Showing NP-Card for borassoside D (NP0032763)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 23:28:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:02:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0032763 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | borassoside D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | borassoside D is found in Borassus flabellifer, Dioscorea futschauensis , Dioscorea panthaica and Dioscorea villosa . It was first documented in 2007 (Yoshikawa, M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0032763 (borassoside D)Mrv1652306202101283D 113120 0 0 0 0 999 V2000 6.9217 4.5284 3.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1024 3.2620 2.9562 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8264 2.4150 2.9536 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9929 1.2121 2.0253 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4500 1.6637 0.6266 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6625 2.4119 0.7370 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5168 3.5950 1.5215 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4136 2.4427 -0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5314 1.5314 -0.6521 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0610 2.0187 -2.0124 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8221 0.7129 -2.7947 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4385 0.0881 -2.4439 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3280 0.8558 -3.1910 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0195 0.2333 -3.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2161 -1.0435 -2.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 -1.5371 -2.3336 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6769 -1.9778 -0.8632 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9230 -2.6226 -0.5870 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9819 -1.7134 -0.2758 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7798 -1.2257 1.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7990 -0.3062 1.4558 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3866 0.2370 2.8299 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1103 0.8695 2.7287 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1834 -0.9793 1.5139 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1249 0.0519 1.8675 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4027 -0.4169 2.3093 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2281 -0.6688 1.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0135 0.4359 0.6981 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1774 0.2560 -0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4014 1.7953 1.0514 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1589 2.8786 0.5068 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3488 1.9361 2.5792 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4266 2.9858 2.9159 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9848 0.6227 3.2925 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1476 0.0794 3.9342 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4827 -1.6206 0.1451 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6218 -2.4972 0.2009 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3143 -2.4743 -0.3638 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6062 -2.8579 -1.7197 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5675 -2.9853 -0.5420 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8256 -2.4882 -0.9500 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9275 -2.0376 -2.4350 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7386 -3.2652 -3.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3425 -1.4135 -2.7859 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5141 -2.1720 -2.1412 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8554 -1.6446 -2.6291 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0666 -0.1367 -2.4014 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2595 0.2753 -3.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2791 0.2154 -0.8931 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6849 0.5222 -0.3783 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4177 -0.7020 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1330 5.1663 3.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6512 4.2811 4.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8488 5.1106 3.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9003 2.6587 3.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9712 3.0185 2.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5996 2.0683 3.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0454 0.6643 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7453 0.5513 2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8037 4.2741 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4878 4.1023 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 1.3672 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1724 2.6499 -1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8287 2.6371 -2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8399 0.9225 -3.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2574 0.1933 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 0.9256 -4.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2741 1.8815 -2.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8690 0.8965 -3.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8975 -2.3597 -2.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3552 -0.7561 -2.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5478 -1.1073 -0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9788 -0.8820 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8051 0.5366 0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2939 -0.5710 3.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0991 0.9763 3.