1 0 0 0 0 49103 1 0 0 0 0 M END 3D MOL for NP0027049 (daphcalycinosidine A)RDKit 3D 104112 0 0 0 0 0 0 0 0999 V2000 1.7120 3.8492 5.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9534 3.2990 3.8051 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0738 4.0160 3.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6763 3.9793 1.6111 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 5.3774 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6257 5.2741 -0.1880 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8720 5.8232 -1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9823 4.6279 -2.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1758 3.3075 -2.3891 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3856 2.1905 -3.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5674 1.0570 -2.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9378 1.1052 -1.2846 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1288 0.8310 -0.2216 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2338 -0.1003 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4279 0.1623 -0.6418 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 -1.2854 -1.0769 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6709 -2.2482 -1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9596 -3.5359 -1.9661 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3437 -4.1308 -0.8127 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2746 -5.3814 -1.0858 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8761 -5.9154 0.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0962 -6.3831 1.0551 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -5.2831 1.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3962 -5.6042 2.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2205 -6.7146 3.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0407 -6.8507 4.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9527 -6.1230 5.1636 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6781 -7.9087 5.5582 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1634 -7.7185 3.2587 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6790 -9.1355 2.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2674 -9.6307 1.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9971 -8.6414 1.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9384 -8.7822 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9557 -7.7917 0.2539 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6645 -7.3108 2.0215 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4004 -5.2028 -2.1257 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -6.4563 -2.4951 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 -4.5667 -3.3894 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8741 -4.2832 -4.3294 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0838 -3.2704 -3.0606 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5406 -2.7813 -4.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6373 2.2109 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 3.1381 0.2066 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4774 3.0545 1.5203 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7626 3.3491 2.8335 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0597 4.7008 2.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4808 5.1196 1.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2154 4.6627 0.1111 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8675 5.1374 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4214 2.5555 -1.0436 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8405 2.4007 -0.8575 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8603 3.3466 5.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5143 4.9251 5.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5920 3.6810 5.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2434 2.2438 3.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2289 5.0378 3.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0209 3.4804 3.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4963 5.7604 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0772 6.0909 1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 4.4610 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0907 6.5277 -1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8095 6.3928 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 5.0247 -3.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0454 4.3626 -2.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 3.5206 -2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0049 2.4552 -4.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4419 1.9140 -3.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8075 0.0889 -3.