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Showing metabocard for QS 21 (HMDB0033570)
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Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2012-09-11 18:18:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 02:53:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0033570 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | QS 21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | QS 21 belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a significant number of articles have been published on QS 21. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0033570 (QS 21)Mrv0541 05061307122D 138150 0 0 0 0 999 V2000 15.0859 -14.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5283 -15.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0693 -12.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1077 -16.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7381 -8.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9136 -11.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4777 -6.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5382 -6.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4629 -9.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3058 -12.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8821 -9.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6186 -10.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7962 -13.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8097 -15.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8835 -8.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1732 -8.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1981 -11.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0423 -10.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7526 -9.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9083 -11.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7329 -7.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7412 -8.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4899 -11.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6706 -15.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9437 -14.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7631 -10.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3040 -7.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3289 -10.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5158 -14.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2070 -13.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0371 -9.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9863 -4.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2453 -12.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6983 -3.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7472 -5.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7879 -13.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0994 -15.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0196 -7.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9052 -10.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7712 -11.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9519 -15.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6020 -8.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3123 -8.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6731 -10.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6966 -3.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4982 -12.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3808 -15.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5075 -13.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3857 -13.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4794 -11.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1815 -9.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0393 -9.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0507 -11.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2251 -13.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0444 -10.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6649 -11.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7889 -13.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9660 -12.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7806 -12.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2926 -6.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0537 -11.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1608 -12.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 -12.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5824 -6.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6073 -9.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1846 -10.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4235 -5.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0112 -6.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6155 -10.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4152 -4.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1929 -11.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8949 -9.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8886 -8.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9115 -11.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5943 -3.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8866 -9.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 -11.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7132 -5.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5906 -7.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0829 -13.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2095 -12.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1784 -9.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6218 -11.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8441 -4.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7495 -9.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0143 -7.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 -10.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7692 -11.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9000 -10.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6104 -9.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1525 -4.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0309 -8.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2344 -15.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6852 -12.9079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5353 -12.8714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5070 -4.1366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0610 -11.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2417 -15.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3917 -9.8837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6883 -3.1116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3824 -10.5190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5147 -14.2413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0361 -9.3059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 -11.5336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 -13.9942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2939 -12.0349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0621 -12.3443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2843 -5.6008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4244 -12.1916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5422 -12.4257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9992 -11.6673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8638 -6.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3175 -8.9006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 -9.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1421 -5.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7577 -3.1757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 -8.6103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5968 -8.5960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7578 -10.1740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8248 -5.