Showing NP-Card for Spathelia Epoxytrifurandiol (NP0025447)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:34:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025447 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Spathelia Epoxytrifurandiol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Spathelia Epoxytrifurandiol is found in Spathelia glabrescens. It was first documented in 2001 (Harding, W. W., et al.). Based on a literature review very few articles have been published on (3R,6S,7R,10S,11R,14R,15S,18E,22S)-2,6,10,15,19,23-Hexamethyl-3,6:7,10:11,14:22,23-Tetraepoxytetracosane-18-ene-2,15-diol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025447 (Spathelia Epoxytrifurandiol)Mrv1652306192119343D 88 91 0 0 0 0 999 V2000 -4.6240 -5.4033 1.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5363 -4.3344 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5174 -3.0096 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5600 -2.3188 2.3079 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1731 -2.0228 2.9040 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2811 -1.0024 2.1558 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9938 0.3455 1.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9794 -1.4910 0.8431 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9281 -0.7923 2.8913 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1527 -2.0647 3.2222 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2814 -1.6026 3.1338 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2142 -0.6990 1.9159 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3969 0.2785 1.7166 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7364 -0.4589 1.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 1.4907 2.6546 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6990 2.5698 1.8420 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1660 2.2474 0.4339 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2979 2.7977 -0.7273 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2869 4.3279 -0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1256 2.2447 -0.8105 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0098 1.0181 -1.6751 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1166 1.4140 -2.6436 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9838 0.2311 -3.1504 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1847 0.7314 -3.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 -0.7311 -3.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5081 -0.5273 -2.0501 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9369 2.3920 -1.9629 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 0.8128 0.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0484 -0.0032 2.0452 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4681 -4.8373 -0.7124 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1060 -5.4248 -1.1128 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0477 -4.3730 -1.2611 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7672 -3.9895 -2.6159 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6959 -4.6293 -1.9048 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3268 -5.9766 -2.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4389 -3.7115 -1.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6499 -5.0057 2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7596 -6.0717 1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5312 -5.9993 1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4302 -2.3264 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1250 -2.9233 3.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1415 -1.3954 2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3208 -1.6669 3.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6463 -2.9825 2.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3207 0.7545 2.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3404 1.0818 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8633 0.2543 1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2807 -0.9028 0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0863 -0.2143 3.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3280 -2.8468 2.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4121 -2.4718 4.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9845 -2.4316 3.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5472 -1.0411 4.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1199 -1.3176 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9535 -0.8262 2.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 -1.3079 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5578 0.1975 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8805 1.3034 3.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 1.8166 2.