Showing NP-Card for Batataoside I (NP0085241)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-29 05:49:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-29 05:49:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0085241 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Batataoside I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Batataoside I is found in Ipomoea batatas . Based on a literature review very few articles have been published on (2R,3R,4R,5R,6R)-6-hydroxy-5-{[(2S,3R,4S,5R,6S)-3-hydroxy-6-methyl-5-[(2-methylpropanoyl)oxy]-4-[(3E)-2-oxo-4-phenylbut-3-en-1-yl]oxan-2-yl]oxy}-2-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]Hexacosan-23-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2S)-2-methylbutanoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0085241 (Batataoside I)Mrv1652304292207492D 93 99 0 0 1 0 999 V2000 1.3799 -0.0304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6050 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0765 0.3198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6101 -1.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3085 -1.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 -1.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7364 -1.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4660 -1.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1643 -1.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8939 -1.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9251 -0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6546 -0.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6858 0.6556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4153 1.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1137 0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8432 0.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5416 0.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2712 0.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7494 1.3515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2578 0.7096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2267 -0.1148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5595 1.1488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5906 1.9732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8923 2.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3202 2.3584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3514 3.1828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0186 1.9192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7481 2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9874 1.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5283 0.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8299 0.7636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1316 1.2028 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7736 1.7209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3157 0.8163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6458 0.0602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5157 1.0182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2887 1.2013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4221 1.8379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3346 2.1666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4282 2.9863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1849 3.3150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8479 2.8241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7543 2.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 1.5135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1740 1.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3237 0.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9867 0.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9976 1.6757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2785 4.1347 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0352 4.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 5.2831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4658 5.7740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5594 6.5937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8963 7.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3161 6.9225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4097 7.7421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9791 6.4315 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7358 6.7603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8855 5.6119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5485 5.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6155 4.6256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7091 5.4453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 5.9362 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1397 6.7559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5586 7.4666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5234 7.2468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4297 8.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0928 8.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9991 9.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6622 9.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5685 10.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 11.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 11.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 12.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 11.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2316 11.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 8.2287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 6.9181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9431 7.4090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6997 7.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3628 7.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2692 8.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1195 7.