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5288 0.2148 2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1831 -1.7551 2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2906 -1.3699 2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0105 0.3514 1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2067 0.3107 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8401 1.0128 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5916 -0.7333 -1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3938 1.8814 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8091 3.6938 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3224 2.2923 2.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5340 2.7019 2.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2471 0.8171 4.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4325 0.7192 4.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7316 -0.8454 -0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4096 -1.9339 0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2475 -3.4046 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4711 -3.3111 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5771 -3.1998 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7849 -3.9470 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0994 -1.6537 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5355 -3.2981 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 -2.9652 -4.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2095 -3.7861 -3.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5295 -4.0070 -3.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 -1.4897 -3.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4705 -2.0970 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4594 -3.2386 -2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9288 -1.8697 -3.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -2.2104 -2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0261 0.1072 -4.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1522 -0.3179 -3.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5184 1.3335 -3.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8148 -0.5480 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3119 0.9405 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8334 -1.2328 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3776 -0.4189 0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6191 -1.4084 -0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 21 20 1 0 0 0 0 20 19 1 0 0 0 0 24 25 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 30 28 1 0 0 0 0 22 23 1 0 0 0 0 28 27 1 0 0 0 0 27 26 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 50 49 1 0 0 0 0 49 9 1 0 0 0 0 9 8 1 0 0 0 0 5 50 1 0 0 0 0 47 11 1 0 0 0 0 34 35 1 0 0 0 0 7 2 1 0 0 0 0 10 9 1 0 0 0 0 49 47 1 0 0 0 0 11 10 1 0 0 0 0 40 17 1 0 0 0 0 26 25 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 40 41 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 42 41 1 0 0 0 0 42 15 1 0 0 0 0 2 1 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 42 44 1 0 0 0 0 15 14 2 0 0 0 0 14 13 1 0 0 0 0 13 12 1 0 0 0 0 44 12 1 0 0 0 0 26 34 1 0 0 0 0 34 32 1 0 0 0 0 32 30 1 0 0 0 0 19 38 1 0 0 0 0 44 45 1 0 0 0 0 12 11 1 0 0 0 0 47 46 1 0 0 0 0 46 45 1 0 0 0 0 38 36 1 0 0 0 0 42 43 1 6 0 0 0 17 18 1 0 0 0 0 36 24 1 0 0 0 0 47 48 1 6 0 0 0 24 21 1 0 0 0 0 50 51 1 0 0 0 0 5 8 1 0 0 0 0 28 29 1 0 0 0 0 19 18 1 0 0 0 0 21 22 1 0 0 0 0 7 60 1 0 0 0 0 7 61 1 0 0 0 0 2 55 1 1 0 0 0 3 56 1 0 0 0 0 3 57 1 0 0 0 0 4 58 1 0 0 0 0 4 59 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 31 85 1 0 0 0 0 26 79 1 1 0 0 0 30 84 1 6 0 0 0 32 86 1 1 0 0 0 33 87 1 0 0 0 0 34 88 1 1 0 0 0 35 89 1 0 0 0 0 29 81 1 0 0 0 0 29 82 1 0 0 0 0 29 83 1 0 0 0 0 28 80 1 1 0 0 0 19 73 1 6 0 0 0 24 78 1 1 0 0 0 36 90 1 6 0 0 0 37 91 1 0 0 0 0 38 92 1 1 0 0 0 39 93 1 0 0 0 0 22 75 1 0 0 0 0 22 76 1 0 0 0 0 21 74 1 6 0 0 0 23 77 1 0 0 0 0 50110 1 6 0 0 0 49109 1 1 0 0 0 9 62 1 1 0 0 0 11 65 1 6 0 0 0 10 63 1 0 0 0 0 10 64 1 0 0 0 0 40 94 1 0 0 0 0 40 95 1 0 0 0 0 17 72 1 1 0 0 0 16 70 1 0 0 0 0 16 71 1 0 0 0 0 41 96 1 0 0 0 0 41 97 1 0 0 0 0 14 69 1 0 0 0 0 13 67 1 0 0 0 0 13 68 1 0 0 0 0 44101 1 6 0 0 0 12 66 1 1 0 0 0 46104 1 0 0 0 0 46105 1 0 0 0 0 45102 1 0 0 0 0 45103 1 0 0 0 0 43 98 1 0 0 0 0 43 99 1 0 0 0 0 43100 1 0 0 0 0 48106 1 0 0 0 0 48107 1 0 0 0 0 48108 1 0 0 0 0 51111 1 0 0 0 0 51112 1 0 0 0 0 51113 1 0 0 0 0 M END 3D MOL for NP0032763 (borassoside D)RDKit 3D 113120 0 0 0 0 0 0 0 0999 V2000 6.9217 4.5284 3.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1024 3.2620 2.9562 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8264 2.4150 2.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9929 1.2121 2.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4500 1.6637 0.6266 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6625 2.4119 0.7370 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5168 3.5950 1.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4136 2.4427 -0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5314 1.5314 -0.6521 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0610 2.0187 -2.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8221 0.7129 -2.7947 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4385 0.0881 -2.4439 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3280 0.8558 -3.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0195 0.2333 -3.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2161 -1.0435 -2.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 -1.5371 -2.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6769 -1.9778 -0.8632 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9230 -2.6226 -0.5870 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9819 -1.7134 -0.2758 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7798 -1.2257 1.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7990 -0.3062 1.4558 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3866 0.2370 2.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1103 0.8695 2.7287 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1834 -0.9793 1.5139 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1249 0.0519 1.8675 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4027 -0.4169 2.3093 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2281 -0.6688 1.