HMDB0003377 RDKit 3D Itaconyl-CoA 96 98 0 0 0 0 0 0 0 0999 V2000 11.1132 -3.8709 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0595 -3.0170 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0619 -2.5355 -2.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8404 -1.0767 -2.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4637 -0.3228 -1.4480 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6399 -0.3998 -3.2619 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5810 1.3887 -3.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1415 1.9966 -1.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8144 1.7123 -1.5126 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2513 0.4886 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8312 -0.5986 -1.2522 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7993 0.4369 -0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4212 -1.0096 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0628 -1.1214 -0.1976 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0011 -0.6085 -0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2028 -0.0242 -2.0569 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5992 -0.7579 -0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6176 -1.5208 0.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9704 0.5563 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8839 1.5168 -1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7423 1.1430 1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5435 0.2374 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0442 1.4445 0.6681 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6354 1.2980 1.2066 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.7914 2.0727 2.5002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6610 2.0550 0.0736 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0822 -0.3141 1.3727 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5777 -0.4814 2.1298 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.8058 0.6738 3.0950 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5619 -1.9582 2.9731 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7944 -0.5607 0.9650 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9777 -1.0898 1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9902 -1.1233 0.3741 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2285 -1.6487 0.8235 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1239 -1.3837 -0.2035 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4922 -1.2278 0.2386 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.5145 -2.0990 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6489 -1.6281 0.6001 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.3698 -0.4265 1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1420 0.5037 1.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5255 0.2702 2.0653 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.5525 1.6376 2.2467 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.2521 1.8870 2.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5411 0.9695 1.3759 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.0292 -0.1886 0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6322 -0.1668 -0.9521 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0635 -0.5216 -2.1743 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4498 0.2490 -0.0570 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5234 0.9738 -0.7594 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3933 2.4932 0.0243 P 0 0 0 0 0 5 0 0 0 0 0 0 -5.3702 3.3714 -0.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9370 3.2319 -0.0381 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0105 2.3011 1.6606 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0560 -2.5959 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9854 -1.8127 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0172 -3.0560 1.6047 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3770 -4.1843 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0707 -4.2502 0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 -3.1356 -2.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1083 -2.7281 -2.4801 H 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 -3.8803 -1.7697 3.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7414 -2.1217 1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3301 -0.4922 2.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6493 -1.7401 -0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0523 -2.2397 -0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3829 -3.0506 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2030 0.2192 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9001 0.1437 3.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8029 2.8021 2.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3690 0.6385 -1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7696 -0.9316 -2.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8218 0.7762 0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9770 3.8191 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7443 2.6194 2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7907 -3.5786 1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 2 0 4 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 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 28 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 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 2 0 43 44 1 0 44 45 2 0 35 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 2 0 50 52 1 0 50 53 1 0 2 54 1 0 54 55 2 0 54 56 1 0 48 33 1 0 45 36 1 0 45 39 1 0 1 57 1 0 1 58 1 0 3 59 1 0 3 60 1 0 7 61 1 0 7 62 1 0 8 63 1 0 8 64 1 0 9 65 1 0 12 66 1 0 12 67 1 0 13 68 1 0 13 69 1 0 14 70 1 0 17 71 1 0 18 72 1 0 20 73 1 0 20 74 1 0 20 75 1 0 21 76 1 0 21 77 1 0 21 78 1 0 22 79 1 0 22 80 1 0 26 81 1 0 30 82 1 0 32 83 1 0 32 84 1 0 33 85 1 6 35 86 1 6 37 87 1 0 41 88 1 0 41 89 1 0 43 90 1 0 46 91 1 6 47 92 1 0 48 93 1 1 52 94 1 0 53 95 1 0 56 96 1 0 M END