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 1.2418 -2.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7544 0.3848 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3413 0.3654 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3478 -2.4746 -0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2424 -1.8271 -2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 -4.2213 -2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 -6.1018 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8787 -6.9489 0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0781 -4.8020 3.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2842 -7.8711 6.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5322 -7.7847 4.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7045 -9.1431 2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -9.7672 3.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2973 -10.6644 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 -9.7636 0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3904 -8.6763 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 -6.9319 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5806 -6.8154 2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2050 -4.5740 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 -6.7755 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1549 -5.2684 -3.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4107 -5.1009 -4.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8117 -2.5163 -2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1706 -2.7715 -4.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3806 2.5449 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1461 2.1662 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8713 2.0287 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0441 2.5593 3.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 5.4999 3.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7673 4.6785 3.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5654 6.2154 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5169 4.7494 1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8028 4.5781 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6012 5.1314 -1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1197 6.1900 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1307 2.8651 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 6 60 1 6 13 14 1 0 14 16 1 0 17 16 1 0 14 15 2 0 48 43 1 0 22 21 1 0 46 47 1 0 48 6 1 0 38 36 1 0 29 25 1 0 35 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 35 29 1 0 50 9 1 0 38 40 1 0 6 7 1 0 18 40 1 0 9 8 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 35 1 0 7 8 1 0 32 33 1 0 43 50 1 0 33 34 1 0 18 19 1 0 25 26 1 0 19 20 1 0 26 28 1 0 20 36 1 0 26 27 2 0 12 13 1 0 29 79 1 1 13 42 1 0 35 86 1 1 43 42 1 1 50 51 1 1 12 50 1 0 43 44 1 0 6 5 1 0 18 17 1 0 5 4 1 0 44 45 1 0 45 46 1 0 40 41 1 0 4 3 1 0 9 10 1 0 3 2 1 0 45 2 1 0 10 11 1 0 2 1 1 0 11 12 1 0 48 49 1 6 44 4 1 0 38 39 1 0 9 65 1 1 48 47 1 0 36 37 1 0 20 21 1 0 46 97 1 0 46 98 1 0 47 99 1 0 47100 1 0 37 88 1 0 36 87 1 1 18 74 1 6 17 72 1 0 17 73 1 0 20 75 1 6 40 91 1 1 41 92 1 0 38 89 1 6 39 90 1 0 7 61 1 0 7 62 1 0 8 63 1 0 8 64 1 0 13 71 1 1 42 93 1 0 42 94 1 0 12 70 1 6 10 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 22 76 1 6 24 77 1 0 30 80 1 0 30 81 1 0 31 82 1 0 33 83 1 0 33 84 1 0 34 85 1 0 28 78 1 0 51104 1 0 44 95 1 1 5 58 1 0 5 59 1 0 45 96 1 1 3 56 1 0 3 57 1 0 2 55 1 1 1 52 1 0 1 53 1 0 1 54 1 0 49101 1 0 49102 1 0 49103 1 0 M END 3D SDF for NP0027049 (daphcalycinosidine A)Mrv1652306192120463D 104112 0 0 0 0 999 V2000 1.7120 3.8492 5.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9534 3.2990 3.8051 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0738 4.0160 3.0370 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6763 3.9793 1.6111 N 0 0 2 0 0 0 0 0 0 0 0 0 2.5016 5.3774 1.0568 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6257 5.2741 -0.1880 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8720 5.8232 -1.5988 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9823 4.6279 -2.6571 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1758 3.3075 -2.3891 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3856 2.1905 -3.4126 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5674 1.0570 -2.7762 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9378 1.1052 -1.2846 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1288 0.8310 -0.2216 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2338 -0.1003 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4279 0.1623 -0.6418 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 -1.2854 -1.0769 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6709 -2.2482 -1.5268 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9596 -3.5359 -1.9661 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3437 -4.1308 -0.8127 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2746 -5.3814 -1.0858 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8761 -5.9154 0.