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0135 0.4359 0.6981 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1774 0.2560 -0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4014 1.7953 1.0514 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1589 2.8786 0.5068 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3488 1.9361 2.5792 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4266 2.9858 2.9159 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9848 0.6227 3.2925 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1476 0.0794 3.9342 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4827 -1.6206 0.1451 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6218 -2.4972 0.2009 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3143 -2.4743 -0.3638 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6062 -2.8579 -1.7197 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5675 -2.9853 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8256 -2.4882 -0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9275 -2.0376 -2.4350 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7386 -3.2652 -3.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3425 -1.4135 -2.7859 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5141 -2.1720 -2.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8554 -1.6446 -2.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0666 -0.1367 -2.4014 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2595 0.2753 -3.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2791 0.2154 -0.8931 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6849 0.5222 -0.3783 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4177 -0.7020 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1330 5.1663 3.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6512 4.2811 4.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8488 5.1106 3.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9003 2.6587 3.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9712 3.0185 2.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5996 2.0683 3.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0454 0.6643 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7453 0.5513 2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8037 4.2741 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4878 4.1023 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 1.3672 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1724 2.6499 -1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8287 2.6371 -2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8399 0.9225 -3.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2574 0.1933 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 0.9256 -4.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2741 1.8815 -2.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8690 0.8965 -3.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8975 -2.3597 -2.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3552 -0.7561 -2.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5478 -1.1073 -0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9788 -0.8820 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8051 0.5366 0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2939 -0.5710 3.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0991 0.9763 3.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5288 0.2148 2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1831 -1.7551 2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2906 -1.3699 2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0105 0.3514 1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2067 0.3107 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8401 1.0128 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5916 -0.7333 -1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3938 1.8814 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8091 3.6938 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3224 2.2923 2.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5340 2.7019 2.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2471 0.8171 4.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4325 0.7192 4.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7316 -0.8454 -0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4096 -1.9339 0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2475 -3.4046 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4711 -3.3111 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5771 -3.1998 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7849 -3.9470 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0994 -1.6537 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5355 -3.2981 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 -2.9652 -4.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2095 -3.7861 -3.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5295 -4.0070 -3.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 -1.4897 -3.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4705 -2.0970 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4594 -3.2386 -2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9288 -1.8697 -3.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -2.2104 -2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0261 0.1072 -4.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1522 -0.3179 -3.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5184 1.3335 -3.