HMDB0006805 RDKit 3D Beta-Alanyl-CoA 94 96 0 0 0 0 0 0 0 0999 V2000 3.4152 3.8292 1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 2.3007 1.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9585 1.7341 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6713 2.1418 1.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 0.8667 1.3329 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4937 0.8147 1.1771 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.0357 1.1513 2.5732 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0804 1.9829 0.1348 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0682 -0.7053 0.7860 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7085 -0.8177 -0.7518 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.3889 -2.2213 -1.2722 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0027 0.2819 -1.7978 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4007 -0.7047 -0.7705 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7852 -0.5741 -2.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2291 -0.4602 -2.3566 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0156 -1.5333 -1.9509 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3325 -1.1335 -2.1265 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1511 -1.5345 -0.9985 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7868 -2.2879 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 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2.9991 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 -1.9822 3.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0723 -2.5702 3.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8442 -2.2655 1.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.5532 1.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1410 -2.7385 1.6548 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9995 -2.5498 0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5180 -3.0776 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0260 -2.4037 -1.4221 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1082 -0.7280 -1.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0948 -0.1968 -2.4405 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3512 0.0632 -1.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1329 1.4240 -2.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1369 2.2196 -1.9795 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1024 4.2734 2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7427 4.2358 0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4521 4.0207 1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4779 0.7870 0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7393 2.4297 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3299 1.4764 -0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1037 2.7894 2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4194 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39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 1 0 30 15 1 0 27 18 1 0 27 21 1 0 1 54 1 0 1 55 1 0 1 56 1 0 3 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 8 62 1 0 12 63 1 0 14 64 1 0 14 65 1 0 15 66 1 6 17 67 1 6 19 68 1 0 23 69 1 0 23 70 1 0 25 71 1 0 28 72 1 1 29 73 1 0 30 74 1 1 34 75 1 0 35 76 1 0 36 77 1 0 37 78 1 0 40 79 1 0 41 80 1 0 41 81 1 0 42 82 1 0 42 83 1 0 45 84 1 0 46 85 1 0 46 86 1 0 47 87 1 0 47 88 1 0 51 89 1 0 51 90 1 0 52 91 1 0 52 92 1 0 53 93 1 0 53 94 1 0 M END