HMDB0304079 RDKit 3D 2-methylbutanoyl-CoA 94 96 0 0 0 0 0 0 0 0999 V2000 14.0627 -1.0899 -1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9810 -0.0475 -0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6801 0.2752 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9532 0.8066 1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1865 -0.8585 1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9501 -1.3786 2.1449 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5871 -1.5647 1.1725 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4032 -0.6635 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9578 0.6355 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0276 1.2877 -0.0767 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8067 0.6807 -0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4236 -0.4413 -0.0166 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8624 1.3920 -1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6273 0.5788 -1.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9560 0.3502 -0.3439 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7349 -0.3989 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2476 -0.8642 -1.3127 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0598 -0.6249 1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8343 -0.0428 2.0533 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6932 0.0090 1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 1.4935 0.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1971 -0.3231 2.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3171 -0.5426 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 -1.9171 0.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6537 -2.5304 -0.6969 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.2106 -3.8147 -0.0881 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9241 -2.9440 -2.1716 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.8926 -1.4471 -1.0299 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0568 -1.5510 0.1643 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.9279 -0.3341 1.0518 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8587 -2.9094 1.1405 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.6096 -1.5938 -0.5522 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0753 -0.2855 -0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4369 -0.2547 -1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3587 -0.9522 -0.5581 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3364 -0.0965 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5647 -0.7682 0.1871 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6882 -2.0875 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9791 -2.4024 0.6546 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.7108 -1.2897 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0638 -1.0559 0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0047 -2.0792 0.9794 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.4918 0.2079 0.5102 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.6274 1.2160 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3131 0.9669 0.1010 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8025 -0.2667 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4516 0.9173 -1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0675 2.0957 -0.7997 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9559 1.1528 -1.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4201 1.9292 -0.4393 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6554 3.3098 -0.9916 P 0 0 0 0 0 5 0 0 0 0 0 0 -7.6225 4.4862 -1.0933 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8407 3.0805 -2.4414 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.5016 3.7572 0.1787 O 0 0 0 0 0 1 0 0 0 0 0 0 14.9808 -0.6060 -1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2230 -1.5103 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7982 -1.8983 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3313 0.8915 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1170 -0.4007 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0020 1.1612 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6137 -0.0179 1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6283 1.4172 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4844 1.4141 0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8756 -0.4131 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5140 -1.3309 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4044 0.3696 1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7618 1.3057 1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2534 2.2247 -0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4204 1.6018 -2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6485 2.3682 -0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8569 -0.3586 -2.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9314 1.1520 -2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3471 0.7275 0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9342 -1.6982 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -0.7481 2.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9323 1.8016 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2864 1.9862 1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4838 1.8229 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8092 0.0972 2.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 -1.4324 2.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9109 0.0729 3.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0253 -0.4129 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3084 -0.0352 0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3537 0.2577 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0556 0.1712 0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3310 -0.7012 -2.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9187 0.4386 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8875 -2.8237 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5304 -2.5793 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1785 -2.3438 1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0093 2.2286 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8675 0.4868 -2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5236 2.5419 -1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7888 1.5634 -2.4668 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 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 25 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 29 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 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 42 1 0 41 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 36 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 51 54 1 0 49 34 1 0 46 37 1 0 46 40 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 0 4 61 1 0 4 62 1 0 4 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 9 67 1 0 10 68 1 0 13 69 1 0 13 70 1 0 14 71 1 0 14 72 1 0 15 73 1 0 18 74 1 0 19 75 1 0 21 76 1 0 21 77 1 0 21 78 1 0 22 79 1 0 22 80 1 0 22 81 1 0 23 82 1 0 23 83 1 0 33 84 1 0 33 85 1 0 34 86 1 0 36 87 1 0 38 88 1 0 42 89 1 0 42 90 1 0 44 91 1 0 47 92 1 0 48 93 1 0 49 94 1 0 M CHG 4 27 -1 31 -1 53 -1 54 -1 M END