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8148 -0.5480 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3119 0.9405 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8334 -1.2328 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3776 -0.4189 0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6191 -1.4084 -0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 21 20 1 0 20 19 1 0 24 25 1 0 36 37 1 0 38 39 1 0 30 28 1 0 22 23 1 0 28 27 1 0 27 26 1 0 30 31 1 0 32 33 1 0 50 49 1 0 49 9 1 0 9 8 1 0 5 50 1 0 47 11 1 0 34 35 1 0 7 2 1 0 10 9 1 0 49 47 1 0 11 10 1 0 40 17 1 0 26 25 1 0 2 3 1 0 3 4 1 0 4 5 1 0 40 41 1 0 17 16 1 0 16 15 1 0 42 41 1 0 42 15 1 0 2 1 1 0 5 6 1 1 6 7 1 0 42 44 1 0 15 14 2 0 14 13 1 0 13 12 1 0 44 12 1 0 26 34 1 0 34 32 1 0 32 30 1 0 19 38 1 0 44 45 1 0 12 11 1 0 47 46 1 0 46 45 1 0 38 36 1 0 42 43 1 6 17 18 1 0 36 24 1 0 47 48 1 6 24 21 1 0 50 51 1 0 5 8 1 0 28 29 1 0 19 18 1 0 21 22 1 0 7 60 1 0 7 61 1 0 2 55 1 1 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 1 52 1 0 1 53 1 0 1 54 1 0 31 85 1 0 26 79 1 1 30 84 1 6 32 86 1 1 33 87 1 0 34 88 1 1 35 89 1 0 29 81 1 0 29 82 1 0 29 83 1 0 28 80 1 1 19 73 1 6 24 78 1 1 36 90 1 6 37 91 1 0 38 92 1 1 39 93 1 0 22 75 1 0 22 76 1 0 21 74 1 6 23 77 1 0 50110 1 6 49109 1 1 9 62 1 1 11 65 1 6 10 63 1 0 10 64 1 0 40 94 1 0 40 95 1 0 17 72 1 1 16 70 1 0 16 71 1 0 41 96 1 0 41 97 1 0 14 69 1 0 13 67 1 0 13 68 1 0 44101 1 6 12 66 1 1 46104 1 0 46105 1 0 45102 1 0 45103 1 0 43 98 1 0 43 99 1 0 43100 1 0 48106 1 0 48107 1 0 48108 1 0 51111 1 0 51112 1 0 51113 1 0 M END 3D SDF for NP0032763 (borassoside D)Mrv1652306202101283D 113120 0 0 0 0 999 V2000 6.9217 4.5284 3.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1024 3.2620 2.9562 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8264 2.4150 2.9536 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9929 1.2121 2.0253 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4500 1.6637 0.6266 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6625 2.4119 0.7370 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5168 3.5950 1.5215 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4136 2.4427 -0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5314 1.5314 -0.6521 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0610 2.0187 -2.0124 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8221 0.7129 -2.7947 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4385 0.0881 -2.4439 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3280 0.8558 -3.1910 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0195 0.2333 -3.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2161 -1.0435 -2.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 -1.5371 -2.3336 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6769 -1.9778 -0.8632 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9230 -2.6226 -0.5870 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9819 -1.7134 -0.2758 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7798 -1.2257 1.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7990 -0.3062 1.4558 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3866 0.2370 2.8299 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1103 0.8695 2.7287 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1834 -0.9793 1.5139 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1249 0.0519 1.8675 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4027 -0.4169 2.3093 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2281 -0.6688 1.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0135 0.4359 0.6981 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1774 0.2560 -0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4014 1.7953 1.0514 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1589 2.8786 0.5068 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3488 1.9361 2.5792 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4266 2.9858 2.9159 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9848 0.6227 3.2925 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1476 0.0794 3.9342 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4827 -1.6206 0.1451 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6218 -2.4972 0.2009 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3143 -2.4743 -0.3638 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6062 -2.8579 -1.7197 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5675 -2.9853 -0.5420 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8256 -2.4882 -0.9500 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9275 -2.0376 -2.4350 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7386 -3.2652 -3.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3425 -1.4135 -2.7859 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5141 -2.1720 -2.1412 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8554 -1.6446 -2.6291 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0666 -0.1367 -2.4014 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2595 0.2753 -3.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2791 0.2154 -0.8931 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6849 0.5222 -0.3783 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4177 -0.7020 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1330 5.1663 3.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6512 4.2811 4.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8488 5.1106 3.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9003 2.6587 3.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9712 3.0185 2.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5996 2.0683 3.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0454 0.6643 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7453 0.5513 2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8037 4.2741 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4878 4.1023 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 1.3672 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1724 2.6499 -1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8287 2.6371 -2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8399 0.9225 -3.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2574 0.1933 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 0.9256 -4.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2741 1.8815 -2.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8690 0.8965 -3.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8975 -2.3597 -2.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3552 -0.7561 -2.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5478 -1.1073 -0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9788 -0.8820 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8051 0.5366 0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2939 -0.5710 3.