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0962 -6.3831 1.0551 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -5.2831 1.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3962 -5.6042 2.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2205 -6.7146 3.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0407 -6.8507 4.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9527 -6.1230 5.1636 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6781 -7.9087 5.5582 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1634 -7.7185 3.2587 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6790 -9.1355 2.9605 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2674 -9.6307 1.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9971 -8.6414 1.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9384 -8.7822 0.2286 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9557 -7.7917 0.2539 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6645 -7.3108 2.0215 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4004 -5.2028 -2.1257 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -6.4563 -2.4951 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 -4.5667 -3.3894 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8741 -4.2832 -4.3294 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0838 -3.2704 -3.0606 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5406 -2.7813 -4.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6373 2.2109 0.2047 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5978 3.1381 0.2066 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4774 3.0545 1.5203 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7626 3.3491 2.8335 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0597 4.7008 2.8168 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4808 5.1196 1.4561 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2154 4.6627 0.1111 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8675 5.1374 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4214 2.5555 -1.0436 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8405 2.4007 -0.8575 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8603 3.3466 5.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5143 4.9251 5.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5920 3.6810 5.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2434 2.2438 3.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2289 5.0378 3.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0209 3.4804 3.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4963 5.7604 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0772 6.0909 1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 4.4610 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0907 6.5277 -1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8095 6.3928 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 5.0247 -3.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0454 4.3626 -2.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 3.5206 -2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0049 2.4552 -4.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4419 1.9140 -3.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8075 0.0889 -3.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 1.2418 -2.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7544 0.3848 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3413 0.3654 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3478 -2.4746 -0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2424 -1.8271 -2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 -4.2213 -2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 -6.1018 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8787 -6.9489 0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0781 -4.8020 3.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2842 -7.8711 6.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5322 -7.7847 4.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7045 -9.1431 2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -9.7672 3.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2973 -10.6644 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 -9.7636 0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3904 -8.6763 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 -6.9319 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5806 -6.8154 2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2050 -4.5740 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 -6.7755 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1549 -5.2684 -3.