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6140 2.4854 1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9846 3.5770 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1921 2.6184 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3082 4.7254 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 4.7125 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8121 4.7341 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5828 2.0322 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7843 2.9566 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2833 0.1549 -1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9203 0.7618 -2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6783 1.9387 -3.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7824 -0.1099 -4.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 1.3313 -3.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8691 1.3342 -4.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 -1.1613 -3.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7572 -1.5777 -4.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 -0.2310 -4.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 0.1070 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7314 -4.0334 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2393 -5.6077 -0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7735 -6.1658 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2404 -5.9605 -2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0922 -3.6061 -0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 -6.5007 -2.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0744 -6.6022 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4407 -5.8850 -3.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0994 -3.5792 -2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0279 -4.1287 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0870 -2.7208 -1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 0 0 0 28 13 1 0 0 0 0 4 3 1 0 0 0 0 13 15 1 0 0 0 0 3 2 2 0 0 0 0 13 12 1 0 0 0 0 2 30 1 0 0 0 0 20 21 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 9 10 1 0 0 0 0 34 35 1 6 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 34 33 1 0 0 0 0 15 16 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 34 36 1 0 0 0 0 21 22 1 0 0 0 0 2 1 1 0 0 0 0 22 27 1 0 0 0 0 6 7 1 0 0 0 0 27 18 1 0 0 0 0 6 8 1 6 0 0 0 18 20 1 0 0 0 0 13 14 1 6 0 0 0 18 17 1 0 0 0 0 23 24 1 0 0 0 0 12 29 1 0 0 0 0 23 26 1 1 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 29 9 1 0 0 0 0 18 19 1 6 0 0 0 9 6 1 0 0 0 0 22 70 1 6 0 0 0 16 17 1 0 0 0 0 17 62 1 6 0 0 0 6 5 1 0 0 0 0 9 49 1 1 0 0 0 17 28 1 0 0 0 0 12 54 1 6 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 3 40 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0 32 82 1 1 0 0 0 36 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 26 77 1 0 0 0 0 25 74 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 M END 3D MOL for NP0025447 (Spathelia Epoxytrifurandiol)RDKit 3D 88 91 0 0 0 0 0 0 0 0999 V2000 -4.6240 -5.4033 1.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5363 -4.3344 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5174 -3.0096 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5600 -2.3188 2.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1731 -2.0228 2.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2811 -1.0024 2.1558 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9938 0.3455 1.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9794 -1.4910 0.8431 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9281 -0.7923 2.8913 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1527 -2.0647 3.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2814 -1.6026 3.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 -0.6990 1.9159 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3969 0.2785 1.7166 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7364 -0.4589 1.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 1.4907 2.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 2.5698 1.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 2.2474 0.4339 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2979 2.7977 -0.7273 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2869 4.3279 -0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1256 2.2447 -0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 1.0181 -1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1166 1.4140 -2.6436 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9838 0.2311 -3.1504 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1847 0.7314 -3.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 -0.7311 -3.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5081 -0.5273 -2.0501 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9369 2.3920 -1.9629 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 0.8128 0.