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0991 0.9763 3.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5288 0.2148 2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1831 -1.7551 2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2906 -1.3699 2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0105 0.3514 1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2067 0.3107 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8401 1.0128 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5916 -0.7333 -1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3938 1.8814 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8091 3.6938 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3224 2.2923 2.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5340 2.7019 2.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2471 0.8171 4.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4325 0.7192 4.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7316 -0.8454 -0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4096 -1.9339 0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2475 -3.4046 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4711 -3.3111 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5771 -3.1998 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7849 -3.9470 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0994 -1.6537 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5355 -3.2981 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 -2.9652 -4.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2095 -3.7861 -3.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5295 -4.0070 -3.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 -1.4897 -3.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4705 -2.0970 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4594 -3.2386 -2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9288 -1.8697 -3.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -2.2104 -2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0261 0.1072 -4.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1522 -0.3179 -3.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5184 1.3335 -3.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8148 -0.5480 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3119 0.9405 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8334 -1.2328 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3776 -0.4189 0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6191 -1.4084 -0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 21 20 1 0 0 0 0 20 19 1 0 0 0 0 24 25 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 30 28 1 0 0 0 0 22 23 1 0 0 0 0 28 27 1 0 0 0 0 27 26 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 50 49 1 0 0 0 0 49 9 1 0 0 0 0 9 8 1 0 0 0 0 5 50 1 0 0 0 0 47 11 1 0 0 0 0 34 35 1 0 0 0 0 7 2 1 0 0 0 0 10 9 1 0 0 0 0 49 47 1 0 0 0 0 11 10 1 0 0 0 0 40 17 1 0 0 0 0 26 25 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 40 41 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 42 41 1 0 0 0 0 42 15 1 0 0 0 0 2 1 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 42 44 1 0 0 0 0 15 14 2 0 0 0 0 14 13 1 0 0 0 0 13 12 1 0 0 0 0 44 12 1 0 0 0 0 26 34 1 0 0 0 0 34 32 1 0 0 0 0 32 30 1 0 0 0 0 19 38 1 0 0 0 0 44 45 1 0 0 0 0 12 11 1 0 0 0 0 47 46 1 0 0 0 0 46 45 1 0 0 0 0 38 36 1 0 0 0 0 42 43 1 6 0 0 0 17 18 1 0 0 0 0 36 24 1 0 0 0 0 47 48 1 6 0 0 0 24 21 1 0 0 0 0 50 51 1 0 0 0 0 5 8 1 0 0 0 0 28 29 1 0 0 0 0 19 18 1 0 0 0 0 21 22 1 0 0 0 0 7 60 1 0 0 0 0 7 61 1 0 0 0 0 2 55 1 1 0 0 0 3 56 1 0 0 0 0 3 57 1 0 0 0 0 4 58 1 0 0 0 0 4 59 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 31 85 1 0 0 0 0 26 79 1 1 0 0 0 30 84 1 6 0 0 0 32 86 1 1 0 0 0 33 87 1 0 0 0 0 34 88 1 1 0 0 0 35 89 1 0 0 0 0 29 81 1 0 0 0 0 29 82 1 0 0 0 0 29 83 1 0 0 0 0 28 80 1 1 0 0 0 19 73 1 6 0 0 0 24 78 1 1 0 0 0 36 90 1 6 0 0 0 37 91 1 0 0 0 0 38 92 1 1 0 0 0 39 93 1 0 0 0 0 22 75 1 0 0 0 0 22 76 1 0 0 0 0 21 74 1 6 0 0 0 23 77 1 0 0 0 0 50110 1 6 0 0 0 49109 1 1 0 0 0 9 62 1 1 0 0 0 11 65 1 6 0 0 0 10 63 1 0 0 0 0 10 64 1 0 0 0 0 40 94 1 0 0 0 0 40 95 1 0 0 0 0 17 72 1 1 0 0 0 16 70 1 0 0 0 0 16 71 1 0 0 0 0 41 96 1 0 0 0 0 41 97 1 0 0 0 0 14 69 1 0 0 0 0 13 67 1 0 0 0 0 13 68 1 0 0 0 0 44101 1 6 0 0 0 12 66 1 1 0 0 0 46104 1 0 0 0 0 46105 1 0 0 0 0 45102 1 0 0 0 0 45103 1 0 0 0 0 43 98 1 0 0 0 0 43 99 1 0 0 0 0 43100 1 0 0 0 0 48106 1 0 0 0 0 48107 1 0 0 0 0 48108 1 0 0 0 0 51111 1 0 0 0 0 51112 1 0 0 0 0 51113 1 0 0 0 0 M END > <DATABASE_ID> NP0032763 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])([H])C3=C([H])C([H])([H])[C@]4([H])[C@@]5([H])C([H])([H])[C@]6([H])O[C@]7(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]([H])(C([H])([H])[H])[C@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(45)31(43)34(27(16-40)49-36)50-35-32(44)30(42)29(41)20(3)47-35/h6,18-20,22-36,40-45H,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-/m0/s1 > <INCHI_KEY> ZUMDKMTZYHACBK-LHCHTWNSSA-N > <FORMULA> C39H62O12 > <MOLECULAR_WEIGHT> 722.913 > <EXACT_MASS> 722.424127436 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 113 > <JCHEM_AVERAGE_POLARIZABILITY> 80.36000714494223 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2S,2'R,4'S,5S,7'S,8'R,9'S,12'R,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol > <ALOGPS_LOGP> 2.40 > <JCHEM_LOGP> 2.4325441293333316 > <ALOGPS_LOGS> -4.11 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.499099603336287 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.947091490074246 > <JCHEM_PKA_STRONGEST_BASIC> -2.9813780588928136 > <JCHEM_POLAR_SURFACE_AREA> 176.76 > <JCHEM_REFRACTIVITY> 183.54880000000009 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.66e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2S,2'R,4'S,5S,7'S,8'R,9'S,12'R,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0032763 (borassoside D)RDKit 3D 113120 0 0 0 0 0 0 0 0999 V2000 6.9217 4.5284 3.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1024 3.2620 2.9562 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8264 2.4150 2.