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4107 -5.1009 -4.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8117 -2.5163 -2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1706 -2.7715 -4.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3806 2.5449 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1461 2.1662 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8713 2.0287 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0441 2.5593 3.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 5.4999 3.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7673 4.6785 3.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5654 6.2154 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5169 4.7494 1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8028 4.5781 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6012 5.1314 -1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1197 6.1900 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1307 2.8651 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 6 60 1 6 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 14 15 2 0 0 0 0 48 43 1 0 0 0 0 22 21 1 0 0 0 0 46 47 1 0 0 0 0 48 6 1 0 0 0 0 38 36 1 0 0 0 0 29 25 1 0 0 0 0 35 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 35 29 1 0 0 0 0 50 9 1 0 0 0 0 38 40 1 0 0 0 0 6 7 1 0 0 0 0 18 40 1 0 0 0 0 9 8 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 35 1 0 0 0 0 7 8 1 0 0 0 0 32 33 1 0 0 0 0 43 50 1 0 0 0 0 33 34 1 0 0 0 0 18 19 1 0 0 0 0 25 26 1 0 0 0 0 19 20 1 0 0 0 0 26 28 1 0 0 0 0 20 36 1 0 0 0 0 26 27 2 0 0 0 0 12 13 1 0 0 0 0 29 79 1 1 0 0 0 13 42 1 0 0 0 0 35 86 1 1 0 0 0 43 42 1 1 0 0 0 50 51 1 1 0 0 0 12 50 1 0 0 0 0 43 44 1 0 0 0 0 6 5 1 0 0 0 0 18 17 1 0 0 0 0 5 4 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 40 41 1 0 0 0 0 4 3 1 0 0 0 0 9 10 1 0 0 0 0 3 2 1 0 0 0 0 45 2 1 0 0 0 0 10 11 1 0 0 0 0 2 1 1 0 0 0 0 11 12 1 0 0 0 0 48 49 1 6 0 0 0 44 4 1 0 0 0 0 38 39 1 0 0 0 0 9 65 1 1 0 0 0 48 47 1 0 0 0 0 36 37 1 0 0 0 0 20 21 1 0 0 0 0 46 97 1 0 0 0 0 46 98 1 0 0 0 0 47 99 1 0 0 0 0 47100 1 0 0 0 0 37 88 1 0 0 0 0 36 87 1 1 0 0 0 18 74 1 6 0 0 0 17 72 1 0 0 0 0 17 73 1 0 0 0 0 20 75 1 6 0 0 0 40 91 1 1 0 0 0 41 92 1 0 0 0 0 38 89 1 6 0 0 0 39 90 1 0 0 0 0 7 61 1 0 0 0 0 7 62 1 0 0 0 0 8 63 1 0 0 0 0 8 64 1 0 0 0 0 13 71 1 1 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 12 70 1 6 0 0 0 10 66 1 0 0 0 0 10 67 1 0 0 0 0 11 68 1 0 0 0 0 11 69 1 0 0 0 0 22 76 1 6 0 0 0 24 77 1 0 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 31 82 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 34 85 1 0 0 0 0 28 78 1 0 0 0 0 51104 1 0 0 0 0 44 95 1 1 0 0 0 5 58 1 0 0 0 0 5 59 1 0 0 0 0 45 96 1 1 0 0 0 3 56 1 0 0 0 0 3 57 1 0 0 0 0 2 55 1 1 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 49101 1 0 0 0 0 49102 1 0 0 0 0 49103 1 0 0 0 0 M END > <DATABASE_ID> NP0027049 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C1=C([H])O[C@@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])OC(=O)[C@]3([H])C([H])([H])[C@]45[C@@]6([H])N7C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]6([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]([H])(C7([H])[H])C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])C([H])([H])[C@@]3([H])[C@]54O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]2([H])C(=C([H])C([H])([H])[C@]12[H])C([H])([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C38H53NO12/c1-17-12-39-13-20-5-4-19-6-8-25-23(11-37(38(19,25)47)31(39)21(17)9-10-36(20,37)2)33(46)48-16-26-28(41)29(42)30(43)35(50-26)51-34-27-18(14-40)3-7-22(27)24(15-49-34)32(44)45/h3,15,17,19-23,25-31,34-35,40-43,47H,4-14,16H2,1-2H3,(H,44,45)/t17-,19+,20+,21-,22-,23-,25-,26+,27-,28+,29-,30+,31+,34+,35-,36+,37+,38+/m1/s1 > <INCHI_KEY> TZWUNPOPMCNCAH-WVLHPFGISA-N > <FORMULA> C38H53NO12 > <MOLECULAR_WEIGHT> 715.837 > <EXACT_MASS> 715.356776151 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 104 > <JCHEM_AVERAGE_POLARIZABILITY> 75.99900073953589 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,4aS,7aS)-7-(hydroxymethyl)-1-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-{[(1R,3R,4R,7S,14S,15R,18S,19S,20S)-20-hydroxy-14,18-dimethyl-12-azahexacyclo[10.6.1.1^{1,4}.0^{10,18}.0^{15,19}.0^{7,20}]icosane-3-carbonyloxy]methyl}oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid > <ALOGPS_LOGP> 1.34 > <JCHEM_LOGP> -2.170178308908575 > <ALOGPS_LOGS> -3.07 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 9 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.354925664849912 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.9225033197932073 > <JCHEM_PKA_STRONGEST_BASIC> 11.729920112513797 > <JCHEM_POLAR_SURFACE_AREA> 195.67999999999998 > <JCHEM_REFRACTIVITY> 178.74880000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.08e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,4aS,7aS)-7-(hydroxymethyl)-1-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-{[(1R,3R,4R,7S,14S,15R,18S,19S,20S)-20-hydroxy-14,18-dimethyl-12-azahexacyclo[10.6.1.1^{1,4}.0^{10,18}.0^{15,19}.0^{7,20}]icosane-3-carbonyloxy]methyl}oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0027049 (daphcalycinosidine A)RDKit 3D 104112 0 0 0 0 0 0 0 0999 V2000 1.7120 3.8492 5.