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7557 -10.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9946 -5.1811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9386 -5.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3092 -8.0757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1867 -10.1597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2168 -12.9967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3725 -14.2126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8398 -14.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2178 -13.5601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3403 -11.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3341 -10.5506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7215 -6.4113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1255 -3.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4826 -11.5049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6135 -10.2459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8804 -8.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9197 -12.3155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4598 -8.9293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 0 0 0 0 14 2 1 0 0 0 0 16 15 1 0 0 0 0 19 18 1 0 0 0 0 20 17 1 0 0 0 0 22 21 1 0 0 0 0 36 3 1 0 0 0 0 36 13 1 0 0 0 0 37 4 1 0 0 0 0 37 14 1 0 0 0 0 38 5 1 0 0 0 0 39 6 1 0 0 0 0 40 23 1 0 0 0 0 40 26 1 0 0 0 0 41 24 1 0 0 0 0 41 25 1 0 0 0 0 42 15 2 0 0 0 0 43 27 1 0 0 0 0 43 42 1 0 0 0 0 44 31 1 0 0 0 0 45 32 1 0 0 0 0 46 23 1 0 0 0 0 46 36 1 0 0 0 0 47 24 1 0 0 0 0 47 37 1 0 0 0 0 48 29 1 0 0 0 0 49 30 1 0 0 0 0 50 17 1 0 0 0 0 51 16 1 0 0 0 0 52 28 1 0 0 0 0 53 18 1 0 0 0 0 54 25 1 0 0 0 0 55 26 1 0 0 0 0 56 44 1 0 0 0 0 57 48 1 0 0 0 0 58 49 1 0 0 0 0 59 57 1 0 0 0 0 61 56 1 0 0 0 0 62 58 1 0 0 0 0 63 59 1 0 0 0 0 64 60 1 0 0 0 0 68 38 1 0 0 0 0 68 60 1 0 0 0 0 69 39 1 0 0 0 0 69 65 1 0 0 0 0 70 45 1 0 0 0 0 70 67 1 0 0 0 0 71 66 1 0 0 0 0 72 66 1 0 0 0 0 73 65 1 0 0 0 0 74 71 1 0 0 0 0 76 72 1 0 0 0 0 77 61 1 0 0 0 0 78 67 1 0 0 0 0 79 64 1 0 0 0 0 80 62 1 0 0 0 0 81 63 1 0 0 0 0 82 73 1 0 0 0 0 83 74 1 0 0 0 0 84 75 1 0 0 0 0 86 7 1 0 0 0 0 86 8 1 0 0 0 0 86 21 1 0 0 0 0 86 27 1 0 0 0 0 87 9 1 0 0 0 0 87 19 1 0 0 0 0 87 50 1 0 0 0 0 87 51 1 0 0 0 0 88 10 1 0 0 0 0 88 33 1 0 0 0 0 88 50 1 0 0 0 0 88 53 1 0 0 0 0 89 11 1 0 0 0 0 89 20 1 0 0 0 0 89 51 1 0 0 0 0 90 12 1 0 0 0 0 90 28 1 0 0 0 0 90 42 1 0 0 0 0 90 89 1 0 0 0 0 91 34 1 0 0 0 0 91 35 1 0 0 0 0 91 75 1 0 0 0 0 92 22 1 0 0 0 0 92 43 1 0 0 0 0 92 52 1 0 0 0 0 92 85 1 0 0 0 0 93 29 1 0 0 0 0 94 30 1 0 0 0 0 95 33 2 0 0 0 0 96 34 1 0 0 0 0 97 40 1 0 0 0 0 98 41 1 0 0 0 0 99 44 1 0 0 0 0 100 45 1 0 0 0 0 101 52 1 0 0 0 0 102 54 2 0 0 0 0 103 55 2 0 0 0 0 104 56 1 0 0 0 0 105 57 1 0 0 0 0 106 58 1 0 0 0 0 107 59 1 0 0 0 0 108 60 1 0 0 0 0 109 61 1 0 0 0 0 110 62 1 0 0 0 0 111 63 1 0 0 0 0 112 64 1 0 0 0 0 113 65 1 0 0 0 0 114 66 1 0 0 0 0 115 67 1 0 0 0 0 116 75 1 0 0 0 0 117 76 2 0 0 0 0 118 76 1 0 0 0 0 119 85 2 0 0 0 0 120 91 1 0 0 0 0 121 31 1 0 0 0 0 121 77 1 0 0 0 0 122 32 1 0 0 0 0 122 78 1 0 0 0 0 123 35 1 0 0 0 0 123 84 1 0 0 0 0 124 38 1 0 0 0 0 124 79 1 0 0 0 0 125 39 1 0 0 0 0 125 82 1 0 0 0 0 126 46 1 0 0 0 0 126 54 1 0 0 0 0 127 47 1 0 0 0 0 127 80 1 0 0 0 0 128 49 1 0 0 0 0 128 80 1 0 0 0 0 129 48 1 0 0 0 0 129 81 1 0 0 0 0 130 53 1 0 0 0 0 130 83 1 0 0 0 0 131 55 1 0 0 0 0 131 69 1 0 0 0 0 132 68 1 0 0 0 0 132 78 1 0 0 0 0 133 70 1 0 0 0 0 133 84 1 0 0 0 0 134 71 1 0 0 0 0 134 77 1 0 0 0 0 135 72 1 0 0 0 0 135 83 1 0 0 0 0 136 73 1 0 0 0 0 136 79 1 0 0 0 0 137 74 1 0 0 0 0 137 81 1 0 0 0 0 138 82 1 0 0 0 0 138 85 1 0 0 0 0 M END 3D MOL for HMDB0033570 (QS 21)HMDB0259480 RDKit 3D Stimulon 286298 0 0 0 0 0 0 0 0999 V2000 -1.4183 1.7104 -7.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5286 1.1998 -6.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3589 0.2325 -7.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4441 -0.8841 -7.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5434 -0.3249 -6.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5608 0.7012 -6.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0858 1.5098 -7.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6724 0.5824 -8.0644 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2084 2.4452 -6.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8547 3.4178 -5.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2978 4.6244 -5.8756 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1032 3.2179 -4.5485 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8566 4.2587 -3.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1536 3.9604 -2.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7571 2.6008 -2.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0044 4.1323 -1.4202 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1004 3.1259 -1.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1091 2.8979 -0.8806 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0121 1.7168 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8857 0.8645 -0.2853 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8691 1.6659 0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6557 1.9735 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4723 0.9508 -1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -0.4763 -0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5091 -1.2764 -1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 -1.0702 -1.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1444 -0.7738 0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5945 0.3124 1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4761 0.7032 2.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7654 0.6289 2.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8595 1.0306 3.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3767 1.8023 4.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 1.7207 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1 0 113258 1 0 114259 1 0 115260 1 0 116261 1 0 120262 1 0 120263 1 0 121264 1 0 122265 1 0 123266 1 0 123267 1 0 124268 1 0 126269 1 0 128270 1 0 129271 1 0 129272 1 0 130273 1 0 131274 1 0 132275 1 0 133276 1 0 134277 1 0 135278 1 0 136279 1 0 136280 1 0 136281 1 0 137282 1 0 137283 1 0 138284 1 0 138285 1 0 138286 1 0 M END 3D SDF for HMDB0033570 (QS 21)Mrv0541 05061307122D 138150 0 0 0 0 999 V2000 15.0859 -14.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5283 -15.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0693 -12.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1077 -16.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7381 -8.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9136 -11.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4777 -6.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5382 -6.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4629 -9.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3058 -12.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8821 -9.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6186 -10.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7962 -13.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8097 -15.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8835 -8.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1732 -8.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1981 -11.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0423 -10.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7526 -9.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9083 -11.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7329 -7.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7412 -8.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4899 -11.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6706 -15.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9437 -14.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7631 -10.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3040 -7.