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0484 -0.0032 2.0452 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4681 -4.8373 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 -5.4248 -1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0477 -4.3730 -1.2611 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7672 -3.9895 -2.6159 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6959 -4.6293 -1.9048 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3268 -5.9766 -2.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4389 -3.7115 -1.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6499 -5.0057 2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7596 -6.0717 1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5312 -5.9993 1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4302 -2.3264 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1250 -2.9233 3.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1415 -1.3954 2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3208 -1.6669 3.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6463 -2.9825 2.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3207 0.7545 2.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3404 1.0818 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8633 0.2543 1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2807 -0.9028 0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0863 -0.2143 3.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3280 -2.8468 2.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4121 -2.4718 4.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9845 -2.4316 3.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5472 -1.0411 4.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1199 -1.3176 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9535 -0.8262 2.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 -1.3079 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5578 0.1975 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8805 1.3034 3.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 1.8166 2.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6140 2.4854 1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9846 3.5770 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1921 2.6184 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3082 4.7254 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 4.7125 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8121 4.7341 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5828 2.0322 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7843 2.9566 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2833 0.1549 -1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9203 0.7618 -2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6783 1.9387 -3.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7824 -0.1099 -4.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 1.3313 -3.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8691 1.3342 -4.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 -1.1613 -3.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7572 -1.5777 -4.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 -0.2310 -4.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 0.1070 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7314 -4.0334 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2393 -5.6077 -0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7735 -6.1658 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2404 -5.9605 -2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0922 -3.6061 -0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 -6.5007 -2.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0744 -6.6022 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4407 -5.8850 -3.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0994 -3.5792 -2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0279 -4.1287 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0870 -2.7208 -1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 28 13 1 0 4 3 1 0 13 15 1 0 3 2 2 0 13 12 1 0 2 30 1 0 20 21 1 0 30 31 1 0 31 32 1 0 9 10 1 0 34 35 1 6 32 34 1 0 32 33 1 0 34 33 1 0 15 16 1 0 10 11 1 0 11 12 1 0 34 36 1 0 21 22 1 0 2 1 1 0 22 27 1 0 6 7 1 0 27 18 1 0 6 8 1 6 18 20 1 0 13 14 1 6 18 17 1 0 23 24 1 0 12 29 1 0 23 26 1 1 22 23 1 0 23 25 1 0 29 9 1 0 18 19 1 6 9 6 1 0 22 70 1 6 16 17 1 0 17 62 1 6 6 5 1 0 9 49 1 1 17 28 1 0 12 54 1 6 10 50 1 0 10 51 1 0 11 52 1 0 11 53 1 0 15 58 1 0 15 59 1 0 16 60 1 0 16 61 1 0 20 66 1 0 20 67 1 0 21 68 1 0 21 69 1 0 5 43 1 0 5 44 1 0 4 41 1 0 4 42 1 0 3 40 1 0 30 78 1 0 30 79 1 0 31 80 1 0 31 81 1 0 35 83 1 0 35 84 1 0 35 85 1 0 32 82 1 1 36 86 1 0 36 87 1 0 36 88 1 0 1 37 1 0 1 38 1 0 1 39 1 0 7 45 1 0 7 46 1 0 7 47 1 0 8 48 1 0 14 55 1 0 14 56 1 0 14 57 1 0 24 71 1 0 24 72 1 0 24 73 1 0 26 77 1 0 25 74 1 0 25 75 1 0 25 76 1 0 19 63 1 0 19 64 1 0 19 65 1 0 M END 3D SDF for NP0025447 (Spathelia Epoxytrifurandiol)Mrv1652306192119343D 88 91 0 0 0 0 999 V2000 -4.6240 -5.4033 1.