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9534 3.2990 3.8051 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0738 4.0160 3.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6763 3.9793 1.6111 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 5.3774 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6257 5.2741 -0.1880 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8720 5.8232 -1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9823 4.6279 -2.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1758 3.3075 -2.3891 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3856 2.1905 -3.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5674 1.0570 -2.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9378 1.1052 -1.2846 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1288 0.8310 -0.2216 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2338 -0.1003 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4279 0.1623 -0.6418 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 -1.2854 -1.0769 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6709 -2.2482 -1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9596 -3.5359 -1.9661 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3437 -4.1308 -0.8127 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2746 -5.3814 -1.0858 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8761 -5.9154 0.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0962 -6.3831 1.0551 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -5.2831 1.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3962 -5.6042 2.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2205 -6.7146 3.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0407 -6.8507 4.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9527 -6.1230 5.1636 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6781 -7.9087 5.5582 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1634 -7.7185 3.2587 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6790 -9.1355 2.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2674 -9.6307 1.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9971 -8.6414 1.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9384 -8.7822 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9557 -7.7917 0.2539 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6645 -7.3108 2.0215 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4004 -5.2028 -2.1257 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -6.4563 -2.4951 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 -4.5667 -3.3894 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8741 -4.2832 -4.3294 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0838 -3.2704 -3.0606 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5406 -2.7813 -4.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6373 2.2109 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 3.1381 0.2066 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4774 3.0545 1.5203 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7626 3.3491 2.8335 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0597 4.7008 2.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4808 5.1196 1.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2154 4.6627 0.1111 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8675 5.1374 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4214 2.5555 -1.0436 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8405 2.4007 -0.8575 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8603 3.3466 5.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5143 4.9251 5.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5920 3.6810 5.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2434 2.2438 3.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2289 5.0378 3.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0209 3.4804 3.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4963 5.7604 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0772 6.0909 1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 4.4610 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0907 6.5277 -1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8095 6.3928 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 5.0247 -3.