HMDB0034307 RDKit 3D b-Chlorogenin 3-[4-(2-((3-glucosyl)glucosyl-3-xylosyl)-glucosyl)-galactoside] 176186 0 0 0 0 0 0 0 0999 V2000 14.8480 3.3856 -2.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5731 2.3587 -1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6548 2.9583 -0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2624 1.8340 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5897 0.7694 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5457 0.2156 -1.3008 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9350 1.1248 -2.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5012 1.2777 -1.1898 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5117 1.2851 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0916 1.2764 -0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3862 0.4379 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5362 -0.5768 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7544 0.1187 -1.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2624 0.0679 -1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6536 1.2010 -1.7953 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8870 -0.1113 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4580 0.0857 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5718 -1.0835 0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 -1.1106 -0.4009 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3212 -0.9077 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5069 -2.0384 -0.0891 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7165 -1.6628 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4663 -2.8436 1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6187 -2.4302 1.6829 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5439 -0.7972 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6371 -1.3394 -0.9548 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6931 -0.4407 -0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9043 0.0616 -2.2545 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2880 -0.9968 -3.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1944 -0.6208 -4.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8533 -0.2820 -4.7612 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6953 -1.3932 -2.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4836 -0.2470 -2.5757 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6235 -1.9875 -1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8861 -3.1434 -1.2651 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5677 -4.2756 -0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6539 -5.1700 -1.9414 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5761 -6.1526 -1.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0039 -7.0350 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6414 -8.2694 -1.0936 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8132 -6.4293 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6014 -7.0729 1.3197 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9589 -4.9374 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7429 -4.7327 1.4762 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9739 -0.9585 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8885 0.1008 -0.3043 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3136 0.2223 1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6466 -0.0009 1.1571 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3398 0.4868 2.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8000 0.8088 1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3956 1.3022 3.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7160 1.6006 2.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6352 2.4631 3.5674 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7634 2.4286 2.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4817 3.1349 1.2155 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3580 4.5043 1.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7846 4.9840 0.1767 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7182 4.7541 -0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0138 4.5875 -2.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1405 3.5159 -2.1142 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6352 5.9549 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8443 5.7000 -1.4794 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8805 6.3339 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1388 6.8460 0.8372 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7228 5.1132 1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7643 4.2467 1.2682 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7683 1.5161 1.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7121 1.2220 2.4404 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5809 -0.3144 -1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3186 -1.3356 -2.3351 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3475 0.1978 -0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8055 1.1395 0.2025 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1789 -2.4152 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5984 -2.5795 0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4291 -1.3503 0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3067 -1.1617 2.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8550 -1.5515 0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6635 -1.7192 1.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1101 -1.7298 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5128 -0.2860 1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5819 0.3805 2.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5890 -0.1910 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9883 -0.3274 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4850 -0.3060 1.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3347 3.1799 -3.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9449 3.5267 -2.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4943 4.4118 -2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5310 2.0807 -1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2249 3.7156 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7274 3.3309 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2199 1.4201 0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6525 2.2969 1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1194 1.3994 -2.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7267 0.6296 -2.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7343 1.9659 0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7298 2.3272 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0376 0.8788 -1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7802 1.0613 0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3143 -1.1796 -0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9758 -0.2318 -2.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0160 1.2093 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8743 -0.8057 -1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8744 2.0196 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4518 0.7336 0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 0.6844 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 0.7613 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9242 -0.9000 1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3347 -0.7330 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4018 -1.0745 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8938 -3.4657 1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7865 -3.5394 0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4666 -1.6570 2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8164 0.1919 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3897 0.4662 -0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6491 -1.8971 -2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8784 0.1847 -4.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3930 -1.5630 -5.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3667 -1.0569 -5.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1234 -2.1516 -3.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0068 0.5543 -2.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6776 -2.0938 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6164 -3.9829 -0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6787 -6.7587 -2.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5559 -5.7278 -1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8196 -7.1557 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4528 -8.6652 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9108 -6.5831 -0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2546 -7.9986 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9382 -4.5574 0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3744 -5.1557 2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7983 -1.4322 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7979 -0.6164 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4498 -0.3704 2.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8858 1.5175 1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2817 -0.1714 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1545 0.7536 3.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1095 1.1890 3.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8291 2.1864 4.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2431 3.1231 2.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7244 4.7829 2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3214 3.8520 -0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7413 4.4249 -2.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4319 5.4982 -2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5517 2.8141 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0631 6.7745 -1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9281 4.7024 -1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0832 7.0503 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1921 7.7273 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8723 5.5156 2.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5849 4.4908 1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2572 2.1120 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0541 1.9476 2.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 0.5265 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5621 -1.0425 -3.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3120 0.6638 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3220 2.0023 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5760 -3.1605 0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -2.7769 1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6765 -2.8846 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0352 -3.4047 1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5806 -0.1391 2.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1955 -1.2261 2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7512 -1.9713 2.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9213 -2.6031 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4570 -0.9069 2.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4828 -2.7286 2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2340 -2.3494 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7105 -2.1754 2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8175 -0.3213 3.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5723 0.7707 2.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2418 1.2735 2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3048 -0.7551 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3456 -1.3198 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5465 0.6567 2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9112 -1.0728 2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5407 -0.7110 1.8181 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 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 29 32 1 0 32 33 1 0 32 34 1 0 34 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 41 43 1 0 43 44 1 0 34 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 49 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 58 61 1 0 61 62 1 0 61 63 1 0 63 64 1 0 63 65 1 0 65 66 1 0 54 67 1 0 67 68 1 0 25 69 1 0 69 70 1 0 69 71 1 0 71 72 1 0 18 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 75 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 80 82 1 0 82 83 1 0 83 84 1 0 7 2 1 0 82 9 1 0 83 5 1 0 80 11 1 0 77 12 1 0 75 16 1 0 71 20 1 0 45 27 1 0 67 47 1 0 43 36 1 0 65 56 1 0 1 85 1 0 1 86 1 0 1 87 1 0 2 88 1 0 3 89 1 0 3 90 1 0 4 91 1 0 4 92 1 0 7 93 1 0 7 94 1 0 9 95 1 0 10 96 1 0 10 97 1 0 11 98 1 0 12 99 1 0 13100 1 0 13101 1 0 14102 1 0 15103 1 0 16104 1 0 17105 1 0 17106 1 0 18107 1 0 20108 1 0 22109 1 0 23110 1 0 23111 1 0 24112 1 0 25113 1 0 27114 1 0 29115 1 0 30116 1 0 30117 1 0 31118 1 0 32119 1 0 33120 1 0 34121 1 0 36122 1 0 38123 1 0 38124 1 0 39125 1 0 40126 1 0 41127 1 0 42128 1 0 43129 1 0 44130 1 0 45131 1 0 47132 1 0 49133 1 0 50134 1 0 50135 1 0 51136 1 0 52137 1 0 53138 1 0 54139 1 0 56140 1 0 58141 1 0 59142 1 0 59143 1 0 60144 1 0 61145 1 0 62146 1 0 63147 1 0 64148 1 0 65149 1 0 66150 1 0 67151 1 0 68152 1 0 69153 1 0 70154 1 0 71155 1 0 72156 1 0 73157 1 0 73158 1 0 74159 1 0 74160 1 0 76161 1 0 76162 1 0 76163 1 0 77164 1 0 78165 1 0 78166 1 0 79167 1 0 79168 1 0 81169 1 0 81170 1 0 81171 1 0 82172 1 0 83173 1 0 84174 1 0 84175 1 0 84176 1 0 M END