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5363 -4.3344 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5174 -3.0096 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5600 -2.3188 2.3079 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1731 -2.0228 2.9040 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2811 -1.0024 2.1558 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9938 0.3455 1.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9794 -1.4910 0.8431 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9281 -0.7923 2.8913 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1527 -2.0647 3.2222 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2814 -1.6026 3.1338 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2142 -0.6990 1.9159 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3969 0.2785 1.7166 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7364 -0.4589 1.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 1.4907 2.6546 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6990 2.5698 1.8420 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1660 2.2474 0.4339 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2979 2.7977 -0.7273 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2869 4.3279 -0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1256 2.2447 -0.8105 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0098 1.0181 -1.6751 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1166 1.4140 -2.6436 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9838 0.2311 -3.1504 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1847 0.7314 -3.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 -0.7311 -3.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5081 -0.5273 -2.0501 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9369 2.3920 -1.9629 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 0.8128 0.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0484 -0.0032 2.0452 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4681 -4.8373 -0.7124 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1060 -5.4248 -1.1128 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0477 -4.3730 -1.2611 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7672 -3.9895 -2.6159 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6959 -4.6293 -1.9048 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3268 -5.9766 -2.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4389 -3.7115 -1.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6499 -5.0057 2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7596 -6.0717 1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5312 -5.9993 1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4302 -2.3264 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1250 -2.9233 3.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1415 -1.3954 2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3208 -1.6669 3.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6463 -2.9825 2.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3207 0.7545 2.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3404 1.0818 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8633 0.2543 1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2807 -0.9028 0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0863 -0.2143 3.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3280 -2.8468 2.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4121 -2.4718 4.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9845 -2.4316 3.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5472 -1.0411 4.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1199 -1.3176 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9535 -0.8262 2.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 -1.3079 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5578 0.1975 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8805 1.3034 3.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 1.8166 2.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6140 2.4854 1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9846 3.5770 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1921 2.6184 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3082 4.7254 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 4.7125 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8121 4.7341 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5828 2.0322 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7843 2.9566 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2833 0.1549 -1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9203 0.7618 -2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6783 1.9387 -3.