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0454 4.3626 -2.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 3.5206 -2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0049 2.4552 -4.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4419 1.9140 -3.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8075 0.0889 -3.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 1.2418 -2.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7544 0.3848 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3413 0.3654 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3478 -2.4746 -0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2424 -1.8271 -2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 -4.2213 -2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 -6.1018 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8787 -6.9489 0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0781 -4.8020 3.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2842 -7.8711 6.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5322 -7.7847 4.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7045 -9.1431 2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -9.7672 3.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2973 -10.6644 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 -9.7636 0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3904 -8.6763 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 -6.9319 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5806 -6.8154 2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2050 -4.5740 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 -6.7755 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1549 -5.2684 -3.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4107 -5.1009 -4.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8117 -2.5163 -2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1706 -2.7715 -4.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3806 2.5449 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1461 2.1662 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8713 2.0287 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0441 2.5593 3.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 5.4999 3.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7673 4.6785 3.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5654 6.2154 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5169 4.7494 1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8028 4.5781 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6012 5.1314 -1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1197 6.1900 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1307 2.8651 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 6 60 1 6 13 14 1 0 14 16 1 0 17 16 1 0 14 15 2 0 48 43 1 0 22 21 1 0 46 47 1 0 48 6 1 0 38 36 1 0 29 25 1 0 35 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 35 29 1 0 50 9 1 0 38 40 1 0 6 7 1 0 18 40 1 0 9 8 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 35 1 0 7 8 1 0 32 33 1 0 43 50 1 0 33 34 1 0 18 19 1 0 25 26 1 0 19 20 1 0 26 28 1 0 20 36 1 0 26 27 2 0 12 13 1 0 29 79 1 1 13 42 1 0 35 86 1 1 43 42 1 1 50 51 1 1 12 50 1 0 43 44 1 0 6 5 1 0 18 17 1 0 5 4 1 0 44 45 1 0 45 46 1 0 40 41 1 0 4 3 1 0 9 10 1 0 3 2 1 0 45 2 1 0 10 11 1 0 2 1 1 0 11 12 1 0 48 49 1 6 44 4 1 0 38 39 1 0 9 65 1 1 48 47 1 0 36 37 1 0 20 21 1 0 46 97 1 0 46 98 1 0 47 99 1 0 47100 1 0 37 88 1 0 36 87 1 1 18 74 1 6 17 72 1 0 17 73 1 0 20 75 1 6 40 91 1 1 41 92 1 0 38 89 1 6 39 90 1 0 7 61 1 0 7 62 1 0 8 63 1 0 8 64 1 0 13 71 1 1 42 93 1 0 42 94 1 0 12 70 1 6 10 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 22 76 1 6 24 77 1 0 30 80 1 0 30 81 1 0 31 82 1 0 33 83 1 0 33 84 1 0 34 85 1 0 28 78 1 0 51104 1 0 44 95 1 1 5 58 1 0 5 59 1 0 45 96 1 1 3 56 1 0 3 57 1 0 2 55 1 1 1 52 1 0 1 53 1 0 1 54 1 0 49101 1 0 49102 1 0 49103 1 0 M END PDB for NP0027049 (daphcalycinosidine 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 1.712 3.849 5.202 0.00 0.00 C+0 HETATM 2 C UNK 0 1.953 3.299 3.805 0.00 0.00 C+0 HETATM 3 C UNK 0 3.074 4.016 3.037 0.00 0.00 C+0 HETATM 4 N UNK 0 2.676 3.979 1.611 0.00 0.00 N+0 HETATM 5 C UNK 0 2.502 5.377 1.057 0.00 0.00 C+0 HETATM 6 C UNK 0 1.626 5.274 -0.188 0.00 0.00 C+0 HETATM 7 C UNK 0 1.872 5.823 -1.599 0.00 0.00 C+0 HETATM 8 C UNK 0 1.982 4.628 -2.657 0.00 0.00 C+0 HETATM 9 C UNK 0 1.176 3.308 -2.389 0.00 0.00 C+0 HETATM 10 C UNK 0 1.386 2.191 -3.413 0.00 0.00 C+0 HETATM 11 C UNK 0 0.567 1.057 -2.776 0.00 0.00 C+0 HETATM 12 C UNK 0 0.938 1.105 -1.285 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.129 0.831 -0.222 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.234 -0.100 -0.671 0.00 