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3289 -10.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5158 -14.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2070 -13.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0371 -9.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9863 -4.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2453 -12.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6983 -3.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7472 -5.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7879 -13.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0994 -15.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0196 -7.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9052 -10.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7712 -11.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9519 -15.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6020 -8.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3123 -8.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6731 -10.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6966 -3.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4982 -12.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3808 -15.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5075 -13.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3857 -13.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4794 -11.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1815 -9.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0393 -9.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0507 -11.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2251 -13.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0444 -10.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6649 -11.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7889 -13.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9660 -12.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7806 -12.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2926 -6.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0537 -11.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1608 -12.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 -12.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5824 -6.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6073 -9.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1846 -10.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4235 -5.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0112 -6.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6155 -10.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4152 -4.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1929 -11.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8949 -9.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8886 -8.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9115 -11.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5943 -3.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8866 -9.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 -11.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7132 -5.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5906 -7.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0829 -13.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2095 -12.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1784 -9.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6218 -11.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8441 -4.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7495 -9.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0143 -7.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 -10.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7692 -11.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9000 -10.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6104 -9.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1525 -4.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0309 -8.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2344 -15.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6852 -12.9079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5353 -12.8714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5070 -4.1366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0610 -11.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2417 -15.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3917 -9.8837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6883 -3.1116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3824 -10.5190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5147 -14.2413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0361 -9.3059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 -11.5336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 -13.9942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2939 -12.0349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0621 -12.3443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2843 -5.6008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4244 -12.1916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5422 -12.4257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9992 -11.6673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8638 -6.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3175 -8.9006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 -9.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1421 -5.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7577 -3.1757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 -8.6103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5968 -8.5960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7578 -10.1740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8248 -5.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7557 -10.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9946 -5.1811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9386 -5.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3092 -8.0757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1867 -10.1597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2168 -12.9967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3725 -14.2126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8398 -14.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2178 -13.5601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3403 -11.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3341 -10.5506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7215 -6.4113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1255 -3.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4826 -11.5049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6135 -10.2459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8804 -8.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9197 -12.3155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4598 -8.9293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 0 0 0 0 14 2 1 0 0 0 0 16 15 1 0 0 0 0 19 18 1 0 0 0 0 20 17 1 0 0 0 0 22 21 1 0 0 0 0 36 3 1 0 0 0 0 36 13 1 0 0 0 0 37 4 1 0 0 0 0 37 14 1 0 0 0 0 38 5 1 0 0 0 0 39 6 1 0 0 0 0 40 23 1 0 0 0 0 40 26 1 0 0 0 0 41 24 1 0 0 0 0 41 25 1 0 0 0 0 42 15 2 0 0 0 0 43 27 1 0 0 0 0 43 42 1 0 0 0 0 44 31 1 0 0 0 0 45 32 1 0 0 0 0 46 23 1 0 0 0 0 46 36 1 0 0 0 0 47 24 1 0 0 0 0 47 37 1 0 0 0 0 48 29 1 0 0 0 0 49 30 1 0 0 0 0 50 17 1 0 0 0 0 51 16 1 0 0 0 0 52 28 1 0 0 0 0 53 18 1 0 0 0 0 54 25 1 0 0 0 0 55 26 1 0 0 0 0 56 44 1 0 0 0 0 57 48 1 0 0 0 0 58 49 1 0 0 0 0 59 57 1 0 0 0 0 61 56 1 0 0 0 0 62 58 1 0 0 0 0 63 59 1 0 0 0 0 64 60 1 0 0 0 0 68 38 1 0 0 0 0 68 60 1 0 0 0 0 69 39 1 0 0 0 0 69 65 1 0 0 0 0 70 45 1 0 0 0 0 70 67 1 0 0 0 0 71 66 1 0 0 0 0 72 66 1 0 0 0 0 73 65 1 0 0 0 0 74 71 1 0 0 0 0 76 72 1 0 0 0 0 77 61 1 0 0 0 0 78 67 1 0 0 0 0 79 64 1 0 0 0 0 80 62 1 0 0 0 0 81 63 1 0 0 0 0 82 73 1 0 0 0 0 83 74 1 0 0 0 0 84 75 1 0 0 0 0 86 7 1 0 0 0 0 86 8 1 0 0 0 0 86 21 1 0 0 0 0 86 27 1 0 0 0 0 87 9 1 0 0 0 0 87 19 1 0 0 0 0 87 50 1 0 0 0 0 87 51 1 0 0 0 0 88 10 1 0 0 