HMDB0304591 RDKit 3D caffeoyl hexose 126129 0 0 0 0 0 0 0 0999 V2000 14.1961 0.5188 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8349 0.8232 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8086 -0.2486 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2213 -1.5693 0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1898 -2.6517 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0968 -2.7869 -1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0101 -2.6358 -1.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7005 -2.3048 -1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2162 -1.0756 -1.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8998 0.0392 -1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0227 0.1129 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 0.3707 0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1424 1.6897 0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7758 2.1265 -0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9871 3.4756 -0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5907 3.9283 -1.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7074 2.9276 -2.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4676 2.6850 -1.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 3.2809 -0.7270 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5703 1.7435 -2.2515 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3769 1.4516 -1.6034 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8821 1.6954 -2.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0085 0.7616 -2.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0666 -0.1064 -0.9812 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1254 -1.5591 -1.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8384 0.0190 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 0.1111 1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0691 0.1061 1.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1651 -0.5939 1.2158 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2971 0.0722 -0.1372 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5314 -0.3963 -0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7710 -0.2319 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6751 -0.9339 1.3031 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4954 -2.3939 1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4388 -0.3110 1.9193 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5452 -0.6356 3.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0023 -0.2119 3.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7002 -0.4776 2.2545 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8901 -1.2787 2.5465 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6716 -2.6368 3.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8754 -1.4193 1.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4005 -0.0511 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3755 -0.3212 -0.1681 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4814 -1.1861 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9017 0.9497 -0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7513 1.7638 -1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9063 0.6472 -1.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4360 0.0663 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8644 1.3520 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2441 0.5503 -1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6138 -0.4070 0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4760 1.7719 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9141 0.9547 1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5605 -0.2827 -1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8754 0.0716 0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1917 -1.8611 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3026 -1.4467 1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6210 -3.6231 0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2897 -2.3757 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0183 -3.0376 -1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0065 -2.7567 -2.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0003 -3.1276 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5886 -2.4328 -0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1075 -1.0874 -2.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5631 0.8616 -1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6252 -0.7094 0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7383 1.0188 0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9614 -0.3975 0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 0.1258 2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2544 1.7675 1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8498 2.4631 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7540 2.5138 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2146 1.4742 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6876 4.2555 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2021 3.3233 0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0240 4.8663 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5112 4.1411 -2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 2.0038 -2.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4288 3.4332 -3.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3387 2.1347 -0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2605 2.7567 -2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6011 1.7309 -3.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9705 1.3629 -2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1537 0.1623 -3.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6787 -1.5434 -2.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5453 -2.2377 -0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1069 -1.9311 -1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0977 0.2033 1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8792 -0.3354 2.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4024 1.1689 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8746 -1.6544 1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4257 1.1578 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4459 -1.4422 -1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6334 0.2382 -1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6235 -0.6014 -0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8924 0.8602 0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2898 -2.8496 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2806 -2.9060 2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5702 -2.5345 0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6085 0.8043 1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3700 -1.6813 3.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8454 -0.0149 3.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4515 -0.7653 4.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9715 0.8447 3.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0552 0.5402 1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4662 -0.7011 3.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5853 -2.9078 3.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8424 -2.6940 3.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6087 -3.4623 2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7632 -1.9800 1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4953 -1.9108 0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8689 0.4804 1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5413 0.5136 0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8670 -0.8756 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6158 -0.9371 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1445 -2.2459 0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4110 -1.0817 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3992 1.5563 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2133 2.2023 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0196 1.1146 -1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1203 2.5472 -2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8904 1.0695 -1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9517 -0.4347 -2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5700 1.1592 -2.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2673 0.0593 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 -0.7303 -1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 6 24 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 6 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 45 47 1 0 26 48 1 0 48 21 1 0 30 24 1 0 38 33 1 0 35 29 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 0 7 61 1 0 8 62 1 0 8 63 1 0 9 64 1 0 10 65 1 0 11 66 1 0 11 67 1 0 12 68 1 0 12 69 1 0 13 70 1 0 13 71 1 0 14 72 1 0 14 73 1 0 15 74 1 0 15 75 1 0 16 76 1 0 16 77 1 0 17 78 1 0 17 79 1 0 21 80 1 1 22 81 1 0 22 82 1 0 23 83 1 0 23 84 1 0 25 85 1 0 25 86 1 0 25 87 1 0 27 88 1 0 28 89 1 0 28 90 1 0 29 91 1 6 30 92 1 1 31 93 1 0 31 94 1 0 32 95 1 0 32 96 1 0 34 97 1 0 34 98 1 0 34 99 1 0 35100 1 1 36101 1 0 36102 1 0 37103 1 0 37104 1 0 38105 1 6 39106 1 1 40107 1 0 40108 1 0 40109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 43114 1 6 44115 1 0 44116 1 0 44117 1 0 45118 1 0 46119 1 0 46120 1 0 46121 1 0 47122 1 0 47123 1 0 47124 1 0 48125 1 0 48126 1 0 M END