HMDB0059741 RDKit 3D xanthurenic acid 8-O-sulfate 26 27 0 0 0 0 0 0 0 0999 V2000 -3.5216 2.1360 1.6393 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3511 2.0305 1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 3.1109 1.3133 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8734 0.7723 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7189 -0.3137 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2749 -1.4807 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9737 -2.5158 -0.1437 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9647 -1.5455 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 -2.7139 -1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8430 -2.7600 -1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6498 -1.6481 -1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -0.4871 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 0.6551 -0.6501 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8705 1.1381 0.6142 S 0 0 0 0 0 6 0 0 0 0 0 0 4.2101 0.4876 0.7061 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1416 0.9250 1.9124 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1585 2.8116 0.5067 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1375 -0.4491 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6163 0.6832 0.1903 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5405 3.9403 0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7389 -0.2664 0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1422 -3.5650 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 -3.6883 -1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6798 -1.6639 -1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8994 2.8893 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0153 1.5176 0.2719 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 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 12 18 2 0 18 19 1 0 19 4 1 0 18 8 1 0 3 20 1 0 5 21 1 0 9 22 1 0 10 23 1 0 11 24 1 0 17 25 1 0 19 26 1 0 M END