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9929 1.2121 2.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4500 1.6637 0.6266 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6625 2.4119 0.7370 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5168 3.5950 1.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4136 2.4427 -0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5314 1.5314 -0.6521 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0610 2.0187 -2.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8221 0.7129 -2.7947 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4385 0.0881 -2.4439 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3280 0.8558 -3.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0195 0.2333 -3.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2161 -1.0435 -2.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 -1.5371 -2.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6769 -1.9778 -0.8632 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9230 -2.6226 -0.5870 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9819 -1.7134 -0.2758 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7798 -1.2257 1.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7990 -0.3062 1.4558 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3866 0.2370 2.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1103 0.8695 2.7287 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1834 -0.9793 1.5139 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1249 0.0519 1.8675 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4027 -0.4169 2.3093 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2281 -0.6688 1.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0135 0.4359 0.6981 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1774 0.2560 -0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4014 1.7953 1.0514 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1589 2.8786 0.5068 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3488 1.9361 2.5792 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4266 2.9858 2.9159 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9848 0.6227 3.2925 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1476 0.0794 3.9342 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4827 -1.6206 0.1451 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6218 -2.4972 0.2009 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3143 -2.4743 -0.3638 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6062 -2.8579 -1.7197 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5675 -2.9853 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8256 -2.4882 -0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9275 -2.0376 -2.4350 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7386 -3.2652 -3.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3425 -1.4135 -2.7859 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5141 -2.1720 -2.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8554 -1.6446 -2.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0666 -0.1367 -2.4014 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2595 0.2753 -3.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2791 0.2154 -0.8931 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6849 0.5222 -0.3783 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4177 -0.7020 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1330 5.1663 3.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6512 4.2811 4.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8488 5.1106 3.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9003 2.6587 3.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9712 3.0185 2.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5996 2.0683 3.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0454 0.6643 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7453 0.5513 2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8037 4.2741 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4878 4.1023 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 1.3672 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1724 2.6499 -1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8287 2.6371 -2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8399 0.9225 -3.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2574 0.1933 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 0.9256 -4.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2741 1.8815 -2.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8690 0.8965 -3.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8975 -2.3597 -2.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3552 -0.7561 -2.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5478 -1.1073 -0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9788 -0.8820 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8051 0.5366 0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2939 -0.5710 3.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0991 0.9763 3.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5288 0.2148 2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1831 -1.7551 2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2906 -1.3699 2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0105 0.3514 1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2067 0.3107 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8401 1.0128 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5916 -0.7333 -1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3938 1.8814 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8091 3.6938 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3224 2.2923 2.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5340 2.7019 2.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2471 0.8171 4.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4325 0.7192 4.