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7824 -0.1099 -4.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 1.3313 -3.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8691 1.3342 -4.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 -1.1613 -3.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7572 -1.5777 -4.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 -0.2310 -4.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 0.1070 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7314 -4.0334 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2393 -5.6077 -0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7735 -6.1658 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2404 -5.9605 -2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0922 -3.6061 -0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 -6.5007 -2.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0744 -6.6022 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4407 -5.8850 -3.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0994 -3.5792 -2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0279 -4.1287 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0870 -2.7208 -1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 0 0 0 28 13 1 0 0 0 0 4 3 1 0 0 0 0 13 15 1 0 0 0 0 3 2 2 0 0 0 0 13 12 1 0 0 0 0 2 30 1 0 0 0 0 20 21 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 9 10 1 0 0 0 0 34 35 1 6 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 34 33 1 0 0 0 0 15 16 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 34 36 1 0 0 0 0 21 22 1 0 0 0 0 2 1 1 0 0 0 0 22 27 1 0 0 0 0 6 7 1 0 0 0 0 27 18 1 0 0 0 0 6 8 1 6 0 0 0 18 20 1 0 0 0 0 13 14 1 6 0 0 0 18 17 1 0 0 0 0 23 24 1 0 0 0 0 12 29 1 0 0 0 0 23 26 1 1 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 29 9 1 0 0 0 0 18 19 1 6 0 0 0 9 6 1 0 0 0 0 22 70 1 6 0 0 0 16 17 1 0 0 0 0 17 62 1 6 0 0 0 6 5 1 0 0 0 0 9 49 1 1 0 0 0 17 28 1 0 0 0 0 12 54 1 6 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 3 40 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0 32 82 1 1 0 0 0 36 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 26 77 1 0 0 0 0 25 74 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 M END > <DATABASE_ID> NP0025447 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[C@@](C([H])([H])[H])(C([H])([H])C1([H])[H])[C@]1([H])O[C@@](C([H])([H])[H])(C([H])([H])C1([H])[H])[C@]1([H])O[C@]([H])(C([H])([H])C1([H])[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])OC1(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H52O6/c1-20(11-12-22-27(4,5)34-22)10-9-17-28(6,32)23-13-14-24(33-23)29(7)19-16-25(36-29)30(8)18-15-21(35-30)26(2,3)31/h10,21-25,31-32H,9,11-19H2,1-8H3/b20-10+/t21-,22+,23-,24-,25-,28+,29+,30+/m1/s1 > <INCHI_KEY> MVNNEPVTEFGSLB-RXVCFZRASA-N > <FORMULA> C30H52O6 > <MOLECULAR_WEIGHT> 508.74 > <EXACT_MASS> 508.376389394 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 88 > <JCHEM_AVERAGE_POLARIZABILITY> 58.3898572276975 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,5E)-8-[(2S)-3,3-dimethyloxiran-2-yl]-2-[(2R,5R)-5-[(2R,2'S,5S,5'R)-5'-(2-hydroxypropan-2-yl)-2',5-dimethyl-[2,2'-bioxolane]-5-yl]oxolan-2-yl]-6-methyloct-5-en-2-ol > <ALOGPS_LOGP> 4.65 > <JCHEM_LOGP> 4.600492978666667 > <ALOGPS_LOGS> -5.66 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.508748805967471 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.86265475481283 > <JCHEM_PKA_STRONGEST_BASIC> -3.093974236677849 > <JCHEM_POLAR_SURFACE_AREA> 80.68 > <JCHEM_REFRACTIVITY> 142.08440000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.12e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,5E)-8-[(2S)-3,3-dimethyloxiran-2-yl]-2-[(2R,5R)-5-[(2R,2'S,5S,5'R)-5'-(2-hydroxypropan-2-yl)-2',5-dimethyl-[2,2'-bioxolane]-5-yl]oxolan-2-yl]-6-methyloct-5-en-2-ol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025447 (Spathelia Epoxytrifurandiol)RDKit 3D 88 91 0 0 0 0 0 0 0 0999 V2000 -4.6240 -5.4033 1.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5363 -4.3344 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5174 -3.0096 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5600 -2.3188 2.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1731 -2.0228 2.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2811 -1.0024 2.1558 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9938 0.3455 1.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9794 -1.4910 0.8431 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9281 -0.7923 2.8913 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1527 -2.0647 3.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2814 -1.6026 3.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 -0.6990 1.9159 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3969 0.2785 1.7166 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7364 -0.4589 1.