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7934 6.2606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 6.0984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1303 5.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 5.6075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2349 3.4772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1412 4.2969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8043 4.7878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0852 2.3288 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9915 3.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 20 29 1 0 0 0 0 22 30 1 1 0 0 0 22 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 6 0 0 0 32 34 1 0 0 0 0 34 35 1 6 0 0 0 34 36 1 0 0 0 0 3 36 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 0 0 0 0 38 39 1 1 0 0 0 40 39 1 1 0 0 0 40 41 1 0 0 0 0 41 42 1 6 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 6 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 43 48 2 0 0 0 0 41 49 1 0 0 0 0 49 50 1 6 0 0 0 51 50 1 1 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 6 0 0 0 53 55 1 0 0 0 0 55 56 1 1 0 0 0 55 57 1 0 0 0 0 57 58 1 6 0 0 0 57 59 1 0 0 0 0 51 59 1 0 0 0 0 59 60 1 6 0 0 0 49 61 1 0 0 0 0 61 62 1 1 0 0 0 63 62 1 1 0 0 0 63 64 1 0 0 0 0 64 65 1 6 0 0 0 64 66 1 0 0 0 0 66 67 1 6 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 71 76 1 0 0 0 0 68 77 2 0 0 0 0 66 78 1 0 0 0 0 78 79 1 1 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 80 84 2 0 0 0 0 78 85 1 0 0 0 0 85 86 1 6 0 0 0 85 87 1 0 0 0 0 63 87 1 0 0 0 0 40 88 1 0 0 0 0 88 89 1 0 0 0 0 61 89 1 0 0 0 0 89 90 1 6 0 0 0 38 91 1 0 0 0 0 91 92 1 6 0 0 0 91 93 1 0 0 0 0 32 93 1 0 0 0 0 M END 3D MOL for NP0085241 (Batataoside I)RDKit 3D 189195 0 0 0 0 0 0 0 0999 V2000 0.9993 7.4868 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 6.4159 0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2547 7.1369 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4029 6.2145 1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 5.3863 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0054 4.4566 0.6457 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6558 3.4817 1.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8050 3.1769 2.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9287 1.6895 2.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7318 1.1114 3.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8959 -0.3799 3.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0413 -1.0992 2.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6935 -2.4285 2.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0895 -3.1651 1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6721 -2.8003 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2799 -3.0853 -0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4501 -4.2577 -0.9473 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7397 -2.1389 -1.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1090 -0.8030 -1.2542 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0452 0.1511 -0.8460 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1601 -0.2724 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1849 -0.0988 -0.1797 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5544 0.9501 0.7357 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4043 0.4559 1.7150 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5568 1.4288 2.6897 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7252 0.2188 0.9641 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7636 0.0943 1.8732 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6043 1.2043 1.9162 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3805 1.8472 3.0948 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1614 1.5734 4.1663 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7459 2.8445 4.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2047 0.5362 3.9383 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7710 -0.7894 4.2036 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2797 -1.5504 5.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1607 -1.0097 5.9673 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7813 -2.9184 5.4478 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1131 -3.8410 4.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2649 -2.9319 5.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8809 0.5628 2.6211 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0727 1.4854 2.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8911 1.6229 1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6311 2.6483 1.4130 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9340 0.6504 0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6916 0.8032 -0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7634 -0.1431 -1.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6074 0.1295 -2.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7341 -0.7249 -3.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0216 -1.9028 -3.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1846 -2.1839 -2.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0597 -1.3216 -1.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9677 0.8564 1.5080 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5005 1.8001 0.5964 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4901 -0.9122 0.0413 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6951 -0.4636 -1.2868 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5824 -1.2841 -1.9734 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9326 -1.9890 -2.9945 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7863 -2.8759 -3.6257 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2855 -3.8595 -2.