HMDB0029903 RDKit 3D 3,5-Dicaffeoyl-4-succinoylquinic acid 72 74 0 0 0 0 0 0 0 0999 V2000 -1.5237 -6.4666 -1.5749 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3796 -5.6445 -2.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 -6.0641 -3.7978 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9529 -4.2583 -2.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7711 -4.1151 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3430 -2.7619 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1834 -1.9085 -1.2285 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 -2.3608 0.9579 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3019 -1.0682 1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -0.3415 2.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 -0.2853 1.5393 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6051 0.8936 1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 1.9529 1.3634 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9146 0.9219 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4342 2.0788 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7116 2.2801 -0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5307 1.2275 -0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7688 1.4033 -1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2023 2.6670 -1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4489 2.8714 -2.3593 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3849 3.7285 -1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8153 5.0049 -1.7572 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1625 3.5392 -0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7630 -0.9128 3.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5459 -0.6297 4.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 0.3957 5.1803 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0414 -1.8084 4.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2270 -1.7836 6.2303 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3295 -3.0111 4.3576 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5307 -0.1246 3.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6183 -0.9823 1.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -0.4340 1.1748 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8430 -1.0270 0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0676 -2.1493 1.4083 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8572 -0.3883 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6465 0.7784 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5787 1.4806 -1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2268 2.7130 -1.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0342 3.4499 -2.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2842 2.9242 -3.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0558 3.7109 -3.8493 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6657 1.6947 -2.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9035 1.1885 -2.8706 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7943 0.9813 -1.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9431 -5.3830 -4.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7113 -3.5348 -2.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0071 -4.1009 -2.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0738 -4.8059 -0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 -4.4807 -0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3769 -0.4859 0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3891 0.7156 2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4684 0.0252 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8368 2.9874 0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2455 0.2204 -0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4071 0.5613 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0144 2.0662 -2.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7029 5.1829 -2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5096 4.3906 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9616 -2.0036 3.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5644 -0.4024 4.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4665 1.2816 4.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 -3.4606 4.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4551 0.9597 3.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 -0.2290 3.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9713 -1.9856 2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7843 -0.8930 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6714 1.2329 -0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2430 3.1243 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 4.3946 -3.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9718 3.5150 -4.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5149 1.7095 -3.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1439 0.0377 -1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 2 0 10 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 2 0 27 29 1 0 25 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 40 42 1 0 42 43 1 0 42 44 2 0 31 9 1 0 44 37 1 0 23 16 1 0 3 45 1 0 4 46 1 0 4 47 1 0 5 48 1 0 5 49 1 0 9 50 1 0 10 51 1 0 14 52 1 0 15 53 1 0 17 54 1 0 18 55 1 0 20 56 1 0 22 57 1 0 23 58 1 0 24 59 1 0 24 60 1 0 26 61 1 0 29 62 1 0 30 63 1 0 30 64 1 0 31 65 1 0 35 66 1 0 36 67 1 0 38 68 1 0 39 69 1 0 41 70 1 0 43 71 1 0 44 72 1 0 M END