Mol:BMMCBZ3Sa008
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 58 61 0 0 1 0 0 0 0 0999 V2000 4.9344 -3.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 -4.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 -4.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 -3.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 -2.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2653 -2.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9126 -3.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2216 -4.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2946 -5.0535 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 23.2697 -2.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4037 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4037 -1.0373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2697 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1357 -1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1357 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8789 -0.3681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4721 0.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4776 0.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0018 -2.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.8085 1.1840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.0164 2.1622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.1504 2.6622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.4072 1.9930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4291 2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9299 2.5689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0458 3.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8140 1.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7599 1.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8549 4.2445 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.4426 3.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2671 5.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6639 4.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7818 1.6657 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.5739 0.6876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9897 2.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8037 1.8736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1345 1.1305 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.8777 0.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3914 1.7996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4654 0.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4872 0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8181 -0.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5613 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0750 0.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1490 -0.8910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1708 -0.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5017 -1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5236 -1.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8544 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8763 -1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2071 -2.4967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2290 -2.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5599 -3.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5817 -2.8241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.4580 -1.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8618 0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5673 -0.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 10 1 0 0 0 0 2 1 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 6 5 2 0 0 0 0 7 8 2 0 0 0 0 5 4 1 0 0 0 0 7 55 1 0 0 0 0 4 3 2 0 0 0 0 2 9 1 0 0 0 0 3 2 1 0 0 0 0 16 15 1 0 0 0 0 34 36 1 0 0 0 0 37 38 1 0 0 0 0 34 35 2 0 0 0 0 38 40 2 0 0 0 0 34 37 1 0 0 0 0 38 39 1 0 0 0 0 22 26 1 1 0 0 0 38 41 1 0 0 0 0 23 27 1 1 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 30 31 1 0 0 0 0 43 46 1 0 0 0 0 30 33 1 0 0 0 0 46 47 1 0 0 0 0 27 30 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 21 19 1 0 0 0 0 49 50 1 0 0 0 0 24 28 1 6 0 0 0 50 51 1 0 0 0 0 23 24 1 0 0 0 0 51 52 1 0 0 0 0 19 14 1 0 0 0 0 52 53 1 0 0 0 0 15 17 1 0 0 0 0 53 54 1 0 0 0 0 17 18 2 0 0 0 0 54 55 1 0 0 0 0 18 19 1 0 0 0 0 43 45 1 0 0 0 0 21 28 1 6 0 0 0 43 44 1 0 0 0 0 23 22 1 0 0 0 0 46 56 1 1 0 0 0 21 22 1 0 0 0 0 47 57 2 0 0 0 0 24 25 1 0 0 0 0 51 58 2 0 0 0 0 25 29 1 0 0 0 0 29 34 1 0 0 0 0 15 14 2 0 0 0 0 14 13 1 0 0 0 0 13 12 2 0 0 0 0 12 11 1 0 0 0 0 11 16 2 0 0 0 0 16 20 1 0 0 0 0 30 32 2 0 0 0 0 S SKP 7 ID BMMCBZ3Sa008 NAME 3- [(3-Ethoxybenzoyl) amino] -N- (oxolan-2-ylmethyl) benzamide CAS_RN 150693-18-8 FORMULA C28H38Cl2N7O17P3S EXACTMASS 939.0634 AVERAGEMASS 940.5309 SMILES c(c1Cl)cc(C(SCCNC(CCNC(=O)[C@@H](C(C)(C)COP(OP(OC[C@H]([C@@H](OP(O)(O)=O)2)O[C@@H](n(c34)cnc3c(ncn4)N)[C@@H]2O)(O)=O)(O)=O)O)=O)=O)c(Cl)c1 KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C06671 M END