HMDB03329.mol Mrv0541 02231219412D 61 65 0 0 0 0 999 V2000 -1.8229 1.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6240 1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7873 1.1209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4408 1.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 2.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 2.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1885 1.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1885 0.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9526 0.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 1.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0031 1.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1354 -0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6075 -1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7761 -1.2228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4268 -1.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 -2.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7920 -2.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4613 -2.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 -1.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 -0.7967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9598 -0.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4626 -1.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9985 -1.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1449 0.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2868 1.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5566 -2.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2871 -1.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 3.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7066 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5243 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9386 -0.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9349 0.9963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3073 2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1236 2.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6355 1.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4278 3.3913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6710 -3.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4356 -3.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4356 -4.2860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0861 -2.9507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 -3.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3395 -3.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3815 -3.3085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3395 -4.5421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2988 -2.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1144 -2.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 -2.0733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4149 -3.4860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7058 -0.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5246 -0.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9386 0.3340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9355 -1.0949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5897 2.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7097 3.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0628 3.5615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4766 3.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 3.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 4.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3675 4.8714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 4.8714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0210 -4.8714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 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 5 1 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 7 1 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 13 1 0 0 0 0 15 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 19 2 0 0 0 0 21 24 1 0 0 0 0 2 24 2 0 0 0 0 11 33 1 0 0 0 0 10 25 1 0 0 0 0 25 29 1 0 0 0 0 17 26 1 0 0 0 0 16 41 1 0 0 0 0 26 37 1 0 0 0 0 23 45 1 0 0 0 0 22 27 1 0 0 0 0 27 49 1 0 0 0 0 5 28 1 0 0 0 0 1 53 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 2 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 2 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 2 0 0 0 0 39 61 1 0 0 0 0 M END > FDB023143 > foodb > OOC(=O)CCC1=C(CC(O)=O)\C2=C\C3=C(CC(O)=O)C(CCC(O)=O)=C(N3)\C=C3/N=C(/C=C4\N\C(=C/C1=N2)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O > InChI=1S/C40H38N4O17/c45-33(46)5-1-17-21(9-36(51)52)29-14-27-18(2-6-34(47)48)22(10-37(53)54)30(43-27)15-28-19(3-7-35(49)50)23(11-38(55)56)31(44-28)16-32-24(12-39(57)58)20(4-8-40(59)61-60)26(42-32)13-25(17)41-29/h13-16,41,44,60H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- > LSLPFWLVSBAOHZ-UJJXFSCMSA-N > C40H38N4O17 > 846.7463 > 846.22319581 > 18 > 85.8191929050217 > 0 > 10 > 0 > 0 > 3-[10-(2-carbonoperoxoylethyl)-14,19-bis(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid > 0.56 > 3.431376459666666 > -4.33 > 1 > 5 > -7 > 3.5412336796159205 > 3.156583584515822 > -6.008111228251555 > 364.99 > 202.9584000000003 > 21 > 0 > 3.96e-02 g/l > 3-[10-(2-carbonoperoxoylethyl)-14,19-bis(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid > 0 > FDB023143 > Peroxyacetic acid uroporphyrin III $$$$