0 0 88 33 1 0 0 0 0 88 50 1 0 0 0 0 88 53 1 0 0 0 0 89 11 1 0 0 0 0 89 20 1 0 0 0 0 89 51 1 0 0 0 0 90 12 1 0 0 0 0 90 28 1 0 0 0 0 90 42 1 0 0 0 0 90 89 1 0 0 0 0 91 34 1 0 0 0 0 91 35 1 0 0 0 0 91 75 1 0 0 0 0 92 22 1 0 0 0 0 92 43 1 0 0 0 0 92 52 1 0 0 0 0 92 85 1 0 0 0 0 93 29 1 0 0 0 0 94 30 1 0 0 0 0 95 33 2 0 0 0 0 96 34 1 0 0 0 0 97 40 1 0 0 0 0 98 41 1 0 0 0 0 99 44 1 0 0 0 0 100 45 1 0 0 0 0 101 52 1 0 0 0 0 102 54 2 0 0 0 0 103 55 2 0 0 0 0 104 56 1 0 0 0 0 105 57 1 0 0 0 0 106 58 1 0 0 0 0 107 59 1 0 0 0 0 108 60 1 0 0 0 0 109 61 1 0 0 0 0 110 62 1 0 0 0 0 111 63 1 0 0 0 0 112 64 1 0 0 0 0 113 65 1 0 0 0 0 114 66 1 0 0 0 0 115 67 1 0 0 0 0 116 75 1 0 0 0 0 117 76 2 0 0 0 0 118 76 1 0 0 0 0 119 85 2 0 0 0 0 120 91 1 0 0 0 0 121 31 1 0 0 0 0 121 77 1 0 0 0 0 122 32 1 0 0 0 0 122 78 1 0 0 0 0 123 35 1 0 0 0 0 123 84 1 0 0 0 0 124 38 1 0 0 0 0 124 79 1 0 0 0 0 125 39 1 0 0 0 0 125 82 1 0 0 0 0 126 46 1 0 0 0 0 126 54 1 0 0 0 0 127 47 1 0 0 0 0 127 80 1 0 0 0 0 128 49 1 0 0 0 0 128 80 1 0 0 0 0 129 48 1 0 0 0 0 129 81 1 0 0 0 0 130 53 1 0 0 0 0 130 83 1 0 0 0 0 131 55 1 0 0 0 0 131 69 1 0 0 0 0 132 68 1 0 0 0 0 132 78 1 0 0 0 0 133 70 1 0 0 0 0 133 84 1 0 0 0 0 134 71 1 0 0 0 0 134 77 1 0 0 0 0 135 72 1 0 0 0 0 135 83 1 0 0 0 0 136 73 1 0 0 0 0 136 79 1 0 0 0 0 137 74 1 0 0 0 0 137 81 1 0 0 0 0 138 82 1 0 0 0 0 138 85 1 0 0 0 0 M END > <DATABASE_ID> HMDB0033570 > <DATABASE_NAME> hmdb > <SMILES> CCC(C)C(CC(O)CC(=O)OC(CC(O)CC(=O)OC1C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3O)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)(CO)C4O)C3O)C(O)C2O)C1O)C(C)CC)OC1OC(CO)C(O)C1O > <INCHI_IDENTIFIER> InChI=1S/C92H148O46/c1-13-36(3)46(126-54(102)25-41(98)24-47(37(4)14-2)127-80-62(110)58(106)49(30-94)128-80)23-40(97)26-55(103)131-69-39(6)125-82(73(65(69)113)136-79-64(112)60(108)68(38(5)124-79)132-78-67(115)70(45(100)32-122-78)133-84-75(116)91(120,34-96)35-123-84)138-85(119)92-22-21-86(7,8)27-43(92)42-15-16-51-87(9)19-18-53(88(10,33-95)50(87)17-20-89(51,11)90(42,12)28-52(92)101)130-83-74(137-81-63(111)59(107)57(105)48(29-93)129-81)71(66(114)72(135-83)76(117)118)134-77-61(109)56(104)44(99)31-121-77/h15,33,36-41,43-53,56-75,77-84,93-94,96-101,104-116,120H,13-14,16-32,34-35H2,1-12H3,(H,117,118) > <INCHI_KEY> DRHZYJAUECRAJM-UHFFFAOYSA-N > <FORMULA> C92H148O46 > <MOLECULAR_WEIGHT> 1990.1319 > <EXACT_MASS> 1988.924177348 > <JCHEM_ACCEPTOR_COUNT> 43 > <JCHEM_AVERAGE_POLARIZABILITY> 204.26148069194983 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 23 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 6-{[8a-({[3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-methyloxan-2-yl}oxy)-5-({5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-3-hydroxy-6-methyloctanoyl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid > <ALOGPS_LOGP> 0.72 > <JCHEM_LOGP> -3.389075399666666 > <ALOGPS_LOGS> -3.05 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 13 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.514025951326893 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.281826180934589 > <JCHEM_PKA_STRONGEST_BASIC> -3.947526494432993 > <JCHEM_POLAR_SURFACE_AREA> 716.7800000000005 > <JCHEM_REFRACTIVITY> 457.1982999999995 > <JCHEM_ROTATABLE_BOND_COUNT> 38 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.78e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 6-{[8a-({[3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-methyloxan-2-yl}oxy)-5-({5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-3-hydroxy-6-methyloctanoyl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0033570 (QS 21)HMDB0259480 RDKit 3D Stimulon 286298 0 0 0 0 0 0 0 0999 V2000 -1.4183 1.7104 -7.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5286 1.1998 -6.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3589 0.2325 -7.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4441 -0.8841 -7.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5434 -0.3249 -6.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5608 0.7012 -6.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0858 1.5098 -7.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6724 0.5824 -8.0644 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2084 2.4452 -6.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8547 3.4178 -5.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2978 4.6244 -5.8756 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1032 3.2179 -4.5485 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8566 4.2587 -3.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1536 3.9604 -2.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7571 2.6008 -2.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0044 4.1323 -1.4202 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1004 3.1259 -1.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1091 2.8979 -0.8806 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0121 1.7168 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8857 0.8645 -0.2853 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8691 1.6659 0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6557 1.9735 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4723 0.9508 -1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -0.4763 -0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5091 -1.2764 -1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 -1.0702 -1.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1444 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41 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 47 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 62 65 1 0 65 66 1 0 65 67 1 0 67 68 1 0 67 69 1 0 69 70 1 0 37 71 1 0 71 72 1 0 71 73 1 0 73 74 2 0 71 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 78 80 1 0 80 81 1 0 80 82 1 0 82 83 1 0 83 84 1 0 17 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 89 91 1 0 91 92 1 0 92 93 1 0 93 94 1 0 94 95 1 0 95 96 1 0 96 97 1 0 96 98 1 0 98 99 1 0 99100 1 0 100101 1 0 101102 1 0 102103 1 0 103104 1 0 103105 1 0 105106 1 0 103107 1 0 107108 1 0 98109 1 0 109110 1 0 91111 1 0 111112 1 0 111113 1 0 113114 1 0 85115 1 0 115116 1 0 5117 1 0 117118 1 0 118119 2 0 118120 1 0 120121 1 0 121122 1 0 121123 1 0 123124 1 0 124125 1 0 125126 1 0 126127 1 0 127128 1 0 128129 1 0 129130 1 0 128131 1 0 131132 1 0 131133 1 0 133134 1 0 124135 1 0 135136 1 0 135137 1 0 137138 1 0 115 13 1 0 133126 1 0 28 21 1 0 80 29 1 0 113 87 1 0 83 21 1 0 109 93 1 0 78 32 1 0 107100 1 0 75 33 1 0 58 39 1 0 69 60 1 0 56 49 1 0 1139 1 0 1140 1 0 1141 1 0 2142 1 0 2143 1 0 3144 1 0 4145 1 0 4146 1 0 4147 1 0 5148 1 0 6149 1 0 6150 1 0 7151 1 0 8152 1 0 9153 1 0 9154 1 0 13155 1 0 14156 1 0 15157 1 0 15158 1 0 15159 1 0 17160 1 0 22161 1 0 22162 1 0 23163 1 0 23164 1 0 25165 1 0 25166 1 0 25167 1 0 26168 1 0 26169 1 0 26170 1 0 27171 1 0 27172 1 0 28173 1 0 30174 1 0 31175 1 0 31176 1 0 32177 1 0 34178 1 0 34179 1 0 34180 1 0 35181 1 0 35182 1 0 36183 1 0 36184 1 0 37185 1 0 39186 1 0 41187 1 0 44188 1 0 45189 1 0 46190 1 0 47191 1 0 49192 1 0 51193 1 0 51194 1 0 52195 1 0 53196 1 0 54197 1 0 55198 1 0 56199 1 0 57200 1 0 58201 1 0 60202 1 0 62203 1 0 63204 1 0 63205 1 0 64206 1 0 65207 1 0 66208 1 0 67209 1 0 68210 1 0 69211 1 0 70212 1 0 72213 1 0 72214 1 0 72215 1 0 73216 1 0 75217 1 0 76218 1 0 76219 1 0 77220 1 0 77221 1 0 79222 1 0 79223 1 0 79224 1 0 81225 1 0 81226 1 0 81227 1 0 82228 1 0 82229 1 0 83230 1 0 84231 1 0 85232 1 0 87233 1 0 89234 1 0 90235 1 0 90236 1 0 90237 1 0 91238 1 0 93239 1 0 95240 1 0 95241 1 0 96242 1 0 97243 1 0 98244 1 0 100245 1 0 102246 1 0 102247 1 0 104248 1 0 105249 1 0 105250 1 0 106251 1 0 107252 1 0 108253 1 0 109254 1 0 110255 1 0 111256 1 0 112257 1 0 113258 1 0 114259 1 0 115260 1 0 116261 1 0 120262 1 0 120263 1 0 121264 1 0 122265 1 0 123266 1 0 123267 1 0 124268 1 0 126269 1 0 128270 1 0 129271 1 0 129272 1 0 130273 1 0 131274 1 0 132275 1 0 133276 1 0 134277 1 0 135278 1 0 136279 1 0 136280 1 0 136281 1 0 137282 1 0 137283 1 0 138284 1 0 138285 1 0 138286 1 0 M END PDB for HMDB0033570 (QS 