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 1.4907 2.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 2.5698 1.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 2.2474 0.4339 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2979 2.7977 -0.7273 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2869 4.3279 -0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1256 2.2447 -0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 1.0181 -1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1166 1.4140 -2.6436 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9838 0.2311 -3.1504 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1847 0.7314 -3.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 -0.7311 -3.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5081 -0.5273 -2.0501 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9369 2.3920 -1.9629 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 0.8128 0.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0484 -0.0032 2.0452 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4681 -4.8373 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 -5.4248 -1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0477 -4.3730 -1.2611 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7672 -3.9895 -2.6159 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6959 -4.6293 -1.9048 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3268 -5.9766 -2.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4389 -3.7115 -1.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6499 -5.0057 2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7596 -6.0717 1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5312 -5.9993 1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4302 -2.3264 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1250 -2.9233 3.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1415 -1.3954 2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3208 -1.6669 3.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6463 -2.9825 2.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3207 0.7545 2.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3404 1.0818 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8633 0.2543 1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2807 -0.9028 0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0863 -0.2143 3.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3280 -2.8468 2.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4121 -2.4718 4.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9845 -2.4316 3.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5472 -1.0411 4.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1199 -1.3176 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9535 -0.8262 2.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 -1.3079 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5578 0.1975 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8805 1.3034 3.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 1.8166 2.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6140 2.4854 1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9846 3.5770 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1921 2.6184 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3082 4.7254 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 4.7125 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8121 4.7341 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5828 2.0322 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7843 2.9566 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2833 0.1549 -1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9203 0.7618 -2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6783 1.9387 -3.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7824 -0.1099 -4.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 1.3313 -3.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8691 1.3342 -4.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 -1.1613 -3.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7572 -1.5777 -4.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 -0.2310 -4.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 0.1070 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7314 -4.0334 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2393 -5.6077 -0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7735 -6.1658 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2404 -5.9605 -2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0922 -3.6061 -0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 -6.5007 -2.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0744 -6.6022 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4407 -5.8850 -3.