Mol:BMMCBZ2Oa025
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 57 60 0 0 1 0 0 0 0 0999 V2000 3.9563 -3.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 -4.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -4.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -2.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 -2.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 -3.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3164 -5.0535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2435 -4.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2916 -2.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4255 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4255 -1.0373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.2916 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1576 -1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1576 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9007 -0.3681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4940 0.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4995 0.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0236 -2.5373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.8303 1.1840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.0382 2.1622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.1722 2.6622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4291 1.9930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.4509 2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9518 2.5689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0677 3.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8358 1.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7818 1.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8767 4.2445 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.4645 3.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2889 5.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6857 4.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8037 1.6657 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.5957 0.6876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0116 2.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8255 1.8736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1564 1.1305 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.8995 0.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4132 1.7996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4872 0.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5091 0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8400 -0.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5831 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0968 0.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1708 -0.8910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1927 -0.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5236 -1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5454 -1.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8763 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8981 -1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2290 -2.4967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2509 -2.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5817 -3.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6036 -2.8241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.4799 -1.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8837 0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5891 -0.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 13 2 0 0 0 0 18 17 1 0 0 0 0 17 16 2 0 0 0 0 16 14 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 23 27 1 6 0 0 0 22 23 1 0 0 0 0 20 27 1 6 0 0 0 22 21 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 24 28 1 0 0 0 0 20 18 1 0 0 0 0 28 33 1 0 0 0 0 33 35 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 40 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 40 41 1 0 0 0 0 37 36 1 0 0 0 0 41 42 1 0 0 0 0 42 45 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 45 46 1 0 0 0 0 45 55 1 1 0 0 0 46 56 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 57 2 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 21 25 1 1 0 0 0 22 26 1 1 0 0 0 30 29 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 26 29 1 0 0 0 0 6 1 2 0 0 0 0 6 5 1 0 0 0 0 5 4 2 0 0 0 0 4 3 1 0 0 0 0 3 2 2 0 0 0 0 2 1 1 0 0 0 0 7 9 2 0 0 0 0 7 54 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 S SKP 7 ID BMMCBZ2Oa025 NAME Anthranilyl-CoA FORMULA C28H41N8O17P3S EXACTMASS 886.1523 AVERAGEMASS 886.6561 SMILES C(C(=O)NCCSC(=O)c(c4)c(N)ccc4)CNC(=O)[C@@H](C(C)(C)COP(OP(OC[C@H]([C@@H](OP(O)(O)=O)1)O[C@@H](n(c23)cnc2c(ncn3)N)[C@@H]1O)(O)=O)(O)=O)O KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C02247 M END