0.00 C+0 HETATM 15 O UNK 0 -2.428 0.162 -0.642 0.00 0.00 O+0 HETATM 16 O UNK 0 -0.703 -1.285 -1.077 0.00 0.00 O+0 HETATM 17 C UNK 0 -1.671 -2.248 -1.527 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.960 -3.536 -1.966 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.344 -4.131 -0.813 0.00 0.00 O+0 HETATM 20 C UNK 0 0.275 -5.381 -1.086 0.00 0.00 C+0 HETATM 21 O UNK 0 0.876 -5.915 0.099 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.096 -6.383 1.055 0.00 0.00 C+0 HETATM 23 O UNK 0 -0.715 -5.283 1.728 0.00 0.00 O+0 HETATM 24 C UNK 0 -1.396 -5.604 2.870 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.220 -6.715 3.599 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.041 -6.851 4.817 0.00 0.00 C+0 HETATM 27 O UNK 0 -2.953 -6.123 5.164 0.00 0.00 O+0 HETATM 28 O UNK 0 -1.678 -7.909 5.558 0.00 0.00 O+0 HETATM 29 C UNK 0 -0.163 -7.718 3.259 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.679 -9.136 2.961 0.00 0.00 C+0 HETATM 31 C UNK 0 0.267 -9.631 1.916 0.00 0.00 C+0 HETATM 32 C UNK 0 0.997 -8.641 1.381 0.00 0.00 C+0 HETATM 33 C UNK 0 1.938 -8.782 0.229 0.00 0.00 C+0 HETATM 34 O UNK 0 2.956 -7.792 0.254 0.00 0.00 O+0 HETATM 35 C UNK 0 0.665 -7.311 2.022 0.00 0.00 C+0 HETATM 36 C UNK 0 1.400 -5.203 -2.126 0.00 0.00 C+0 HETATM 37 O UNK 0 2.000 -6.456 -2.495 0.00 0.00 O+0 HETATM 38 C UNK 0 0.825 -4.567 -3.389 0.00 0.00 C+0 HETATM 39 O UNK 0 1.874 -4.283 -4.329 0.00 0.00 O+0 HETATM 40 C UNK 0 0.084 -3.270 -3.061 0.00 0.00 C+0 HETATM 41 O UNK 0 -0.541 -2.781 -4.251 0.00 0.00 O+0 HETATM 42 C UNK 0 -0.637 2.211 0.205 0.00 0.00 C+0 HETATM 43 C UNK 0 0.598 3.138 0.207 0.00 0.00 C+0 HETATM 44 C UNK 0 1.477 3.054 1.520 0.00 0.00 C+0 HETATM 45 C UNK 0 0.763 3.349 2.833 0.00 0.00 C+0 HETATM 46 C UNK 0 0.060 4.701 2.817 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.481 5.120 1.456 0.00 0.00 C+0 HETATM 48 C UNK 0 0.215 4.663 0.111 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.868 5.137 -0.909 0.00 0.00 C+0 HETATM 50 C UNK 0 1.421 2.555 -1.044 0.00 0.00 C+0 HETATM 51 O UNK 0 2.841 2.401 -0.858 0.00 0.00 O+0 HETATM 52 H UNK 0 0.860 3.347 5.672 0.00 0.00 H+0 HETATM 53 H UNK 0 1.514 4.925 5.201 0.00 0.00 H+0 HETATM 54 H UNK 0 2.592 3.681 5.832 0.00 0.00 H+0 HETATM 55 H UNK 0 2.243 2.244 3.919 0.00 0.00 H+0 HETATM 56 H UNK 0 3.229 5.038 3.402 0.00 0.00 H+0 HETATM 57 H UNK 0 4.021 3.480 3.166 0.00 0.00 H+0 HETATM 58 H UNK 0 3.496 5.760 0.796 0.00 0.00 H+0 HETATM 59 H UNK 0 2.077 6.091 1.766 0.00 0.00 H+0 HETATM 60 H UNK 0 2.252 4.461 -0.494 0.00 0.00 H+0 HETATM 61 H UNK 0 1.091 6.528 -1.899 0.00 0.00 H+0 HETATM 62 H UNK 0 2.809 6.393 -1.628 0.00 0.00 H+0 HETATM 63 H UNK 0 1.704 5.025 -3.641 0.00 0.00 H+0 HETATM 64 H UNK 0 3.045 4.363 -2.734 0.00 0.00 H+0 HETATM 65 H UNK 0 0.113 3.521 -2.490 0.00 0.00 H+0 HETATM 66 H UNK 0 1.005 2.455 -4.404 0.00 0.00 H+0 HETATM 67 H UNK 0 2.442 1.914 -3.504 0.00 0.00 H+0 HETATM 68 H UNK 0 0.808 0.089 -3.226 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.503 1.242 -2.928 0.00 0.00 H+0 HETATM 70 H UNK 0 1.754 0.385 -1.133 0.00 0.00 H+0 HETATM 71 H UNK 0 0.341 0.365 0.655 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.348 -2.475 -0.694 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.242 -1.827 -2.362 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.732 -4.221 -2.339 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.464 -6.102 -1.462 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.879 -6.949 0.529 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.078 -4.802 3.134 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.284 -7.871 6.328 0.00 0.00 H+0 HETATM 79 H UNK 0 0.532 -7.785 4.110 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.704 -9.143 2.575 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.635 -9.767 3.853 0.00 0.00 H+0 HETATM 82 H UNK 0 0.297 -10.664 1.595 0.00 0.00 H+0 HETATM 83 H UNK 0 2.423 -9.764 0.231 0.00 0.00 H+0 HETATM 84 H UNK 0 1.390 -8.676 -0.713 0.00 0.00 H+0 HETATM 85 H UNK 0 2.526 -6.932 0.422 0.00 0.00 H+0 HETATM 86 H UNK 0 1.581 -6.815 2.370 0.00 0.00 H+0 HETATM 87 H UNK 0 2.205 -4.574 -1.724 0.00 0.00 H+0 HETATM 88 H UNK 0 2.494 -6.776 -1.713 0.00 0.00 H+0 HETATM 89 H UNK 0 0.155 -5.268 -3.902 0.00 0.00 H+0 HETATM 90 H UNK 0 2.411 -5.101 -4.369 0.00 0.00 H+0 HETATM 91 H UNK 0 0.812 -2.516 -2.737 0.00 0.00 H+0 HETATM 92 H UNK 0 0.171 -2.772 -4.924 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.381 2.545 -0.526 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.146 2.166 1.172 0.00 0.00 H+0 HETATM 95 H UNK 0 1.871 2.029 1.579 0.00 0.00 H+0 HETATM 96 H UNK 0 0.044 2.559 3.080 0.00 0.00 H+0 HETATM 97 H UNK 0 0.706 5.500 3.192 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.767 4.678 3.539 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.565 6.215 1.460 