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9847 -2.2038 -4.2229 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9611 -2.3510 -5.6210 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9987 -0.7157 -3.9604 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2650 -0.2418 -4.2978 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7165 -0.4587 -2.4891 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8646 -0.7782 -1.7643 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9972 -1.3141 0.0331 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8659 -2.1190 -1.1627 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 -3.4524 -1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 -3.9209 0.0475 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3798 -4.3334 -2.3016 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7033 -3.8854 -3.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2222 -5.7542 -1.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0697 -6.7270 -2.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7454 1.4411 -0.4004 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0597 2.6698 -0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0315 1.4085 -0.8958 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1501 1.1963 -2.2414 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5239 1.3590 -2.5402 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 2.6357 -2.2798 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7390 3.2650 -3.4121 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3297 4.5675 -3.6896 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2299 3.1888 -3.1532 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5699 4.3164 -2.4069 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3879 1.9825 -2.2163 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8540 1.6794 -2.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9902 2.4110 -0.9827 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6229 2.8002 -0.9292 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6264 4.0658 -0.4786 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7334 -0.2278 -2.5394 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7145 -0.2003 -3.4847 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6973 8.0279 1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 7.0377 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3728 8.2420 -0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6111 5.7180 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2966 5.9463 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9595 7.7400 2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5568 7.8652 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0684 5.6566 2.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2179 6.9078 1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9495 4.8132 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1654 6.0281 -0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7655 5.1634 1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2429 2.5091 1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8606 3.9048 2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6373 3.6269 3.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7393 3.6256 2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9390 1.2232 1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8282 1.4418 3.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7783 1.4184 3.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6662 1.4758 4.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6264 -0.8102 4.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9361 -0.6474 3.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9820 -0.5426 1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0486 -1.2209 3.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5887 -3.0833 3.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7852 -2.3323 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 -2.9950 0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1197 -4.2580 1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0191 -3.4655 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -1.7710 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 -0.6931 -0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4613 0.4728 -1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3723 0.2818 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0329 -0.4522 2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 1.0156 3.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8832 1.2081 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1870 1.9043 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4829 1.1575 4.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8365 3.6470 4.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0441 3.2686 5.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6926 2.6465 5.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0004 0.7272 4.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2750 -3.3410 6.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9240 -3.3904 3.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2433 -3.9764 3.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4207 -4.8376 4.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8140 -3.7766 5.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0444 -3.0953 6.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7909 -2.0157 5.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3293 -0.4643 2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7135 2.4947 3.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7293 1.1411 3.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3198 -0.2601 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3040 1.7204 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1701 1.0671 -2.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3919 -0.4970 -4.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1080 -2.5927 -4.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6252 -3.1175 -2.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3902 -1.5845 -0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8786 -0.0698 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5037 2.7035 0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1098 -1.8168 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9291 -2.0551 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2951 -3.4716 -4.