21)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 28.160 -26.611 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 40.186 -28.800 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 28.129 -23.531 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 37.534 -30.366 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 29.378 -15.048 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 24.105 -21.261 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 17.692 -12.445 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 19.671 -12.425 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 12.064 -17.532 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 11.771 -22.565 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 14.713 -17.547 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 16.088 -19.802 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 29.486 -25.827 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 38.845 -28.043 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 14.716 -15.965 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 13.390 -16.749 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 13.436 -21.368 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 9.412 -19.099 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 10.738 -18.315 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 14.762 -20.585 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 20.035 -14.372 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 20.050 -15.912 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 30.781 -21.964 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 34.852 -28.853 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 33.495 -26.557 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 29.424 -19.668 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 17.367 -14.399 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 17.414 -19.018 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 2.829 -27.635 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 41.453 -25.350 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 0.069 -18.423 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 27.974 -8.132 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 9.791 -22.585 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 36.770 -7.417 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 34.995 -9.913 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 29.471 -24.287 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 37.519 -28.827 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 28.037 -14.291 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 24.090 -19.721 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 29.440 -21.207 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 33.510 -28.097 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 16.057 -16.722 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 17.383 -15.938 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.256 -19.206 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 29.300 -7.348 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 30.797 -23.504 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 36.177 -28.070 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 2.814 -26.095 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 39.920 -25.204 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 12.095 -20.612 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 13.405 -18.289 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 18.740 -18.235 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 9.428 -20.639 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 32.154 -25.800 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 28.083 -18.911 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.241 -20.746 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 1.473 -25.339 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 39.137 -23.878 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 1.457 -23.799 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 26.680 -11.995 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 0.100 -21.503 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 37.633 -24.213 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 2.783 -23.016 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 25.354 -12.778 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 25.400 -17.398 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 4.078 -19.153 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 30.657 -9.645 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 28.021 -12.751 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 25.416 -18.938 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 30.642 -8.105 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 4.093 -20.692 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 5.404 -18.369 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 24.059 -16.641 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 5.435 -21.449 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 34.709 -7.437 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 5.388 -16.829 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 1.426 -20.719 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 29.331 -10.428 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 25.369 -14.318 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 37.488 -25.747 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 4.124 -23.772 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 22.733 -17.425 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 6.761 -20.666 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 33.309 -8.078 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 20.066 -17.452 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 18.693 -13.615 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 12.080 -19.072 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 10.769 -21.395 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 14.747 -19.045 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 16.073 -18.262 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 35.751 -8.571 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 18.724 -16.695 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 4.171 -28.392 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 42.346 -24.095 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 10.333 -24.027 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 38.280 -7.722 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 28.114 -21.991 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 32.185 -28.880 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 -2.598 -18.450 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 29.285 -5.808 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 19.380 -19.635 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 30.827 -26.584 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 28.067 -17.371 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 -2.567 -21.529 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 0.147 -26.123 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 39.749 -22.465 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 0.116 -23.043 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 26.664 -10.455 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 -0.792 -22.758 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 36.479 -23.195 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 1.865 -21.779 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 24.012 -12.022 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 26.726 -16.614 0.000 0.00 0.00 O+0 HETATM 114 O UNK 0 2.737 -18.396 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 31.999 -10.401 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 35.014 -5.928 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 4.047 -16.073 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 