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.517 4.749 1.435 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.803 4.578 -0.810 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.601 5.131 -1.961 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.120 6.190 -0.718 0.00 0.00 H+0 HETATM 104 H UNK 0 3.131 2.865 -0.046 0.00 0.00 H+0 CONECT 1 2 52 53 54 CONECT 2 3 45 1 55 CONECT 3 4 2 56 57 CONECT 4 5 3 44 CONECT 5 6 4 58 59 CONECT 6 60 48 7 5 CONECT 7 6 8 61 62 CONECT 8 9 7 63 64 CONECT 9 50 8 10 65 CONECT 10 9 11 66 67 CONECT 11 10 12 68 69 CONECT 12 13 50 11 70 CONECT 13 14 12 42 71 CONECT 14 13 16 15 CONECT 15 14 CONECT 16 14 17 CONECT 17 16 18 72 73 CONECT 18 40 19 17 74 CONECT 19 18 20 CONECT 20 19 36 21 75 CONECT 21 22 20 CONECT 22 21 35 23 76 CONECT 23 22 24 CONECT 24 23 25 77 CONECT 25 29 24 26 CONECT 26 25 28 27 CONECT 27 26 CONECT 28 26 78 CONECT 29 25 35 30 79 CONECT 30 29 31 80 81 CONECT 31 30 32 82 CONECT 32 31 35 33 CONECT 33 32 34 83 84 CONECT 34 33 85 CONECT 35 22 29 32 86 CONECT 36 38 20 37 87 CONECT 37 36 88 CONECT 38 36 40 39 89 CONECT 39 38 90 CONECT 40 38 18 41 91 CONECT 41 40 92 CONECT 42 13 43 93 94 CONECT 43 48 50 42 44 CONECT 44 43 45 4 95 CONECT 45 44 46 2 96 CONECT 46 47 45 97 98 CONECT 47 46 48 99 100 CONECT 48 43 6 49 47 CONECT 49 48 101 102 103 CONECT 50 9 43 51 12 CONECT 51 50 104 CONECT 52 1 CONECT 53 1 CONECT 54 1 CONECT 55 2 CONECT 56 3 CONECT 57 3 CONECT 58 5 CONECT 59 5 CONECT 60 6 CONECT 61 7 CONECT 62 7 CONECT 63 8 CONECT 64 8 CONECT 65 9 CONECT 66 10 CONECT 67 10 CONECT 68 11 CONECT 69 11 CONECT 70 12 CONECT 71 13 CONECT 72 17 CONECT 73 17 CONECT 74 18 CONECT 75 20 CONECT 76 22 CONECT 77 24 CONECT 78 28 CONECT 79 29 CONECT 80 30 CONECT 81 30 CONECT 82 31 CONECT 83 33 CONECT 84 33 CONECT 85 34 CONECT 86 35 CONECT 87 36 CONECT 88 37 CONECT 89 38 CONECT 90 39 CONECT 91 40 CONECT 92 41 CONECT 93 42 CONECT 94 42 CONECT 95 44 CONECT 96 45 CONECT 97 46 CONECT 98 46 CONECT 99 47 CONECT 100 47 CONECT 101 49 CONECT 102 49 CONECT 103 49 CONECT 104 51 MASTER 0 0 0 0 0 0 0 0 104 0 224 0 END SMILES for NP0027049 (daphcalycinosidine A)[H]OC(=O)C1=C([H])O[C@@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])OC(=O)[C@]3([H])C([H])([H])[C@]45[C@@]6([H])N7C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]6([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]([H])(C7([H])[H])C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])C([H])([H])[C@@]3([H])[C@]54O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]2([H])C(=C([H])C([H])([H])[C@]12[H])C([H])([H])O[H] INCHI for NP0027049 (daphcalycinosidine A)InChI=1S/C38H53NO12/c1-17-12-39-13-20-5-4-19-6-8-25-23(11-37(38(19,25)47)31(39)21(17)9-10-36(20,37)2)33(46)48-16-26-28(41)29(42)30(43)35(50-26)51-34-27-18(14-40)3-7-22(27)24(15-49-34)32(44)45/h3,15,17,19-23,25-31,34-35,40-43,47H,4-14,16H2,1-2H3,(H,44,45)/t17-,19+,20+,21-,22-,23-,25-,26+,27-,28+,29-,30+,31+,34+,35-,36+,37+,38+/m1/s1 3D Structure for NP0027049 (daphcalycinosidine A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C38H53NO12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 715.8370 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 715.35678 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,4aS,7aS)-7-(hydroxymethyl)-1-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-{[(1R,3R,4R,7S,14S,15R,18S,19S,20S)-20-hydroxy-14,18-dimethyl-12-azahexacyclo[10.6.1.1^{1,4}.0^{10,18}.0^{15,19}.0^{7,20}]icosane-3-carbonyloxy]methyl}oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,4aS,7aS)-7-(hydroxymethyl)-1-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-{[(1R,3R,4R,7S,14S,15R,18S,19S,20S)-20-hydroxy-14,18-dimethyl-12-azahexacyclo[10.6.1.1^{1,4}.0^{10,18}.0^{15,19}.0^{7,20}]icosane-3-carbonyloxy]methyl}oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)C1=C([H])O[C@@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])OC(=O)[C@]3([H])C([H])([H])[C@]45[C@@]6([H])N7C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]6([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]([H])(C7([H])[H])C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])C([H])([H])[C@@]3([H])[C@]54O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]2([H])C(=C([H])C([H])([H])[C@]12[H])C([H])([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C38H53NO12/c1-17-12-39-13-20-5-4-19-6-8-25-23(11-37(38(19,25)47)31(39)21(17)9-10-36(20,37)2)33(46)48-16-26-28(41)29(42)30(43)35(50-26)51-34-27-18(14-40)3-7-22(27)24(15-49-34)32(44)45/h3,15,17,19-23,25-31,34-35,40-43,47H,4-14,16H2,1-2H3,(H,44,45)/t17-,19+,20+,21-,22-,23-,25-,26+,27-,28+,29-,30+,31+,34+,35-,36+,37+,38+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | TZWUNPOPMCNCAH-WVLHPFGISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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