HMDB0059988 RDKit 3D 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide 50 52 0 0 0 0 0 0 0 0999 V2000 -0.1441 -1.7370 -2.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5272 -1.0365 -1.2474 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4301 -0.7210 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7488 -1.1123 -0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -0.8635 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1615 -1.3075 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8860 -0.3006 -0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9474 1.0564 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2188 0.9046 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0912 0.1967 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3424 0.3901 -0.2669 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2699 -0.6779 -0.8289 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4264 -0.1777 1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1463 0.2219 1.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1002 -0.0443 0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1420 0.3791 1.1665 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3299 0.2914 0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9654 1.6864 0.2964 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0411 2.5763 -0.2004 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0444 1.4843 -0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0611 0.8845 0.1759 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3357 0.9484 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3777 0.4648 -0.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4055 1.5519 -1.7724 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6199 -0.5362 0.4723 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6375 -1.2685 1.0546 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3962 -0.4360 1.3660 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9498 -1.6556 1.8107 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6383 -1.1947 -2.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 -2.6931 -2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0052 -2.0346 -3.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9593 -1.6494 -1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6496 -1.3626 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1977 -2.3306 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4885 -0.2545 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0848 1.3403 0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1550 1.7945 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6014 1.8755 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9668 0.2192 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1546 0.0651 2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8861 0.7589 2.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3591 -0.2213 -0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3819 1.9936 1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0601 3.4063 0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1099 1.4129 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3709 2.5606 -1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3093 -1.0798 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2369 -1.5822 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6476 0.2239 2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1926 -2.4103 1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 5 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 21 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 15 3 1 0 27 17 1 0 12 7 1 0 1 29 1 0 1 30 1 0 1 31 1 0 4 32 1 0 6 33 1 0 6 34 1 0 7 35 1 0 8 36 1 0 8 37 1 0 9 38 1 0 9 39 1 0 13 40 1 0 14 41 1 0 17 42 1 0 18 43 1 1 19 44 1 0 21 45 1 1 24 46 1 0 25 47 1 6 26 48 1 0 27 49 1 1 28 50 1 0 M END