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7316 -0.8454 -0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4096 -1.9339 0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2475 -3.4046 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4711 -3.3111 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5771 -3.1998 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7849 -3.9470 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0994 -1.6537 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5355 -3.2981 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 -2.9652 -4.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2095 -3.7861 -3.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5295 -4.0070 -3.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 -1.4897 -3.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4705 -2.0970 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4594 -3.2386 -2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9288 -1.8697 -3.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -2.2104 -2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0261 0.1072 -4.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1522 -0.3179 -3.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5184 1.3335 -3.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8148 -0.5480 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3119 0.9405 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8334 -1.2328 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3776 -0.4189 0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6191 -1.4084 -0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 21 20 1 0 20 19 1 0 24 25 1 0 36 37 1 0 38 39 1 0 30 28 1 0 22 23 1 0 28 27 1 0 27 26 1 0 30 31 1 0 32 33 1 0 50 49 1 0 49 9 1 0 9 8 1 0 5 50 1 0 47 11 1 0 34 35 1 0 7 2 1 0 10 9 1 0 49 47 1 0 11 10 1 0 40 17 1 0 26 25 1 0 2 3 1 0 3 4 1 0 4 5 1 0 40 41 1 0 17 16 1 0 16 15 1 0 42 41 1 0 42 15 1 0 2 1 1 0 5 6 1 1 6 7 1 0 42 44 1 0 15 14 2 0 14 13 1 0 13 12 1 0 44 12 1 0 26 34 1 0 34 32 1 0 32 30 1 0 19 38 1 0 44 45 1 0 12 11 1 0 47 46 1 0 46 45 1 0 38 36 1 0 42 43 1 6 17 18 1 0 36 24 1 0 47 48 1 6 24 21 1 0 50 51 1 0 5 8 1 0 28 29 1 0 19 18 1 0 21 22 1 0 7 60 1 0 7 61 1 0 2 55 1 1 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 1 52 1 0 1 53 1 0 1 54 1 0 31 85 1 0 26 79 1 1 30 84 1 6 32 86 1 1 33 87 1 0 34 88 1 1 35 89 1 0 29 81 1 0 29 82 1 0 29 83 1 0 28 80 1 1 19 73 1 6 24 78 1 1 36 90 1 6 37 91 1 0 38 92 1 1 39 93 1 0 22 75 1 0 22 76 1 0 21 74 1 6 23 77 1 0 50110 1 6 49109 1 1 9 62 1 1 11 65 1 6 10 63 1 0 10 64 1 0 40 94 1 0 40 95 1 0 17 72 1 1 16 70 1 0 16 71 1 0 41 96 1 0 41 97 1 0 14 69 1 0 13 67 1 0 13 68 1 0 44101 1 6 12 66 1 1 46104 1 0 46105 1 0 45102 1 0 45103 1 0 43 98 1 0 43 99 1 0 43100 1 0 48106 1 0 48107 1 0 48108 1 0 51111 1 0 51112 1 0 51113 1 0 M END PDB for NP0032763 (borassoside D)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 6.922 4.528 3.786 0.00 0.00 C+0 HETATM 2 C UNK 0 7.102 3.262 2.956 0.00 0.00 C+0 HETATM 3 C UNK 0 5.826 2.415 2.954 0.00 0.00 C+0 HETATM 4 C UNK 0 5.993 1.212 2.025 0.00 0.00 C+0 HETATM 5 C UNK 0 6.450 1.664 0.627 0.00 0.00 C+0 HETATM 6 O UNK 0 7.662 2.412 0.737 0.00 0.00 O+0 HETATM 7 C UNK 0 7.517 3.595 1.522 0.00 0.00 C+0 HETATM 8 O UNK 0 5.414 2.443 -0.004 0.00 0.00 O+0 HETATM 9 C UNK 0 4.531 1.531 -0.652 0.00 0.00 C+0 HETATM 10 C UNK 0 4.061 2.019 -2.012 0.00 0.00 C+0 HETATM 11 C UNK 0 3.822 0.713 -2.795 0.00 0.00 C+0 HETATM 12 C UNK 0 2.438 0.088 -2.444 0.00 0.00 C+0 HETATM 13 C UNK 0 1.328 0.856 -3.191 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.020 0.233 -3.031 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.216 -1.044 -2.663 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.608 -1.537 -2.334 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.677 -1.978 -0.863 0.00 0.00 C+0 HETATM 18 O UNK 0 -2.923 -2.623 -0.587 0.00 0.00 O+0 HETATM 19 C UNK 0 -3.982 -1.713 -0.276 0.00 0.00 C+0 HETATM 20 O UNK 0 -3.780 -1.226 1.051 0.00 0.00 O+0 HETATM 21 C UNK 0 -4.799 -0.306 1.456 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.387 0.237 2.830 0.00 0.00 C+0 HETATM 23 O UNK 0 -3.110 0.870 2.729 0.00 0.00 O+0 HETATM 24 C UNK 0 -6.183 -0.979 1.514 0.00 0.00 C+0 HETATM 25 O UNK 0 -7.125 0.052 1.867 0.00 0.00 O+0 HETATM 26 C UNK 0 -8.403 -0.417 2.309 0.00 0.00 C+0 HETATM 27 O UNK 0 -9.228 -0.669 1.169 0.00 0.00 O+0 HETATM 28 C UNK 0 -10.014 0.436 0.698 0.00 0.00 C+0 HETATM 29 C UNK 0 -10.177 0.256 -0.808 0.00 0.00 C+0 HETATM 30 C UNK 0 -9.401 1.795 1.051 0.00 0.00 C+0 HETATM 31 O UNK 0 -10.159 2.879 0.507 0.00 0.00 O+0 HETATM 32 C UNK 0 -9.349 1.936 2.579 0.00 0.00 C+0 HETATM 33 O UNK 0 -8.427 2.986 2.916 0.00 0.00 O+0 HETATM 34 C UNK 0 -8.985 0.623 3.293 0.00 0.00 C+0 HETATM 35 O UNK 0 -10.148 0.079 3.934 0.00 0.00 O+0 HETATM 36 C UNK 0 -6.483 -1.621 0.145 0.00 0.00 C+0 HETATM 37 O UNK 0 -7.622 -2.497 0.201 0.00 0.00 O+0 HETATM 38 C UNK 0 -5.314 -2.474 -0.364 0.00 0.00 C+0 HETATM 39 O UNK 0 -5.606 -2.858 -1.720 0.00 0.00 O+0 HETATM 40 C UNK 0 -0.568 -2.985 -0.542 0.00 0.00 C+0 HETATM 41 C UNK 0 0.826 -2.488 -0.950 0.00 0.00 C+0 HETATM 42 C UNK 0 0.928 -2.038 -2.435 0.00 0.00 C+0 HETATM 43 C UNK 0 0.739 -3.265 -3.365 0.00 0.00 C+0 HETATM 44 C UNK 0 2.342 -1.414 -2.786 0.00 0.00 C+0 HETATM 45 C UNK 0 3.514 -2.172 -2.141 0.00 0.00 C+0 HETATM 46 C UNK 0 4.855 -1.645 -2.629 0.00 0.00 C+0 HETATM 47 C UNK 0 5.067 -0.137 -2.401 0.00 0.00 C+0 HETATM 48 C UNK 0 6.260 0.275 -3.300 0.00 0.00 C+0 HETATM 49 C UNK 0 5.279 0.215 -0.893 0.00 0.00 C+0 HETATM 50 C UNK 0 6.685 0.522 -0.378 0.00 0.00 C+0 HETATM 51 C UNK 0 7.418 -0.702 0.152 0.00 0.00 C+0 HETATM 52 H UNK 0 6.133 5.166 3.373 0.00 0.00 H+0 HETATM 53 H UNK 0 6.651 4.281 4.818 0.00 0.00 H+0 HETATM 54 H UNK 0 7.849 5.111 3.812 0.00 0.00 H+0 HETATM 55 H UNK 0 7.900 2.659 3.410 0.00 0.00 H+0 HETATM 56 H UNK 0 4.971 3.018 2.624 0.00 0.00 H+0 HETATM 57 H UNK 0 5.600 2.068 3.969 0.00 0.00 H+0 HETATM 58 H UNK 0 5.045 0.664 1.985 0.00 0.00 H+0 HETATM 59 H UNK 0 6.745 0.551 2.472 0.00 0.00 H+0 HETATM 60 H UNK 0 6.804 4.274 1.039 0.00 0.00 H+0 HETATM 61 H UNK 0 8.488 4.102 1.524 0.00 0.00 H+0 HETATM 62 H UNK 0 3.672 1.367 0.009 0.00 0.00 H+0 HETATM 63 H UNK 0 3.172 2.650 -1.924 0.00 0.00 H+0 HETATM 64 H UNK 0 4.829 2.637 -2.492 0.00 0.00 H+0 HETATM 65 H UNK 0 3.840 0.923 -3.872 0.00 0.00 H+0 HETATM 66 H UNK 0 2.257 0.193 -1.366 0.00 0.00 H+0 HETATM 67 H UNK 0 1.551 0.926 -4.263 0.00 0.00 H+0 HETATM 68 H UNK 0 1.274 1.882 -2.809 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.869 0.897 -3.181 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.898 -2.360 -2.997 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.355 -0.756 -2.517 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.548 -1.107 -0.206 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.979 -0.882 -0.991 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.805 0.537 0.751 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.294 -0.571 3.563 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.099 0.976 3.207 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.529 0.215 2.294 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.183 -1.755 2.291 0.00 0.00 H+0 HETATM 79 H UNK 0 -8.291 -1.370 2.840 0.00 0.00 H+0 HETATM 80 H UNK 0 -11.011 0.351 1.149 0.00 0.00 H+0 HETATM 81 H UNK 0 -9.207 0.311 -1.313 0.00 0.00 H+0 HETATM 82 H UNK 0 -10.840 1.013 -1.238 0.00 0.00 H+0 HETATM 83 H UNK 0 -10.592 -0.733 -1.031 0.00 0.00 H+0 HETATM 84 H UNK 0 -8.394 1.881 0.628 0.00 0.00 H+0 HETATM 85 H UNK 0 -9.809 3.694 0.916 0.00 0.00 H+0 HETATM 86 H UNK 0 -10.322 2.292 2.938 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.534 2.702 2.643 0.00 0.00 H+0 HETATM 88 H UNK 0 -8.247 0.817 4.080 0.00 0.00 H+0 HETATM 89 H UNK 0 -10.432 0.719 4.612 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.732 -0.845 -0.591 0.00 0.00 H+0 HETATM 91 H UNK 0 -8.410 -1.934 0.360 0.00 0.00 H+0 HETATM 92 H UNK 0 -5.247 -3.405 0.215 0.00 0.00 H+0 HETATM 93 H UNK 0 -6.471 -3.311 -1.670 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.577 -3.200 0.534 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.785 -3.947 -1.023 0.00 0.00 H+0 HETATM 96 H UNK 0 1.099 -1.654 -0.291 0.00 0.00 H+0 HETATM 97 H UNK 0 1.536 -3.298 -0.744 0.00 0.00 H+0 HETATM 98 H UNK 0 0.760 -2.965 -4.420 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.210 -3.786 -3.204 0.00 0.00 H+0 HETATM 100 H UNK 0 1.530 -4.007 -3.215 0.00 0.00 H+0 HETATM 101 H UNK 0 2.471 -1.490 -3.877 0.00 0.00 H+0 HETATM 102 H UNK 0 3.470 -2.097 -1.050 0.00 0.00 H+0 HETATM 103 H UNK 0 3.459 -3.239 -2.385 0.00 0.00 H+0 HETATM 104 H UNK 0 4.929 -1.870 -3.702 0.00 0.00 H+0 HETATM 105 H UNK 0 5.661 -2.210 -2.145 0.00 0.00 H+0 HETATM 106 H UNK 0 6.026 0.107 -4.358 0.00 0.00 H+0 HETATM 107 H UNK 0 7.152 -0.318 -3.072 0.00 0.00 H+0 HETATM 108 H UNK 0 6.518 1.333 -3.199 0.00 0.00 H+0 HETATM 109 H UNK 0 4.815 -0.548 -0.257 0.00 0.00 H+0 HETATM 110 H UNK 0 7.312 0.941 -1.173 0.00 0.00 H+0 HETATM 111 H UNK 0 6.833 -1.233 0.910 0.00 0.00 H+0 HETATM 112 H UNK 0 8.378 -0.419 0.596 0.00 0.00 H+0 HETATM 113 H UNK 0 7.619 -1.408 -0.660 0.00 0.00 H+0 CONECT 1 2 52 53 54 CONECT 2 7 3 1 55 CONECT 3 2 4 56 57 CONECT 4 3 5 58 59 CONECT 5 50 4 6 8 CONECT 6 5 7 CONECT 7 2 6 60 61 CONECT 8 9 5 CONECT 9 49 8 10 62 CONECT 10 9 11 63 64 CONECT 11 47 10 12 65 CONECT 12 13 44 11 66 CONECT 13 14 12 67 68 CONECT 14 15 13 69 CONECT 15 16 42 14 CONECT 16 17 15 70 71 CONECT 17 40 16 18 72 CONECT 18 17 19 CONECT 19 20 38 18 73 CONECT 20 21 19 CONECT 21 20 24 22 74 CONECT 22 23 21 75 76 CONECT 23 22 77 CONECT 24 25 36 21 78 CONECT 25 24 26 CONECT 26 27 25 34 79 CONECT 27 28 26 CONECT 28 30 27 29 80 CONECT 29 28 81 82 83 CONECT 30 28 31 32 84 CONECT 31 30 85 CONECT 32 33 34 30 86 CONECT 33 32 87 CONECT 34 35 26 32 88 CONECT 35 34 89 CONECT 36 37 38 24 90 CONECT 37 36 91 CONECT 38 39 19 36 92 CONECT 39 38 93 CONECT 40 17 41 94 95 CONECT 41 40 42 96 97 CONECT 42 41 15 44 43 CONECT 43 42 98 99 100 CONECT 44 42 12 45 101 CONECT 45 44 46 102 103 CONECT 46 47 45 104 105 CONECT 47 11 49 46 48 CONECT 48 47 106 107 108 CONECT 49 50 9 47 109 CONECT 50 49 5 51 110 CONECT 51 50 111 112 113 CONECT 52 1 CONECT 53 1 CONECT 54 1 CONECT 55 2 CONECT 56 3 CONECT 57 3 CONECT 58 4 CONECT 59 4 CONECT 60 7 CONECT 61 7 CONECT 62 9 CONECT 63 10 CONECT 64 10 CONECT 65 11 CONECT 66 12 CONECT 67 13 CONECT 68 13 CONECT 69 14 CONECT 70 16 CONECT 71 16 CONECT 72 17 CONECT 73 19 CONECT 74 21 CONECT 75 22 CONECT 76 22 CONECT 77 23 CONECT 78 24 CONECT 79 26 CONECT 80 28 CONECT 81 29 CONECT 82 29 CONECT 83 29 CONECT 84 30 CONECT 85 31 CONECT 86 32 CONECT 87 33 CONECT 88 34 CONECT 89 35 CONECT 90 36 CONECT 91 37 CONECT 92 38 CONECT 93 39 CONECT 94 40 CONECT 95 40 CONECT 96 41 CONECT 97 41 CONECT 98 43 CONECT 99 43 CONECT 100 43 CONECT 101 44 CONECT 102 45 CONECT 103 45 CONECT 104 46 CONECT 105 46 CONECT 106 48 CONECT 107 48 CONECT 108 48 CONECT 109 49 CONECT 110 50 CONECT 111 51 CONECT 112 51 CONECT 113 51 MASTER 0 0 0 0 0 0 0 0 113 0 240 0 END SMILES for NP0032763 (borassoside D)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])([H])C3=C([H])C([H])([H])[C@]4([H])[C@@]5([H])C([H])([H])[C@]6([H])O[C@]7(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]([H])(C([H])([H])[H])[C@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0032763 (borassoside D)InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(45)31(43)34(27(16-40)49-36)50-35-32(44)30(42)29(41)20(3)47-35/h6,18-20,22-36,40-45H,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-/m0/s1 3D Structure for NP0032763 (borassoside D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C39H62O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 722.9130 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 722.42413 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2S,2'R,4'S,5S,7'S,8'R,9'S,12'R,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2S,2'R,4'S,5S,7'S,8'R,9'S,12'R,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy]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])(O[C@]2([H])C([H])([H])C3=C([H])C([H])([H])[C@]4([H])[C@@]5([H])C([H])([H])[C@]6([H])O[C@]7(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]([H])(C([H])([H])[H])[C@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(45)31(43)34(27(16-40)49-36)50-35-32(44)30(42)29(41)20(3)47-35/h6,18-20,22-36,40-45H,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-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZUMDKMTZYHACBK-LHCHTWNSSA-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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