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0994 -3.5792 -2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0279 -4.1287 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0870 -2.7208 -1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 28 13 1 0 4 3 1 0 13 15 1 0 3 2 2 0 13 12 1 0 2 30 1 0 20 21 1 0 30 31 1 0 31 32 1 0 9 10 1 0 34 35 1 6 32 34 1 0 32 33 1 0 34 33 1 0 15 16 1 0 10 11 1 0 11 12 1 0 34 36 1 0 21 22 1 0 2 1 1 0 22 27 1 0 6 7 1 0 27 18 1 0 6 8 1 6 18 20 1 0 13 14 1 6 18 17 1 0 23 24 1 0 12 29 1 0 23 26 1 1 22 23 1 0 23 25 1 0 29 9 1 0 18 19 1 6 9 6 1 0 22 70 1 6 16 17 1 0 17 62 1 6 6 5 1 0 9 49 1 1 17 28 1 0 12 54 1 6 10 50 1 0 10 51 1 0 11 52 1 0 11 53 1 0 15 58 1 0 15 59 1 0 16 60 1 0 16 61 1 0 20 66 1 0 20 67 1 0 21 68 1 0 21 69 1 0 5 43 1 0 5 44 1 0 4 41 1 0 4 42 1 0 3 40 1 0 30 78 1 0 30 79 1 0 31 80 1 0 31 81 1 0 35 83 1 0 35 84 1 0 35 85 1 0 32 82 1 1 36 86 1 0 36 87 1 0 36 88 1 0 1 37 1 0 1 38 1 0 1 39 1 0 7 45 1 0 7 46 1 0 7 47 1 0 8 48 1 0 14 55 1 0 14 56 1 0 14 57 1 0 24 71 1 0 24 72 1 0 24 73 1 0 26 77 1 0 25 74 1 0 25 75 1 0 25 76 1 0 19 63 1 0 19 64 1 0 19 65 1 0 M END PDB for NP0025447 (Spathelia Epoxytrifurandiol)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 -4.624 -5.403 1.777 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.536 -4.334 0.722 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.517 -3.010 0.974 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.560 -2.319 2.308 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.173 -2.023 2.904 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.281 -1.002 2.156 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.994 0.346 1.978 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.979 -1.491 0.843 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.928 -0.792 2.891 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.153 -2.065 3.222 0.00 0.00 C+0 HETATM 11 C UNK 0 1.281 -1.603 3.134 0.00 0.00 C+0 HETATM 12 C UNK 0 1.214 -0.699 1.916 0.00 0.00 C+0 HETATM 13 C UNK 0 2.397 0.279 1.717 0.00 0.00 C+0 HETATM 14 C UNK 0 3.736 -0.459 1.781 0.00 0.00 C+0 HETATM 15 C UNK 0 2.379 1.491 2.655 0.00 0.00 C+0 HETATM 16 C UNK 0 1.699 2.570 1.842 0.00 0.00 C+0 HETATM 17 C UNK 0 2.166 2.247 0.434 0.00 0.00 C+0 HETATM 18 C UNK 0 1.298 2.798 -0.727 0.00 0.00 C+0 HETATM 19 C UNK 0 1.287 4.328 -0.695 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.126 2.245 -0.811 0.00 0.00 C+0 HETATM 21 C UNK 0 0.010 1.018 -1.675 0.00 0.00 C+0 HETATM 22 C UNK 0 1.117 1.414 -2.644 0.00 0.00 C+0 HETATM 23 C UNK 0 1.984 0.231 -3.150 0.00 0.00 C+0 HETATM 24 C UNK 0 3.185 0.731 -3.958 0.00 0.00 C+0 HETATM 25 C UNK 0 1.150 -0.731 -4.000 0.00 0.00 C+0 HETATM 26 O UNK 0 2.508 -0.527 -2.050 0.00 0.00 O+0 HETATM 27 O UNK 0 1.937 2.392 -1.963 0.00 0.00 O+0 HETATM 28 O UNK 0 2.282 0.813 0.373 0.00 0.00 O+0 HETATM 29 O UNK 0 -0.048 -0.003 2.045 0.00 0.00 O+0 HETATM 30 C UNK 0 -4.468 -4.837 -0.712 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.106 -5.425 -1.113 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.048 -4.373 -1.261 0.00 0.00 C+0 HETATM 33 O UNK 0 -1.767 -3.990 -2.616 0.00 0.00 O+0 HETATM 34 C UNK 0 -0.696 -4.629 -1.905 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.327 -5.977 -2.439 0.00 0.00 C+0 HETATM 36 C UNK 0 0.439 -3.712 -1.564 0.00 0.00 C+0 HETATM 37 H UNK 0 -4.650 -5.006 2.794 0.00 0.00 H+0 HETATM 38 H UNK 0 -3.760 -6.072 1.720 0.00 0.00 H+0 HETATM 39 H UNK 0 -5.531 -5.999 1.633 0.00 0.00 H+0 HETATM 40 H UNK 0 -4.430 -2.326 0.128 0.00 0.00 H+0 HETATM 41 H UNK 0 -5.125 -2.923 3.026 0.00 0.00 H+0 HETATM 42 H UNK 0 -5.141 -1.395 2.208 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.321 -1.667 3.932 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.646 -2.982 2.978 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.321 0.755 2.940 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.340 1.082 1.499 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.863 0.254 1.319 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.281 -0.903 0.494 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.086 -0.214 3.811 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.328 -2.847 2.474 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.412 -2.472 4.204 0.00 0.00 H+0 HETATM 52 H UNK 0 1.984 -2.432 3.016 0.00 0.00 H+0 HETATM 53 H UNK 0 1.547 -1.041 4.036 0.00 0.00 H+0 HETATM 54 H UNK 0 1.120 -1.318 1.012 0.00 0.00 H+0 HETATM 55 H UNK 0 3.954 -0.826 2.788 0.00 0.00 H+0 HETATM 56 H UNK 0 3.746 -1.308 1.087 0.00 0.00 H+0 HETATM 57 H UNK 0 4.558 0.198 1.470 0.00 0.00 H+0 HETATM 58 H UNK 0 1.881 1.303 3.610 0.00 0.00 H+0 HETATM 59 H UNK 0 3.401 1.817 2.885 0.00 0.00 H+0 HETATM 60 H UNK 0 0.614 2.485 1.946 0.00 0.00 H+0 HETATM 61 H UNK 0 1.985 3.577 2.159 0.00 0.00 H+0 HETATM 62 H UNK 0 3.192 2.618 0.303 0.00 0.00 H+0 HETATM 63 H UNK 0 2.308 4.725 -0.685 0.00 0.00 H+0 HETATM 64 H UNK 0 0.753 4.713 0.180 