HMDB0240551 RDKit 3D Pelargonidin 3-glucoside 52 55 0 0 0 0 0 0 0 0999 V2000 4.0749 3.2251 0.7131 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8779 2.5048 0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0636 1.2346 1.5877 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9800 0.4542 1.7419 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5589 -0.4097 0.7934 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3592 -0.0371 0.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8864 -0.5570 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1425 -1.7434 0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4107 -2.2665 0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7131 -3.4271 1.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7922 -4.1570 2.2015 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0120 -3.9118 1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9914 -3.2406 0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3005 -3.7421 0.7096 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6675 -2.0744 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3836 -1.5569 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0871 -0.4572 -0.4474 O 0 0 0 0 0 3 0 0 0 0 0 0 -1.8834 0.1088 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7152 1.3603 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8469 1.8887 -1.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8018 3.0645 -2.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6225 3.7615 -2.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5821 4.9510 -3.3905 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 3.2713 -2.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5773 2.0877 -1.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -0.7212 -0.1982 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4442 -1.9584 -0.8224 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9452 -0.8505 0.5540 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9269 -1.3813 -0.2445 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2974 0.5263 1.0944 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2328 0.4623 2.1036 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5314 3.1215 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5567 2.3218 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0901 3.1600 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 1.6052 2.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 -1.3951 1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3504 -2.2716 1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8419 -3.9375 2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2838 -4.8411 1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9244 -3.4364 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4291 -1.5320 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8017 1.3879 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6676 3.4797 -3.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4116 5.3078 -3.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4423 3.8024 -2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 1.7462 -0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7507 0.0767 -0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7822 -1.8575 -1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 -1.4809 1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9194 -2.3773 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7248 1.1126 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 -0.4010 2.1857 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 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 5 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 30 3 1 0 18 7 1 0 25 19 1 0 16 9 1 0 1 32 1 0 2 33 1 0 2 34 1 0 3 35 1 1 5 36 1 1 8 37 1 0 11 38 1 0 12 39 1 0 14 40 1 0 15 41 1 0 20 42 1 0 21 43 1 0 23 44 1 0 24 45 1 0 25 46 1 0 26 47 1 6 27 48 1 0 28 49 1 1 29 50 1 0 30 51 1 6 31 52 1 0 M CHG 1 17 1 M END