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4591 -4.8614 -3.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5086 -3.9686 -1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1745 -3.4206 -2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9358 -2.6509 -3.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2858 -1.6704 -5.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2322 -0.1787 -4.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3026 0.7263 -4.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5191 0.6324 -2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3881 0.0088 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7607 -1.9333 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 -4.2421 -2.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7876 -2.7901 -3.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6814 -4.3239 -3.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4270 -4.2867 -4.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6494 -5.8602 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1340 -5.9783 -1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3227 -7.6790 -2.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 -6.3582 -3.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9981 -6.8904 -3.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 1.4490 0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6387 3.3106 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2373 2.3112 -1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7140 3.2937 -1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5445 1.9198 -2.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0252 3.2769 -2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5381 2.6559 -4.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5455 4.8288 -3.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8157 3.0866 -4.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2022 5.1475 -2.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8641 1.1063 -2.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0798 0.6393 -1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3307 1.8067 -3.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3848 2.4075 -1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1796 2.0162 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5737 -0.8366 -2.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -0.9665 -4.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 76 75 1 0 75 73 1 0 73 74 1 0 73 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 36 38 1 0 32 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 2 0 48 49 1 0 49 50 2 0 39 51 1 0 51 52 1 0 26 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 57 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 61 63 1 0 63 64 1 0 53 65 1 0 65 66 1 0 66 67 1 0 67 68 2 0 67 69 1 0 69 70 1 0 69 71 1 0 71 72 1 0 20 19 1 0 19 18 1 0 18 16 1 0 16 17 2 0 16 15 1 0 15 14 1 0 14 13 1 0 13 12 1 0 12 11 1 0 11 10 1 0 10 9 1 0 9 8 1 0 8 7 1 0 7 6 1 0 6 5 1 0 5 4 1 0 4 3 1 0 3 2 1 0 2 1 1 0 6 87 1 0 87 86 1 0 86 85 1 0 85 83 1 0 83 84 1 0 83 81 1 0 81 82 1 0 81 79 1 0 79 80 1 0 79 78 1 0 78 77 1 0 19 88 1 0 88 89 1 0 77 76 1 0 88 76 1 0 65 22 1 0 78 86 1 0 51 28 1 0 63 55 1 0 50 45 1 0 76177 1 6 73173 1 1 74174 1 0 74175 1 0 74176 1 0 20121 1 6 22122 1 6 24123 1 1 25124 1 0 26125 1 6 28126 1 6 30127 1 1 31128 1 0 31129 1 0 31130 1 0 32131 1 1 36132 1 1 37133 1 0 37134 1 0 37135 1 0 38136 1 0 38137 1 0 38138 1 0 39139 1 6 40140 1 0 40141 1 0 43142 1 0 44143 1 0 46144 1 0 47145 1 0 48146 1 0 49147 1 0 50148 1 0 51149 1 6 52150 1 0 53151 1 1 55152 1 1 57153 1 6 58154 1 0 58155 1 0 58156 1 0 59157 1 1 60158 1 0 61159 1 6 62160 1 0 63161 1 6 64162 1 0 65163 1 1 69164 1 6 70165 1 0 70166 1 0 70167 1 0 71168 1 0 71169 1 0 72170 1 0 72171 1 0 72172 1 0 19120 1 1 15118 1 0 15119 1 0 14116 1 0 14117 1 0 13114 1 0 13115 1 0 12112 1 0 12113 1 0 11110 1 0 11111 1 0 10108 1 0 10109 1 0 9106 1 0 9107 1 0 8104 1 0 8105 1 0 7102 1 0 7103 1 0 6101 1 1 5 99 1 0 5100 1 0 4 97 1 0 4 98 1 0 3 95 1 0 3 96 1 0 2 93 1 0 2 94 1 0 1 90 1 0 1 91 1 0 1 92 1 0 86187 1 1 83183 1 6 84184 1 0 84185 1 0 84186 1 0 81181 1 6 82182 1 0 79179 1 6 80180 1 0 78178 1 1 88188 1 6 89189 1 0 M END 3D SDF for NP0085241 (Batataoside I)Mrv1652304292207492D 93 99 0 0 1 0 999 V2000 1.3799 -0.0304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6050 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0765 0.3198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6101 -1.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3085 -1.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 -1.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7364 -1.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4660 -1.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1643 -1.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8939 -1.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9251 -0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6546 -0.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6858 0.6556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4153 1.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1137 0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8432 0.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5416 0.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2712 0.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7494 1.3515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2578 0.7096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2267 -0.1148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5595 1.1488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5906 1.9732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8923 2.