HMDB0011687 RDKit 3D Phenylbutyrylglutamine 41 41 0 0 0 0 0 0 0 0999 V2000 6.5007 -1.3157 0.1434 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1891 -1.4394 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 -1.4562 -1.6287 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 -1.5480 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7390 -1.0771 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5092 0.3602 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 0.4274 -0.6808 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0785 1.0467 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3931 1.5624 1.1469 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 1.1176 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1301 1.8540 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5566 1.9617 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1146 0.5996 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0519 -0.0399 -1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5860 -1.3200 -1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1651 -1.9189 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2239 -1.2674 0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7031 -0.0144 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3389 1.0722 -1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8902 1.4943 -2.2481 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6749 1.3439 -0.8961 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9812 -2.0876 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0534 -0.4415 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2389 -1.0627 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9221 -2.6447 0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9737 -1.3780 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3907 -1.6880 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4804 0.9040 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9184 -0.0112 -1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 1.6299 -1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6791 0.0766 -0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0115 1.3750 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6658 2.8725 0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1080 2.5090 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6793 2.5205 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5869 0.4574 -2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5388 -1.8302 -2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5819 -2.9307 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6824 -1.7598 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7484 0.5055 2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0449 1.5410 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 6 19 1 0 19 20 2 0 19 21 1 0 18 13 1 0 1 22 1 0 1 23 1 0 4 24 1 0 4 25 1 0 5 26 1 0 5 27 1 0 6 28 1 0 7 29 1 0 10 30 1 0 10 31 1 0 11 32 1 0 11 33 1 0 12 34 1 0 12 35 1 0 14 36 1 0 15 37 1 0 16 38 1 0 17 39 1 0 18 40 1 0 21 41 1 0 M END