6.714 -16.046 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 20.081 -18.991 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 37.006 -9.464 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 1.411 -19.179 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 27.990 -9.671 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 33.485 -9.608 0.000 0.00 0.00 O+0 HETATM 124 O UNK 0 26.711 -15.075 0.000 0.00 0.00 O+0 HETATM 125 O UNK 0 22.749 -18.965 0.000 0.00 0.00 O+0 HETATM 126 O UNK 0 32.138 -24.261 0.000 0.00 0.00 O+0 HETATM 127 O UNK 0 36.162 -26.530 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 38.901 -26.359 0.000 0.00 0.00 O+0 HETATM 129 O UNK 0 4.140 -25.312 0.000 0.00 0.00 O+0 HETATM 130 O UNK 0 8.102 -21.422 0.000 0.00 0.00 O+0 HETATM 131 O UNK 0 26.757 -19.694 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 29.347 -11.968 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 31.968 -7.321 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 2.768 -21.476 0.000 0.00 0.00 O+0 HETATM 135 O UNK 0 6.745 -19.126 0.000 0.00 0.00 O+0 HETATM 136 O UNK 0 24.043 -15.101 0.000 0.00 0.00 O+0 HETATM 137 O UNK 0 5.450 -22.989 0.000 0.00 0.00 O+0 HETATM 138 O UNK 0 21.392 -16.668 0.000 0.00 0.00 O+0 CONECT 1 13 CONECT 2 14 CONECT 3 36 CONECT 4 37 CONECT 5 38 CONECT 6 39 CONECT 7 86 CONECT 8 86 CONECT 9 87 CONECT 10 88 CONECT 11 89 CONECT 12 90 CONECT 13 1 36 CONECT 14 2 37 CONECT 15 16 42 CONECT 16 15 51 CONECT 17 20 50 CONECT 18 19 53 CONECT 19 18 87 CONECT 20 17 89 CONECT 21 22 86 CONECT 22 21 92 CONECT 23 40 46 CONECT 24 41 47 CONECT 25 41 54 CONECT 26 40 55 CONECT 27 43 86 CONECT 28 52 90 CONECT 29 48 93 CONECT 30 49 94 CONECT 31 44 121 CONECT 32 45 122 CONECT 33 88 95 CONECT 34 91 96 CONECT 35 91 123 CONECT 36 3 13 46 CONECT 37 4 14 47 CONECT 38 5 68 124 CONECT 39 6 69 125 CONECT 40 23 26 97 CONECT 41 24 25 98 CONECT 42 15 43 90 CONECT 43 27 42 92 CONECT 44 31 56 99 CONECT 45 32 70 100 CONECT 46 23 36 126 CONECT 47 24 37 127 CONECT 48 29 57 129 CONECT 49 30 58 128 CONECT 50 17 87 88 CONECT 51 16 87 89 CONECT 52 28 92 101 CONECT 53 18 88 130 CONECT 54 25 102 126 CONECT 55 26 103 131 CONECT 56 44 61 104 CONECT 57 48 59 105 CONECT 58 49 62 106 CONECT 59 57 63 107 CONECT 60 64 68 108 CONECT 61 56 77 109 CONECT 62 58 80 110 CONECT 63 59 81 111 CONECT 64 60 79 112 CONECT 65 69 73 113 CONECT 66 71 72 114 CONECT 67 70 78 115 CONECT 68 38 60 132 CONECT 69 39 65 131 CONECT 70 45 67 133 CONECT 71 66 74 134 CONECT 72 66 76 135 CONECT 73 65 82 136 CONECT 74 71 83 137 CONECT 75 84 91 116 CONECT 76 72 117 118 CONECT 77 61 121 134 CONECT 78 67 122 132 CONECT 79 64 124 136 CONECT 80 62 127 128 CONECT 81 63 129 137 CONECT 82 73 125 138 CONECT 83 74 130 135 CONECT 84 75 123 133 CONECT 85 92 119 138 CONECT 86 7 8 21 27 CONECT 87 9 19 50 51 CONECT 88 10 33 50 53 CONECT 89 11 20 51 90 CONECT 90 12 28 42 89 CONECT 91 34 35 75 120 CONECT 92 22 43 52 85 CONECT 93 29 CONECT 94 30 CONECT 95 33 CONECT 96 34 CONECT 97 40 CONECT 98 41 CONECT 99 44 CONECT 100 45 CONECT 101 52 CONECT 102 54 CONECT 103 55 CONECT 104 56 CONECT 105 57 CONECT 106 58 CONECT 107 59 CONECT 108 60 CONECT 109 61 CONECT 110 62 CONECT 111 63 CONECT 112 64 CONECT 113 65 CONECT 114 66 CONECT 115 67 CONECT 116 75 CONECT 117 76 CONECT 118 76 CONECT 119 85 CONECT 120 91 CONECT 121 31 77 CONECT 122 32 78 CONECT 123 35 84 CONECT 124 38 79 CONECT 125 39 82 CONECT 126 46 54 CONECT 127 47 80 CONECT 128 49 80 CONECT 129 48 81 CONECT 130 53 83 CONECT 131 55 69 CONECT 132 68 78 CONECT 133 70 84 CONECT 134 71 77 CONECT 135 72 83 CONECT 136 73 79 CONECT 137 74 81 CONECT 138 82 85 MASTER 0 0 0 0 0 0 0 0 138 0 300 0 END 3D PDB for HMDB0033570 (QS 21)COMPND HMDB0033570 HETATM 1 C1 UNL 1 -0.424 -9.364 1.161 1.00 0.00 C HETATM 2 C2 UNL 1 0.080 -9.009 2.518 1.00 0.00 C HETATM 3 C3 UNL 1 -1.029 -8.321 3.378 1.00 0.00 C HETATM 4 C4 UNL 1 -0.283 -8.085 4.700 1.00 0.00 C HETATM 5 C5 UNL 1 -1.390 -7.039 2.703 1.00 0.00 C HETATM 6 C6 UNL 1 -2.480 -6.208 3.233 1.00 0.00 C HETATM 7 C7 UNL 1 -2.479 -5.629 4.572 1.00 0.00 C HETATM 8 O1 UNL 1 -2.438 -6.628 5.565 1.00 0.00 O HETATM 9 C8 UNL 1 -3.771 -4.836 4.753 1.00 0.00 C HETATM 10 C9 UNL 1 -3.987 -3.755 3.816 1.00 0.00 C HETATM 11 O2 UNL 1 -4.597 -3.882 2.708 1.00 0.00 O HETATM 12 O3 UNL 1 -3.530 -2.465 4.077 1.00 0.00 O HETATM 13 C10 UNL 1 -3.773 -1.401 3.168 1.00 0.00 C HETATM 14 C11 UNL 1 -4.441 -0.294 3.937 1.00 0.00 C HETATM 15 C12 UNL 1 -5.468 -0.856 4.918 1.00 0.00 C HETATM 16 O4 UNL 1 -3.475 0.413 4.630 1.00 0.00 O HETATM 17 C13 UNL 1 -2.779 1.231 3.786 1.00 0.00 C HETATM 18 O5 UNL 1 -1.534 1.596 4.399 1.00 0.00 O HETATM 19 C14 UNL 1 -1.213 2.919 4.470 1.00 0.00 C HETATM 20 O6 UNL 1 -1.964 3.786 3.996 1.00 0.00 O HETATM 21 C15 UNL 1 0.078 3.404 5.141 1.00 0.00 C HETATM 22 C16 UNL 1 -0.312 3.410 6.599 1.00 0.00 C HETATM 23 C17 UNL 1 -0.108 4.653 7.367 1.00 0.00 C HETATM 24 C18 UNL 1 -0.227 5.916 6.602 1.00 0.00 C HETATM 25 C19 UNL 1 -1.565 6.309 6.122 1.00 0.00 C HETATM 26 C20 UNL 1 0.250 7.035 7.551 1.00 0.00 C HETATM 27 C21 UNL 1 0.834 5.800 5.473 1.00 0.00 C HETATM 28 C22 UNL 1 0.323 4.756 4.573 1.00 0.00 C HETATM 29 C23 UNL 1 1.123 4.507 3.319 1.00 0.00 C HETATM 30 C24 UNL 1 0.537 4.741 2.173 1.00 0.00 C HETATM 31 C25 UNL 1 1.249 4.513 0.844 1.00 0.00 C HETATM 32 C26 UNL 1 2.166 3.352 1.139 1.00 0.00 C HETATM 33 C27 UNL 1 2.667 2.548 0.016 1.00 0.00 C HETATM 34 C28 UNL 1 2.429 1.080 0.355 1.00 0.00 C HETATM 35 C29 UNL 1 1.902 2.768 -1.284 1.00 0.00 C HETATM 36 C30 UNL 1 2.670 2.452 -2.516 1.00 0.00 C HETATM 37 C31 UNL 1 3.738 1.404 -2.407 1.00 0.00 C HETATM 38 O7 UNL 1 3.288 0.109 -2.336 1.00 0.00 O HETATM 39 C32 UNL 1 3.573 -0.672 -3.442 1.00 0.00 C HETATM 40 O8 UNL 1 4.297 -1.807 -3.212 1.00 0.00 O HETATM 41 C33 UNL 1 3.804 -2.377 -2.044 1.00 0.00 C HETATM 42 C34 UNL 1 4.597 -3.632 -1.827 1.00 0.00 C HETATM 43 O9 UNL 1 4.374 -4.361 -0.822 1.00 0.00 O HETATM 44 O10 UNL 1 5.593 -4.047 -2.699 1.00 0.00 O HETATM 45 C35 UNL 1 2.336 -2.592 -2.055 1.00 0.00 C HETATM 46 O11 UNL 1 1.785 -1.979 -0.930 1.00 0.00 O HETATM 47 C36 UNL 1 1.627 -2.180 -3.327 1.00 0.00 C HETATM 48 O12 UNL 1 0.353 -1.764 -2.951 1.00 0.00 O HETATM 49 C37 UNL 1 -0.636 -2.653 -3.271 1.00 0.00 C HETATM 50 O13 UNL 1 -1.070 -3.199 -2.029 1.00 0.00 O HETATM 51 C38 UNL 1 -1.669 -4.411 -2.257 1.00 0.00 C HETATM 52 C39 UNL 1 -2.853 -4.254 -3.141 1.00 0.00 C HETATM 53 O14 UNL 1 -2.761 -5.158 -4.210 1.00 0.00 O HETATM 54 C40 UNL 1 -3.105 -2.848 -3.631 1.00 0.00 C HETATM 55 O15 UNL 1 -3.835 -2.107 -2.699 1.00 0.00 O HETATM 56 C41 UNL 1 -1.827 -2.113 -3.982 1.00 0.00 C HETATM 57 O16 UNL 1 -1.704 -2.154 -5.370 1.00 0.00 O HETATM 58 C42 UNL 1 2.287 -1.167 -4.162 1.00 0.00 C HETATM 59 O17 UNL 1 2.706 -1.499 -5.368 1.00 0.00 O HETATM 60 C43 UNL 1 2.682 -0.868 -6.514 1.00 0.00 C HETATM 61 O18 UNL 1 1.807 -1.360 -7.478 1.00 0.00 O HETATM 62 C44 UNL 1 2.239 -2.443 -8.147 1.00 0.00 C HETATM 63 C45 UNL 1 1.313 -2.926 -9.242 1.00 0.00 C HETATM 64 O19 UNL 1 1.072 -2.003 -10.225 1.00 0.00 O HETATM 65 C46 UNL 1 3.631 -2.420 -8.677 1.00 0.00 C HETATM 66 O20 UNL 1 3.653 -1.954 -10.010 1.00 0.00 O HETATM 67 C47 UNL 1 4.650 -1.689 -7.897 1.00 0.00 C HETATM 68 O21 UNL 1 5.537 -1.053 -8.805 1.00 0.00 O HETATM 69 C48 UNL 1 4.050 -0.620 -7.061 1.00 0.00 C HETATM 70 O22 UNL 1 4.068 0.572 -7.846 1.00 0.00 O HETATM 71 C49 UNL 1 4.699 1.850 -1.342 1.00 0.00 C HETATM 72 C50 UNL 1 5.772 2.687 -2.101 1.00 0.00 C HETATM 73 C51 UNL 1 5.513 0.775 -0.753 1.00 0.00 C HETATM 74 O23 UNL 1 6.156 0.086 -1.556 1.00 0.00 O HETATM 75 C52 UNL 1 4.105 2.814 -0.373 1.00 0.00 C HETATM 76 C53 UNL 1 5.005 3.119 0.768 1.00 0.00 C HETATM 77 C54 UNL 1 4.335 2.927 2.129 1.00 0.00 C HETATM 78 C55 UNL 1 3.150 3.849 2.158 1.00 0.00 C HETATM 79 C56 UNL 1 3.685 5.227 1.801 1.00 0.00 C HETATM 80 C57 UNL 1 2.507 3.994 3.519 1.00 0.00 C HETATM 81 C58 UNL 1 3.397 4.950 4.306 1.00 0.00 C HETATM 82 C59 UNL 1 2.443 2.728 4.339 1.00 0.00 C HETATM 83 C60 UNL 1 1.113 2.360 4.849 1.00 0.00 C HETATM 84 O24 UNL 1 1.240 1.560 5.985 1.00 0.00 O HETATM 85 C61 UNL 1 -2.504 0.600 2.403 1.00 0.00 C HETATM 86 O25 UNL 1 -3.588 