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3202 2.3584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3514 3.1828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0186 1.9192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7481 2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9874 1.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5283 0.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8299 0.7636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1316 1.2028 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7736 1.7209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3157 0.8163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6458 0.0602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5157 1.0182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2887 1.2013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4221 1.8379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3346 2.1666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4282 2.9863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1849 3.3150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8479 2.8241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7543 2.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 1.5135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1740 1.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3237 0.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9867 0.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9976 1.6757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2785 4.1347 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0352 4.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 5.2831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4658 5.7740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5594 6.5937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8963 7.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3161 6.9225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4097 7.7421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9791 6.4315 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7358 6.7603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8855 5.6119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5485 5.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6155 4.6256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7091 5.4453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 5.9362 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1397 6.7559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5586 7.4666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5234 7.2468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4297 8.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0928 8.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9991 9.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6622 9.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5685 10.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 11.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 11.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 12.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 11.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2316 11.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 8.2287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 6.9181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9431 7.4090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6997 7.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3628 7.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2692 8.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1195 7.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7934 6.2606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 6.0984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1303 5.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 5.6075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2349 3.4772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1412 4.2969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8043 4.7878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0852 2.3288 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9915 3.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 20 29 1 0 0 0 0 22 30 1 1 0 0 0 22 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 6 0 0 0 32 34 1 0 0 0 0 34 35 1 6 0 0 0 34 36 1 0 0 0 0 3 36 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 0 0 0 0 38 39 1 1 0 0 0 40 39 1 1 0 0 0 40 41 1 0 0 0 0 41 42 1 6 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 6 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 43 48 2 0 0 0 0 41 49 1 0 0 0 0 49 50 1 6 0 0 0 51 50 1 1 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 6 0 0 0 53 55 1 0 0 0 0 55 56 1 1 0 0 0 55 57 1 0 0 0 0 57 58 1 6 0 0 0 57 59 1 0 0 0 0 51 59 1 0 0 0 0 59 60 1 6 0 0 0 49 61 1 0 0 0 0 61 62 1 1 0 0 0 63 62 1 1 0 0 0 63 64 1 0 0 0 0 64 65 1 6 0 0 0 64 66 1 0 0 0 0 66 67 1 6 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 71 76 1 0 0 0 0 68 77 2 0 0 0 0 66 78 1 0 0 0 0 78 79 1 1 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 80 84 2 0 0 0 0 78 85 1 0 0 0 0 85 86 1 6 0 0 0 85 87 1 0 0 0 0 63 87 1 0 0 0 0 40 88 1 0 0 0 0 88 89 1 0 0 0 0 61 89 1 0 0 0 0 89 90 1 6 0 0 0 38 91 1 0 0 0 0 91 92 1 6 0 0 0 91 93 1 0 0 0 0 32 93 1 0 0 0 0 M END > <DATABASE_ID> NP0085241 > <DATABASE_NAME> NP-MRD > <SMILES> [H][C@]12O[C@@H](C)[C@H](O[C@@H]3O[C@@H](O)[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](CC(=O)\C=C\C5=CC=CC=C5)[C@H]4O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3OC(=O)[C@@H](C)CC)[C@@]([H])(OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@]3([H])O[C@H](C)[C@H](O)[C@H](O)[C@@]3([H])O1)[C@H]2O > <INCHI_IDENTIFIER> InChI=1S/C64H100O25/c1-10-12-19-26-40-27-22-16-14-13-15-17-23-28-42(66)82-52-49(73)62(86-53-47(71)44(68)35(7)78-63(53)81-40)80-37(9)51(52)85-64-56(84-58(75)33(5)11-2)54(87-61-48(72)46(70)43(67)34(6)77-61)55(59(76)89-64)88-60-45(69)41(50(36(8)79-60)83-57(74)32(3)4)31-39(65)30-29-38-24-20-18-21-25-38/h18,20-21,24-25,29-30,32-37,40-41,43-56,59-64,67-73,76H,10-17,19,22-23,26-28,31H2,1-9H3/b30-29+/t33-,34-,35+,36-,37-,40-,41-,43-,44-,45+,46+,47-,48+,49+,50-,51-,52-,53+,54+,55+,56+,59+,60-,61-,62-,63-,64+/m0/s1 > <INCHI_KEY> OUCBSYJJVVNXMC-GLFRXGDPSA-N > <FORMULA> C64H100O25 > <MOLECULAR_WEIGHT> 1269.479 > <EXACT_MASS> 1268.65536872 > <JCHEM_ACCEPTOR_COUNT> 22 > <JCHEM_ATOM_COUNT> 189 > <JCHEM_AVERAGE_POLARIZABILITY> 134.6809722198494 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3R,4R,5R,6R)-6-hydroxy-5-{[(2S,3R,4S,5R,6S)-3-hydroxy-6-methyl-5-[(2-methylpropanoyl)oxy]-4-[(3E)-2-oxo-4-phenylbut-3-en-1-yl]oxan-2-yl]oxy}-2-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0^{3,8}]hexacosan-23-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2S)-2-methylbutanoate > <ALOGPS_LOGP> 3.21 > <JCHEM_LOGP> 7.930774387666668 > <ALOGPS_LOGS> -3.91 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.94215188661794 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.184546550986619 > <JCHEM_PKA_STRONGEST_BASIC> -3.6121826090733684 > <JCHEM_POLAR_SURFACE_AREA> 350.11 > <JCHEM_REFRACTIVITY> 311.0798 > <JCHEM_ROTATABLE_BOND_COUNT> 21 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.56e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3R,4R,5R,6R)-6-hydroxy-5-{[(2S,3R,4S,5R,6S)-3-hydroxy-6-methyl-5-[(2-methylpropanoyl)oxy]-4-[(3E)-2-oxo-4-phenylbut-3-en-1-yl]oxan-2-yl]oxy}-2-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0^{3,8}]hexacosan-23-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2S)-2-methylbutanoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0085241 (Batataoside I)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 O UNK 0 2.576 -0.057 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 1.129 -0.586 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 0.143 0.597 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 1.139 -2.271 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 2.443 -3.091 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 3.804 -2.372 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 5.108 -3.191 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 6.470 -2.472 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 7.773 -3.292 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 9.135 -2.573 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 9.193 -1.034 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 10.555 -0.315 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 10.613 1.224 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 11.975 1.943 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 13.279 1.123 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 14.641 1.842 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 15.944 1.022 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 17.306 1.741 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 8.866 2.523 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 7.948 1.325 0.000 0.00 0.00 C+0 HETATM 21 H UNK 0 7.890 -0.214 0.000 0.00 0.00 H+0 HETATM 22 C UNK 0 6.644 2.144 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 6.703 3.683 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 5.399 4.503 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 8.064 4.402 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 8.123 5.941 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 9.368 3.583 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 10.730 4.302 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 9.310 2.044 0.000 0.00 0.00 O+0 HETATM 30 H UNK 0 6.586 0.605 0.000 0.00 0.00 H+0 HETATM 31 O UNK 0 5.283 1.425 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 3.979 2.245 0.000 0.00 0.00 C+0 HETATM 33 H UNK 0 5.177 3.212 0.000 0.00 0.00 H+0 HETATM 34 C UNK 0 2.456 1.524 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 3.072 0.112 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 0.963 1.901 0.000 0.00 0.00 C+0 HETATM 37 H UNK 0 -0.539 2.242 0.000 0.00 0.00 H+0 HETATM 38 C UNK 0 0.788 3.431 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -0.625 4.044 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -0.799 5.574 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.212 6.188 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -3.449 5.272 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -3.275 3.742 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.512 2.825 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.925 3.439 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.338 1.295 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.575 0.379 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -1.862 3.128 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -2.387 7.718 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -3.799 8.332 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -3.974 9.862 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -2.736 10.778 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -2.911 12.308 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -1.673 13.225 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.323 12.922 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 -4.498 14.452 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -5.561 12.006 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -6.973 12.619 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 -5.386 10.475 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -6.624 9.559 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -1.149 8.634 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -1.324 10.165 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -0.086 11.081 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.261 12.611 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 -1.043 13.938 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 0.977 13.527 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 0.802 15.057 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 2.040 15.974 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 1.865 17.504 