HMDB0029250 RDKit 3D Pigment A aglycone 52 56 0 0 0 0 0 0 0 0999 V2000 5.9198 2.7317 1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1852 1.4522 0.6954 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1891 0.5579 0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8683 0.8664 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8404 -0.0200 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4697 0.4238 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2251 1.6299 0.7015 O 0 0 0 0 0 3 0 0 0 0 0 0 0.0541 2.1284 0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1073 3.3913 1.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3669 3.9140 1.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 5.1849 2.1549 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4912 3.1801 1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3491 1.9067 0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 1.4200 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 0.1583 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3918 -0.3362 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5232 -1.5908 -0.6604 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1106 -0.5836 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3394 -0.1298 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5451 -0.8785 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7999 -0.3097 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9756 -0.9633 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9172 -2.2220 -1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1174 -2.8668 -1.3176 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7128 -2.8427 -1.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5391 -2.1378 -0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4715 1.1476 0.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2519 -1.2221 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6055 -1.5226 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9789 -2.7741 -1.0925 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0059 -3.7001 -1.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6011 -0.6520 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9422 -0.9860 -0.3156 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0357 2.7792 1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8493 3.0218 1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8903 3.4483 0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5631 1.8354 0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7345 4.0004 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6038 6.0106 1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4779 3.5916 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2187 -2.1885 -0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0132 -1.5745 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7979 0.6936 0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9009 -0.4464 -0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5310 -3.4307 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6803 -3.8404 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5950 -2.6452 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5467 -1.9435 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5377 -4.5907 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4135 -3.9776 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3515 -3.2146 -2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2204 -1.8842 -0.6879 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 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 19 27 1 0 5 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 29 32 2 0 32 33 1 0 32 3 1 0 16 6 1 0 26 20 1 0 14 8 1 0 27 13 1 0 1 34 1 0 1 35 1 0 1 36 1 0 4 37 1 0 9 38 1 0 11 39 1 0 12 40 1 0 17 41 1 0 18 42 1 0 21 43 1 0 22 44 1 0 24 45 1 0 25 46 1 0 26 47 1 0 28 48 1 0 31 49 1 0 31 50 1 0 31 51 1 0 33 52 1 0 M CHG 1 7 1 M END