0.00 0.00 H+0 HETATM 65 H UNK 0 0.812 4.734 -1.596 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.583 2.032 0.157 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.784 2.957 -1.325 0.00 0.00 H+0 HETATM 68 H UNK 0 0.283 0.155 -1.062 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.920 0.762 -2.192 0.00 0.00 H+0 HETATM 70 H UNK 0 0.678 1.939 -3.502 0.00 0.00 H+0 HETATM 71 H UNK 0 3.782 -0.110 -4.328 0.00 0.00 H+0 HETATM 72 H UNK 0 3.860 1.331 -3.338 0.00 0.00 H+0 HETATM 73 H UNK 0 2.869 1.334 -4.816 0.00 0.00 H+0 HETATM 74 H UNK 0 0.327 -1.161 -3.420 0.00 0.00 H+0 HETATM 75 H UNK 0 1.757 -1.578 -4.340 0.00 0.00 H+0 HETATM 76 H UNK 0 0.730 -0.231 -4.878 0.00 0.00 H+0 HETATM 77 H UNK 0 2.657 0.107 -1.315 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.731 -4.033 -1.412 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.239 -5.608 -0.841 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.773 -6.166 -0.378 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.240 -5.960 -2.060 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.092 -3.606 -0.501 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.177 -6.501 -2.885 0.00 0.00 H+0 HETATM 84 H UNK 0 0.074 -6.602 -1.635 0.00 0.00 H+0 HETATM 85 H UNK 0 0.441 -5.885 -3.215 0.00 0.00 H+0 HETATM 86 H UNK 0 1.099 -3.579 -2.427 0.00 0.00 H+0 HETATM 87 H UNK 0 1.028 -4.129 -0.742 0.00 0.00 H+0 HETATM 88 H UNK 0 0.087 -2.721 -1.257 0.00 0.00 H+0 CONECT 1 2 37 38 39 CONECT 2 3 30 1 CONECT 3 4 2 40 CONECT 4 5 3 41 42 CONECT 5 4 6 43 44 CONECT 6 7 8 9 5 CONECT 7 6 45 46 47 CONECT 8 6 48 CONECT 9 10 29 6 49 CONECT 10 9 11 50 51 CONECT 11 10 12 52 53 CONECT 12 13 11 29 54 CONECT 13 28 15 12 14 CONECT 14 13 55 56 57 CONECT 15 13 16 58 59 CONECT 16 15 17 60 61 CONECT 17 18 16 62 28 CONECT 18 27 20 17 19 CONECT 19 18 63 64 65 CONECT 20 21 18 66 67 CONECT 21 20 22 68 69 CONECT 22 21 27 23 70 CONECT 23 24 26 22 25 CONECT 24 23 71 72 73 CONECT 25 23 74 75 76 CONECT 26 23 77 CONECT 27 22 18 CONECT 28 13 17 CONECT 29 12 9 CONECT 30 2 31 78 79 CONECT 31 30 32 80 81 CONECT 32 31 34 33 82 CONECT 33 32 34 CONECT 34 35 32 33 36 CONECT 35 34 83 84 85 CONECT 36 34 86 87 88 CONECT 37 1 CONECT 38 1 CONECT 39 1 CONECT 40 3 CONECT 41 4 CONECT 42 4 CONECT 43 5 CONECT 44 5 CONECT 45 7 CONECT 46 7 CONECT 47 7 CONECT 48 8 CONECT 49 9 CONECT 50 10 CONECT 51 10 CONECT 52 11 CONECT 53 11 CONECT 54 12 CONECT 55 14 CONECT 56 14 CONECT 57 14 CONECT 58 15 CONECT 59 15 CONECT 60 16 CONECT 61 16 CONECT 62 17 CONECT 63 19 CONECT 64 19 CONECT 65 19 CONECT 66 20 CONECT 67 20 CONECT 68 21 CONECT 69 21 CONECT 70 22 CONECT 71 24 CONECT 72 24 CONECT 73 24 CONECT 74 25 CONECT 75 25 CONECT 76 25 CONECT 77 26 CONECT 78 30 CONECT 79 30 CONECT 80 31 CONECT 81 31 CONECT 82 32 CONECT 83 35 CONECT 84 35 CONECT 85 35 CONECT 86 36 CONECT 87 36 CONECT 88 36 MASTER 0 0 0 0 0 0 0 0 88 0 182 0 END SMILES for NP0025447 (Spathelia Epoxytrifurandiol)[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[C@@](C([H])([H])[H])(C([H])([H])C1([H])[H])[C@]1([H])O[C@@](C([H])([H])[H])(C([H])([H])C1([H])[H])[C@]1([H])O[C@]([H])(C([H])([H])C1([H])[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])OC1(C([H])([H])[H])C([H])([H])[H] INCHI for NP0025447 (Spathelia Epoxytrifurandiol)InChI=1S/C30H52O6/c1-20(11-12-22-27(4,5)34-22)10-9-17-28(6,32)23-13-14-24(33-23)29(7)19-16-25(36-29)30(8)18-15-21(35-30)26(2,3)31/h10,21-25,31-32H,9,11-19H2,1-8H3/b20-10+/t21-,22+,23-,24-,25-,28+,29+,30+/m1/s1 3D Structure for NP0025447 (Spathelia Epoxytrifurandiol) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H52O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 508.7400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 508.37639 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,5E)-8-[(2S)-3,3-dimethyloxiran-2-yl]-2-[(2R,5R)-5-[(2R,2'S,5S,5'R)-5'-(2-hydroxypropan-2-yl)-2',5-dimethyl-[2,2'-bioxolane]-5-yl]oxolan-2-yl]-6-methyloct-5-en-2-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,5E)-8-[(2S)-3,3-dimethyloxiran-2-yl]-2-[(2R,5R)-5-[(2R,2'S,5S,5'R)-5'-(2-hydroxypropan-2-yl)-2',5-dimethyl-[2,2'-bioxolane]-5-yl]oxolan-2-yl]-6-methyloct-5-en-2-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[C@@](C([H])([H])[H])(C([H])([H])C1([H])[H])[C@]1([H])O[C@@](C([H])([H])[H])(C([H])([H])C1([H])[H])[C@]1([H])O[C@]([H])(C([H])([H])C1([H])[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])OC1(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H52O6/c1-20(11-12-22-27(4,5)34-22)10-9-17-28(6,32)23-13-14-24(33-23)29(7)19-16-25(36-29)30(8)18-15-21(35-30)26(2,3)31/h10,21-25,31-32H,9,11-19H2,1-8H3/b20-10+/t21-,22+,23-,24-,25-,28+,29+,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MVNNEPVTEFGSLB-RXVCFZRASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 10248658 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 21609584 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|