Mol:BMMCBZ2Oa021
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 63 66 0 0 1 0 0 0 0 0999 V2000 3.9563 -1.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 -2.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -0.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 -0.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 -1.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 -3.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7970 -4.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4661 -5.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1571 -6.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2435 -2.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -3.5898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1789 -6.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8262 -7.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2916 -0.4046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4255 0.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4255 1.0954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.2916 1.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1576 1.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1576 0.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9007 1.7645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4940 2.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4995 2.5735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0236 -0.4046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.8303 3.3167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.0382 4.2948 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.1722 4.7948 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4291 4.1257 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.4509 4.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9518 4.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0677 5.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8358 3.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7818 3.5905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8767 6.3771 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.4645 5.5681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2889 7.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6857 6.9649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8037 3.7984 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.5957 2.8202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0116 4.7765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8255 4.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1564 3.2631 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.8995 2.5940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4132 3.9323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4872 2.5200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5091 2.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8400 1.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5831 1.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0968 2.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1708 1.2416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1927 1.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5236 0.7064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5454 0.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8763 0.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8981 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2290 -0.3641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2509 -0.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5817 -0.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6036 -0.6914 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.4799 0.2906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8837 2.4006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5891 1.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 19 2 0 0 0 0 24 23 1 0 0 0 0 23 22 2 0 0 0 0 22 20 1 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 29 33 1 6 0 0 0 28 29 1 0 0 0 0 26 33 1 6 0 0 0 28 27 1 0 0 0 0 26 27 1 0 0 0 0 29 30 1 0 0 0 0 30 34 1 0 0 0 0 26 24 1 0 0 0 0 34 39 1 0 0 0 0 39 41 1 0 0 0 0 39 40 2 0 0 0 0 39 42 1 0 0 0 0 46 43 1 0 0 0 0 43 45 2 0 0 0 0 43 44 1 0 0 0 0 46 47 1 0 0 0 0 43 42 1 0 0 0 0 47 48 1 0 0 0 0 48 51 1 0 0 0 0 48 50 1 0 0 0 0 48 49 1 0 0 0 0 51 52 1 0 0 0 0 51 61 1 1 0 0 0 52 62 2 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 63 2 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 27 31 1 1 0 0 0 28 32 1 1 0 0 0 36 35 1 0 0 0 0 35 38 1 0 0 0 0 35 37 2 0 0 0 0 32 35 1 0 0 0 0 6 5 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 7 12 2 0 0 0 0 1 7 1 0 0 0 0 7 60 1 0 0 0 0 9 10 1 0 0 0 0 11 15 1 0 0 0 0 11 14 2 0 0 0 0 10 11 1 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 2 8 1 0 0 0 0 S SKP 7 ID BMMCBZ2Oa021 NAME 2-Succinyl-benzoyl-CoA FORMULA C32H44N7O20P3S EXACTMASS 971.1574 AVERAGEMASS 971.7142 SMILES C(OP(OP(O)(=O)OC[C@@H](O2)[C@@H](OP(O)(O)=O)[C@H]([C@@H]2n(c34)cnc3c(ncn4)N)O)(O)=O)C(C)(C)[C@H](C(=O)NCCC(NCCSC(c(c1C(=O)CCC(O)=O)cccc1)=O)=O)O KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C03160 M END