0.835 1.584 1.00 0.00 O HETATM 87 C62 UNL 1 -3.354 1.540 0.434 1.00 0.00 C HETATM 88 O26 UNL 1 -3.702 0.710 -0.657 1.00 0.00 O HETATM 89 C63 UNL 1 -3.212 1.246 -1.819 1.00 0.00 C HETATM 90 C64 UNL 1 -1.691 1.204 -1.758 1.00 0.00 C HETATM 91 C65 UNL 1 -3.662 2.679 -2.067 1.00 0.00 C HETATM 92 O27 UNL 1 -2.558 3.510 -2.253 1.00 0.00 O HETATM 93 C66 UNL 1 -2.419 3.955 -3.573 1.00 0.00 C HETATM 94 O28 UNL 1 -1.171 3.511 -3.983 1.00 0.00 O HETATM 95 C67 UNL 1 -0.807 3.844 -5.258 1.00 0.00 C HETATM 96 C68 UNL 1 -0.698 5.369 -5.292 1.00 0.00 C HETATM 97 O29 UNL 1 -0.132 5.845 -6.444 1.00 0.00 O HETATM 98 C69 UNL 1 -2.168 5.834 -5.129 1.00 0.00 C HETATM 99 O30 UNL 1 -2.881 5.047 -6.017 1.00 0.00 O HETATM 100 C70 UNL 1 -3.488 5.766 -7.048 1.00 0.00 C HETATM 101 O31 UNL 1 -4.856 5.512 -7.122 1.00 0.00 O HETATM 102 C71 UNL 1 -5.198 6.004 -8.399 1.00 0.00 C HETATM 103 C72 UNL 1 -4.162 5.360 -9.303 1.00 0.00 C HETATM 104 O32 UNL 1 -4.593 4.133 -9.771 1.00 0.00 O HETATM 105 C73 UNL 1 -3.915 6.276 -10.484 1.00 0.00 C HETATM 106 O33 UNL 1 -5.067 6.468 -11.234 1.00 0.00 O HETATM 107 C74 UNL 1 -2.980 5.277 -8.389 1.00 0.00 C HETATM 108 O34 UNL 1 -2.003 6.162 -8.881 1.00 0.00 O HETATM 109 C75 UNL 1 -2.533 5.445 -3.719 1.00 0.00 C HETATM 110 O35 UNL 1 -1.676 6.142 -2.859 1.00 0.00 O HETATM 111 C76 UNL 1 -4.565 3.215 -1.024 1.00 0.00 C HETATM 112 O36 UNL 1 -5.904 3.081 -1.448 1.00 0.00 O HETATM 113 C77 UNL 1 -4.349 2.695 0.357 1.00 0.00 C HETATM 114 O37 UNL 1 -4.109 3.674 1.305 1.00 0.00 O HETATM 115 C78 UNL 1 -2.423 -0.884 2.685 1.00 0.00 C HETATM 116 O38 UNL 1 -2.200 -1.512 1.456 1.00 0.00 O HETATM 117 O39 UNL 1 -0.212 -6.213 2.604 1.00 0.00 O HETATM 118 C79 UNL 1 0.264 -5.850 1.382 1.00 0.00 C HETATM 119 O40 UNL 1 -0.367 -6.235 0.335 1.00 0.00 O HETATM 120 C80 UNL 1 1.468 -5.041 1.131 1.00 0.00 C HETATM 121 C81 UNL 1 2.226 -4.685 2.430 1.00 0.00 C HETATM 122 O41 UNL 1 2.559 -5.852 3.056 1.00 0.00 O HETATM 123 C82 UNL 1 1.490 -3.743 3.279 1.00 0.00 C HETATM 124 C83 UNL 1 2.024 -3.256 4.557 1.00 0.00 C HETATM 125 O42 UNL 1 1.025 -2.366 5.091 1.00 0.00 O HETATM 126 C84 UNL 1 0.453 -2.855 6.240 1.00 0.00 C HETATM 127 O43 UNL 1 -0.910 -2.748 6.173 1.00 0.00 O HETATM 128 C85 UNL 1 -1.407 -2.766 7.453 1.00 0.00 C HETATM 129 C86 UNL 1 -2.721 -2.013 7.572 1.00 0.00 C HETATM 130 O44 UNL 1 -3.206 -2.047 8.869 1.00 0.00 O HETATM 131 C87 UNL 1 -0.412 -2.019 8.318 1.00 0.00 C HETATM 132 O45 UNL 1 -0.210 -2.701 9.496 1.00 0.00 O HETATM 133 C88 UNL 1 0.799 -1.961 7.435 1.00 0.00 C HETATM 134 O46 UNL 1 1.849 -2.549 8.151 1.00 0.00 O HETATM 135 C89 UNL 1 3.286 -2.513 4.656 1.00 0.00 C HETATM 136 C90 UNL 1 3.363 -1.266 3.771 1.00 0.00 C HETATM 137 C91 UNL 1 4.529 -3.176 4.964 1.00 0.00 C HETATM 138 C92 UNL 1 5.126 -4.228 4.109 1.00 0.00 C HETATM 139 H1 UNL 1 -1.497 -9.203 1.038 1.00 0.00 H HETATM 140 H2 UNL 1 0.183 -8.901 0.335 1.00 0.00 H HETATM 141 H3 UNL 1 -0.250 -10.470 1.043 1.00 0.00 H HETATM 142 H4 UNL 1 0.850 -8.191 2.394 1.00 0.00 H HETATM 143 H5 UNL 1 0.518 -9.819 3.097 1.00 0.00 H HETATM 144 H6 UNL 1 -1.876 -8.981 3.506 1.00 0.00 H HETATM 145 H7 UNL 1 -0.782 -8.605 5.513 1.00 0.00 H HETATM 146 H8 UNL 1 0.706 -8.658 4.592 1.00 0.00 H HETATM 147 H9 UNL 1 0.029 -7.055 4.846 1.00 0.00 H HETATM 148 H10 UNL 1 -1.666 -7.285 1.633 1.00 0.00 H HETATM 149 H11 UNL 1 -2.700 -5.359 2.479 1.00 0.00 H HETATM 150 H12 UNL 1 -3.470 -6.800 3.139 1.00 0.00 H HETATM 151 H13 UNL 1 -1.593 -4.985 4.800 1.00 0.00 H HETATM 152 H14 UNL 1 -3.060 -7.356 5.414 1.00 0.00 H HETATM 153 H15 UNL 1 -4.656 -5.530 4.675 1.00 0.00 H HETATM 154 H16 UNL 1 -3.768 -4.518 5.823 1.00 0.00 H HETATM 155 H17 UNL 1 -4.382 -1.747 2.302 1.00 0.00 H HETATM 156 H18 UNL 1 -5.004 0.407 3.305 1.00 0.00 H HETATM 157 H19 UNL 1 -5.438 -0.195 5.808 1.00 0.00 H HETATM 158 H20 UNL 1 -6.455 -0.795 4.467 1.00 0.00 H HETATM 159 H21 UNL 1 -5.179 -1.865 5.254 1.00 0.00 H HETATM 160 H22 UNL 1 -3.379 2.125 3.534 1.00 0.00 H HETATM 161 H23 UNL 1 -1.357 3.026 6.773 1.00 0.00 H HETATM 162 H24 UNL 1 0.314 2.618 7.127 1.00 0.00 H HETATM 163 H25 UNL 1 0.881 4.668 7.887 1.00 0.00 H HETATM 164 H26 UNL 1 -0.858 4.676 8.194 1.00 0.00 H HETATM 165 H27 UNL 1 -2.014 7.065 6.830 1.00 0.00 H HETATM 166 H28 UNL 1 -1.474 6.779 5.113 1.00 0.00 H HETATM 167 H29 UNL 1 -2.309 5.491 6.047 1.00 0.00 H HETATM 168 H30 UNL 1 1.300 7.243 7.348 1.00 0.00 H HETATM 169 H31 UNL 1 -0.390 7.939 7.447 1.00 0.00 H HETATM 170 H32 UNL 1 0.135 6.707 8.605 1.00 0.00 H HETATM 171 H33 UNL 1 0.824 6.775 4.989 1.00 0.00 H HETATM 172 H34 UNL 1 1.738 5.559 6.071 1.00 0.00 H HETATM 173 H35 UNL 1 -0.701 5.154 4.245 1.00 0.00 H HETATM 174 H36 UNL 1 -0.465 5.110 2.132 1.00 0.00 H HETATM 175 H37 UNL 1 0.426 4.115 0.189 1.00 0.00 H HETATM 176 H38 UNL 1 1.680 5.444 0.558 1.00 0.00 H HETATM 177 H39 UNL 1 1.492 2.669 1.767 1.00 0.00 H HETATM 178 H40 UNL 1 3.285 0.442 0.338 1.00 0.00 H HETATM 179 H41 UNL 1 1.613 0.632 -0.247 1.00 0.00 H HETATM 180 H42 UNL 1 2.009 0.988 1.409 1.00 0.00 H HETATM 181 H43 UNL 1 0.976 2.159 -1.311 1.00 0.00 H HETATM 182 H44 UNL 1 1.582 3.825 -1.405 1.00 0.00 H HETATM 183 H45 UNL 1 3.171 3.364 -2.929 1.00 0.00 H HETATM 184 H46 UNL 1 1.970 2.129 -3.324 1.00 0.00 H HETATM 185 H47 UNL 1 4.252 1.455 -3.426 1.00 0.00 H HETATM 186 H48 UNL 1 4.133 -0.019 -4.134 1.00 0.00 H HETATM 187 H49 UNL 1 4.125 -1.708 -1.212 1.00 0.00 H HETATM 188 H50 UNL 1 5.330 -4.449 -3.609 1.00 0.00 H HETATM 189 H51 UNL 1 2.191 -3.695 -1.837 1.00 0.00 H HETATM 190 H52 UNL 1 0.942 -1.505 -1.141 1.00 0.00 H HETATM 191 H53 UNL 1 1.450 -3.162 -3.852 1.00 0.00 H HETATM 192 H54 UNL 1 -0.181 -3.528 -3.794 1.00 0.00 H HETATM 193 H55 UNL 1 -2.040 -4.764 -1.249 1.00 0.00 H HETATM 194 H56 UNL 1 -0.945 -5.191 -2.609 1.00 0.00 H HETATM 195 H57 UNL 1 -3.806 -4.547 -2.606 1.00 0.00 H HETATM 196 H58 UNL 1 -3.653 -5.546 -4.432 1.00 0.00 H HETATM 197 H59 UNL 1 -3.747 -2.926 -4.531 1.00 0.00 H HETATM 198 H60 UNL 1 -4.590 -1.614 -3.064 1.00 0.00 H HETATM 199 H61 UNL 1 -1.978 -1.051 -3.704 1.00 0.00 H HETATM 200 H62 UNL 1 -1.932 -3.046 -5.720 1.00 0.00 H HETATM 201 H63 UNL 1 1.721 -0.191 -4.227 1.00 0.00 H HETATM 202 H64 UNL 1 2.231 0.156 -6.318 1.00 0.00 H HETATM 203 H65 UNL 1 2.234 -3.302 -7.400 1.00 0.00 H HETATM 204 H66 UNL 1 1.792 -3.811 -9.753 1.00 0.00 H HETATM 205 H67 UNL 1 0.348 -3.318 -8.857 1.00 0.00 H HETATM 206 H68 UNL 1 0.801 -2.479 -11.055 1.00 0.00 H HETATM 207 H69 UNL 1 4.043 -3.484 -8.784 1.00 0.00 H HETATM 208 H70 UNL 1 3.684 -2.676 -10.671 1.00 0.00 H HETATM 209 H71 UNL 1 5.341 -2.359 -7.326 1.00 0.00 H HETATM 210 H72 UNL 1 5.637 -1.696 -9.576 1.00 0.00 H HETATM 211 H73 UNL 1 4.822 -0.388 -6.276 1.00 0.00 H HETATM 212 H74 UNL 1 3.677 0.435 -8.724 1.00 0.00 H HETATM 213 H75 UNL 1 5.231 3.304 -2.860 1.00 0.00 H HETATM 214 H76 UNL 1 6.489 2.000 -2.550 1.00 0.00 H HETATM 215 H77 UNL 1 6.218 3.361 -1.354 1.00 0.00 H HETATM 216 H78 UNL 1 5.643 0.488 0.259 1.00 0.00 H HETATM 217 H79 UNL 1 4.013 3.789 -0.958 1.00 0.00 H HETATM 218 H80 UNL 1 5.501 4.120 0.681 1.00 0.00 H HETATM 219 H81 UNL 1 5.900 2.429 0.820 1.00 0.00 H HETATM 220 H82 UNL 1 4.111 1.863 2.175 1.00 0.00 H HETATM 221 H83 UNL 1 5.102 3.154 2.878 1.00 0.00 H HETATM 222 H84 UNL 1 3.651 5.430 0.710 1.00 0.00 H HETATM 223 H85 UNL 1 4.752 5.381 2.057 1.00 0.00 H HETATM 224 H86 UNL 1 3.130 6.059 2.267 1.00 0.00 H HETATM 225 H87 UNL 1 3.600 4.555 5.350 1.00 0.00 H HETATM 226 H88 UNL 1 3.093 5.994 4.263 1.00 0.00 H HETATM 227 H89 UNL 1 4.444 4.942 3.899 1.00 0.00 H HETATM 228 H90 UNL 1 2.816 1.906 3.696 1.00 0.00 H HETATM 229 H91 UNL 1 3.160 2.770 5.183 1.00 0.00 H HETATM 230 H92 UNL 1 0.639 1.636 4.109 1.00 0.00 H HETATM 231 H93 UNL 1 2.192 1.435 6.233 1.00 0.00 H HETATM 232 H94 UNL 1 -1.555 0.954 2.008 1.00 0.00 H HETATM 233 H95 UNL 1 -2.316 1.847 0.311 1.00 0.00 H HETATM 234 H96 UNL 1 -3.490 0.577 -2.653 1.00 0.00 H HETATM 235 H97 UNL 1 -1.238 1.020 -2.769 1.00 0.00 H HETATM 236 H98 UNL 1 -1.380 2.225 -1.438 1.00 0.00 H HETATM 237 H99 UNL 1 -1.313 0.395 -1.101 1.00 0.00 H HETATM 238 HA0 UNL 1 -4.197 2.639 -3.046 1.00 0.00 H HETATM 239 HA1 UNL 1 -3.235 3.527 -4.213 1.00 0.00 H HETATM 240 HA2 UNL 1 0.175 3.363 -5.457 1.00 0.00 H HETATM 241 HA3 UNL 1 -1.563 3.467 -5.952 1.00 0.00 H HETATM 242 HA4 UNL 1 -0.147 5.705 -4.415 1.00 0.00 H HETATM 243 HA5 UNL 1 -0.239 6.814 -6.479 1.00 0.00 H HETATM 244 HA6 UNL 1 -2.220 6.913 -5.337 1.00 0.00 H HETATM 245 HA7 UNL 1 -3.292 6.854 -6.999 1.00 0.00 H HETATM 246 HA8 UNL 1 -5.133 7.094 -8.414 1.00 0.00 H HETATM 247 HA9 UNL 1 -6.231 5.708 -8.670 1.00 0.00 H HETATM 248 HB0 UNL 1 -5.568 4.126 -9.815 1.00 0.00 H HETATM 249 HB1 UNL 1 -3.557 7.279 -10.182 1.00 0.00 H HETATM 250 HB2 UNL 1 -3.139 5.866 -11.163 1.00 0.00 H HETATM 251 HB3 UNL 1 -5.020 6.058 -12.133 1.00 0.00 H HETATM 252 HB4 UNL 1 -2.558 4.249 -8.318 1.00 0.00 H HETATM 253 HB5 UNL 1 -2.212 7.055 -8.524 1.00 0.00 H HETATM 254 HB6 UNL 1 -3.577 5.781 -3.558 1.00 0.00 H HETATM 255 HB7 UNL 1 -2.014 7.088 -2.851 1.00 0.00 H HETATM 256 HB8 UNL 1 -4.405 4.335 -0.999 1.00 0.00 H HETATM 257 HB9 UNL 1 -6.464 3.812 -1.052 1.00 0.00 H HETATM 258 HC0 UNL 1 -5.331 2.224 0.671 1.00 0.00 H HETATM 259 HC1 UNL 1 -3.559 4.419 1.008 1.00 0.00 H HETATM 260 HC2 UNL 1 -1.610 -1.070 3.402 1.00 0.00 H HETATM 261 HC3 UNL 1 -1.500 -0.986 0.994 1.00 0.00 H HETATM 262 HC4 UNL 1 1.113 -4.085 0.670 1.00 0.00 H HETATM 263 HC5 UNL 1 2.125 -5.571 0.439 1.00 0.00 H HETATM 264 HC6 UNL 1 3.154 -4.164 2.010 1.00 0.00 H HETATM 265 HC7 UNL 1 2.800 -6.535 2.356 1.00 0.00 H HETATM 266 HC8 UNL 1 1.084 -2.876 2.647 1.00 0.00 H HETATM 267 HC9 UNL 1 0.500 -4.265 3.544 1.00 0.00 H HETATM 268 HD0 UNL 1 1.984 -4.119 5.289 1.00 0.00 H HETATM 269 HD1 UNL 1 0.845 -3.867 6.484 1.00 0.00 H HETATM 270 HD2 UNL 1 -1.581 -3.778 7.847 1.00 0.00 H HETATM 271 HD3 UNL 1 -3.455 -2.375 6.832 1.00 0.00 H HETATM 272 HD4 UNL 1 -2.583 -0.921 7.329 1.00 0.00 H HETATM 273 HD5 UNL 1 -4.164 -2.289 8.836 1.00 0.00 H HETATM 274 HD6 UNL 1 -0.767 -0.987 8.541 1.00 0.00 H HETATM 275 HD7 UNL 1 -1.077 -2.977 9.873 1.00 0.00 H HETATM 276 HD8 UNL 1 1.010 -0.955 7.077 1.00 0.00 H HETATM 277 HD9 UNL 1 1.510 -3.442 8.453 1.00 0.00 H HETATM 278 HE0 UNL 1 3.137 -1.881 5.723 1.00 0.00 H HETATM 279 HE1 UNL 1 2.510 -0.624 3.985 1.00 0.00 H HETATM 280 HE2 UNL 1 4.289 -0.750 4.059 1.00 0.00 H HETATM 281 HE3 UNL 1 3.471 -1.561 2.703 1.00 0.00 H HETATM 282 HE4 UNL 1 4.506 -3.587 6.059 1.00 0.00 H HETATM 283 HE5 UNL 1 5.382 -2.402 5.108 1.00 0.00 H HETATM 284 HE6 UNL 1 4.680 -5.199 4.394 1.00 0.00 H HETATM 285 HE7 UNL 1 6.216 -4.351 4.454 1.00 0.00 H HETATM 286 HE8 UNL 1 5.116 -4.073 3.040 1.00 0.00 H CONECT 1 2 139 140 141 CONECT 2 3 142 143 CONECT 3 4 5 144 CONECT 4 145 146 147 CONECT 5 6 117 148 CONECT 6 7 149 150 CONECT 7 8 9 151 CONECT 8 152 CONECT 9 10 153 154 CONECT 10 11 11 12 CONECT 12 13 CONECT 13 14 115 155 CONECT 14 15 16 156 CONECT 15 157 158 159 CONECT 16 17 CONECT 17 18 85 160 CONECT 18 19 CONECT 19 20 20 21 CONECT 21 22 28 83 CONECT 22 23 161 162 CONECT 23 24 163 164 CONECT 24 25 26 27 CONECT 25 165 166 167 CONECT 26 168 169 170 CONECT 27 28 171 172 CONECT 28 29 173 CONECT 29 30 30 80 CONECT 30 31 174 CONECT 31 32 175 176 CONECT 32 33 78 177 CONECT 33 34 35 75 CONECT 34 178 179 180 CONECT 35 36 181 182 CONECT 36 37 183 184 CONECT 37 38 71 185 CONECT 38 39 CONECT 39 40 58 186 CONECT 40 41 CONECT 41 42 45 187 CONECT 42 43 43 44 CONECT 44 188 CONECT 45 46 47 189 CONECT 46 190 CONECT 47 48 58 191 CONECT 48 49 CONECT 49 50 56 192 CONECT 50 51 CONECT 51 52 193 194 CONECT 52 53 54 195 CONECT 53 196 CONECT 54 55 56 197 CONECT 55 198 CONECT 56 57 199 CONECT 57 200 CONECT 58 59 201 CONECT 59 60 CONECT 60 61 69 202 CONECT 61 62 CONECT 62 63 65 203 CONECT 63 64 204 205 CONECT 64 206 CONECT 65 66 67 207 CONECT 66 208 CONECT 67 68 69 209 CONECT 68 210 CONECT 69 70 211 CONECT 70 212 CONECT 71 72 73 75 CONECT 72 213 214 215 CONECT 73 74 74 216 CONECT 75 76 217 CONECT 76 77 218 219 CONECT 77 78 220 221 CONECT 78 79 80 CONECT 79 222 223 224 CONECT 80 81 82 CONECT 81 225 226 227 CONECT 82 83 228 229 CONECT 83 84 230 CONECT 84 231 CONECT 85 86 115 232 CONECT 86 87 CONECT 87 88 113 233 CONECT 88 89 CONECT 89 90 91 234 CONECT 90 235 236 237 CONECT 91 92 111 238 CONECT 92 93 CONECT 93 94 109 239 CONECT 94 95 CONECT 95 96 240 241 CONECT 96 97 98 242 CONECT 97 243 CONECT 98 99 109 244 CONECT 99 100 CONECT 100 101 107 245 CONECT 101 102 CONECT 102 103 246 247 CONECT 103 104 105 107 CONECT 104 248 CONECT 105 106 249 250 CONECT 106 251 CONECT 107 108 252 CONECT 108 253 CONECT 109 110 254 CONECT 110 255 CONECT 111 112 113 256 CONECT 112 257 CONECT 113 114 258 CONECT 114 259 CONECT 115 116 260 CONECT 116 261 CONECT 117 118 CONECT 118 119 119 120 CONECT 120 121 262 263 CONECT 121 122 123 264 CONECT 122 265 CONECT 123 124 266 267 CONECT 124 125 135 268 CONECT 125 126 CONECT 126 127 133 269 CONECT 127 128 CONECT 128 129 131 270 CONECT 129 130 271 272 CONECT 130 273 CONECT 131 132 133 274 CONECT 132 275 CONECT 133 134 276 CONECT 134 277 CONECT 135 136 137 278 CONECT 136 279 280 281 CONECT 137 138 282 283 CONECT 138 284 285 286 END SMILES for HMDB0033570 (QS 21)CCC(C)C(CC(O)CC(=O)OC(CC(O)CC(=O)OC1C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3O)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)(CO)C4O)C3O)C(O)C2O)C1O)C(C)CC)OC1OC(CO)C(O)C1O INCHI for HMDB0033570 (QS 21)InChI=1S/C92H148O46/c1-13-36(3)46(126-54(102)25-41(98)24-47(37(4)14-2)127-80-62(110)58(106)49(30-94)128-80)23-40(97)26-55(103)131-69-39(6)125-82(73(65(69)113)136-79-64(112)60(108)68(38(5)124-79)132-78-67(115)70(45(100)32-122-78)133-84-75(116)91(120,34-96)35-123-84)138-85(119)92-22-21-86(7,8)27-43(92)42-15-16-51-87(9)19-18-53(88(10,33-95)50(87)17-20-89(51,11)90(42,12)28-52(92)101)130-83-74(137-81-63(111)59(107)57(105)48(29-93)129-81)71(66(114)72(135-83)76(117)118)134-77-61(109)56(104)44(99)31-121-77/h15,33,36-41,43-53,56-75,77-84,93-94,96-101,104-116,120H,13-14,16-32,34-35H2,1-12H3,(H,117,118) 3D Structure for HMDB0033570 (QS 21) | 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Synonyms |
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Chemical Formula | C92H148O46 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1990.1319 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1988.924177348 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 6-{[8a-({[3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-methyloxan-2-yl}oxy)-5-({5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-3-hydroxy-6-methyloctanoyl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 6-{[8a-({[3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-methyloxan-2-yl}oxy)-5-({5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-3-hydroxy-6-methyloctanoyl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | 141256-04-4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(C)C(CC(O)CC(=O)OC(CC(O)CC(=O)OC1C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3O)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)(CO)C4O)C3O)C(O)C2O)C1O)C(C)CC)OC1OC(CO)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C92H148O46/c1-13-36(3)46(126-54(102)25-41(98)24-47(37(4)14-2)127-80-62(110)58(106)49(30-94)128-80)23-40(97)26-55(103)131-69-39(6)125-82(73(65(69)113)136-79-64(112)60(108)68(38(5)124-79)132-78-67(115)70(45(100)32-122-78)133-84-75(116)91(120,34-96)35-123-84)138-85(119)92-22-21-86(7,8)27-43(92)42-15-16-51-87(9)19-18-53(88(10,33-95)50(87)17-20-89(51,11)90(42,12)28-52(92)101)130-83-74(137-81-63(111)59(107)57(105)48(29-93)129-81)71(66(114)72(135-83)76(117)118)134-77-61(109)56(104)44(99)31-121-77/h15,33,36-41,43-53,56-75,77-84,93-94,96-101,104-116,120H,13-14,16-32,34-35H2,1-12H3,(H,117,118) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DRHZYJAUECRAJM-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
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Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations |
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Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB ID | FDB011640 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00057057 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 72809956 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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