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 3.103 18.420 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 2.928 19.950 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 1.516 20.564 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 1.341 22.094 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 2.578 23.010 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 3.991 22.397 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 4.166 20.867 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 3.452 15.360 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 2.389 12.914 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 3.627 13.830 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 5.040 13.216 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 6.277 14.133 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 6.102 15.663 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 7.690 13.519 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 5.214 11.686 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 2.564 11.384 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 3.977 10.770 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 1.327 10.467 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 0.438 6.491 0.000 0.00 0.00 O+0 HETATM 89 C UNK 0 0.264 8.021 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 1.501 8.937 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 2.026 4.347 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 1.851 5.877 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 3.438 3.733 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 36 CONECT 4 2 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 19 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 CONECT 19 13 20 CONECT 20 19 21 22 29 CONECT 21 20 CONECT 22 20 23 30 31 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 27 CONECT 26 25 CONECT 27 25 28 29 CONECT 28 27 CONECT 29 27 20 CONECT 30 22 CONECT 31 22 32 CONECT 32 31 33 34 93 CONECT 33 32 CONECT 34 32 35 36 CONECT 35 34 CONECT 36 34 3 37 38 CONECT 37 36 CONECT 38 36 39 91 CONECT 39 38 40 CONECT 40 39 41 88 CONECT 41 40 42 49 CONECT 42 41 43 CONECT 43 42 44 48 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 CONECT 47 46 CONECT 48 43 CONECT 49 41 50 61 CONECT 50 49 51 CONECT 51 50 52 59 CONECT 52 51 53 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 57 CONECT 56 55 CONECT 57 55 58 59 CONECT 58 57 CONECT 59 57 51 60 CONECT 60 59 CONECT 61 49 62 89 CONECT 62 61 63 CONECT 63 62 64 87 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 78 CONECT 67 66 68 CONECT 68 67 69 77 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 72 76 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 71 CONECT 77 68 CONECT 78 66 79 85 CONECT 79 78 80 CONECT 80 79 81 84 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 CONECT 84 80 CONECT 85 78 86 87 CONECT 86 85 CONECT 87 85 63 CONECT 88 40 89 CONECT 89 88 61 90 CONECT 90 89 CONECT 91 38 92 93 CONECT 92 91 CONECT 93 91 32 MASTER 0 0 0 0 0 0 0 0 93 0 198 0 END SMILES for NP0085241 (Batataoside I)[H][C@]12O[C@@H](C)[C@H](O[C@@H]3O[C@@H](O)[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](CC(=O)\C=C\C5=CC=CC=C5)[C@H]4O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3OC(=O)[C@@H](C)CC)[C@@]([H])(OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@]3([H])O[C@H](C)[C@H](O)[C@H](O)[C@@]3([H])O1)[C@H]2O INCHI for NP0085241 (Batataoside I)InChI=1S/C64H100O25/c1-10-12-19-26-40-27-22-16-14-13-15-17-23-28-42(66)82-52-49(73)62(86-53-47(71)44(68)35(7)78-63(53)81-40)80-37(9)51(52)85-64-56(84-58(75)33(5)11-2)54(87-61-48(72)46(70)43(67)34(6)77-61)55(59(76)89-64)88-60-45(69)41(50(36(8)79-60)83-57(74)32(3)4)31-39(65)30-29-38-24-20-18-21-25-38/h18,20-21,24-25,29-30,32-37,40-41,43-56,59-64,67-73,76H,10-17,19,22-23,26-28,31H2,1-9H3/b30-29+/t33-,34-,35+,36-,37-,40-,41-,43-,44-,45+,46+,47-,48+,49+,50-,51-,52-,53+,54+,55+,56+,59+,60-,61-,62-,63-,64+/m0/s1 3D Structure for NP0085241 (Batataoside I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C64H100O25 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1269.4790 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1268.65537 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,3R,4R,5R,6R)-6-hydroxy-5-{[(2S,3R,4S,5R,6S)-3-hydroxy-6-methyl-5-[(2-methylpropanoyl)oxy]-4-[(3E)-2-oxo-4-phenylbut-3-en-1-yl]oxan-2-yl]oxy}-2-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0^{3,8}]hexacosan-23-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2S)-2-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,3R,4R,5R,6R)-6-hydroxy-5-{[(2S,3R,4S,5R,6S)-3-hydroxy-6-methyl-5-[(2-methylpropanoyl)oxy]-4-[(3E)-2-oxo-4-phenylbut-3-en-1-yl]oxan-2-yl]oxy}-2-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0^{3,8}]hexacosan-23-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2S)-2-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H][C@]12O[C@@H](C)[C@H](O[C@@H]3O[C@@H](O)[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](CC(=O)\C=C\C5=CC=CC=C5)[C@H]4O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3OC(=O)[C@@H](C)CC)[C@@]([H])(OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@]3([H])O[C@H](C)[C@H](O)[C@H](O)[C@@]3([H])O1)[C@H]2O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C64H100O25/c1-10-12-19-26-40-27-22-16-14-13-15-17-23-28-42(66)82-52-49(73)62(86-53-47(71)44(68)35(7)78-63(53)81-40)80-37(9)51(52)85-64-56(84-58(75)33(5)11-2)54(87-61-48(72)46(70)43(67)34(6)77-61)55(59(76)89-64)88-60-45(69)41(50(36(8)79-60)83-57(74)32(3)4)31-39(65)30-29-38-24-20-18-21-25-38/h18,20-21,24-25,29-30,32-37,40-41,43-56,59-64,67-73,76H,10-17,19,22-23,26-28,31H2,1-9H3/b30-29+/t33-,34-,35+,36-,37-,40-,41-,43-,44-,45+,46+,47-,48+,49+,50-,51-,52-,53+,54+,55+,56+,59+,60-,61-,62-,63-,64+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OUCBSYJJVVNXMC-GLFRXGDPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00055030 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 163183825 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |