1.mol Mrv0541 02231218482D 60 64 0 0 0 0 999 V2000 0.9018 2.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0305 2.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3324 1.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3995 1.4535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 2.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3117 0.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4307 0.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8850 -0.0055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3940 -0.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1191 1.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0760 -2.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8563 -2.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1826 -2.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3773 -1.4415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3629 -1.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0925 -1.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5522 0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5593 -0.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5805 -0.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 0.0414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5682 0.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2913 1.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3177 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3335 -3.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5735 -3.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5178 3.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 3.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0567 4.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5441 5.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 5.8117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3642 4.9674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1851 4.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 5.0640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 4.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2213 0.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9737 0.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 1.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3953 0.7832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5596 1.9422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2358 -0.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9829 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6594 -1.0322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2524 -4.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7499 -5.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0536 0.2618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 -4.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4666 -5.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1224 -5.8117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5663 -4.4790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 -4.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9736 -0.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7259 -0.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8086 0.1703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3953 -1.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9846 0.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9078 1.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5808 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5039 3.0714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3305 1.9059 0.0000 O 0 0 0 0 0 0 0 0 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 1 5 1 0 0 0 0 5 11 2 0 0 0 0 3 23 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 2 0 0 0 0 10 17 1 0 0 0 0 8 11 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 16 24 1 0 0 0 0 14 17 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 20 24 2 0 0 0 0 13 25 1 0 0 0 0 12 26 1 0 0 0 0 2 27 1 0 0 0 0 1 28 1 0 0 0 0 28 29 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 27 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 18 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 19 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 26 44 1 0 0 0 0 44 45 2 0 0 0 0 42 46 2 0 0 0 0 25 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 44 50 1 0 0 0 0 48 51 1 0 0 0 0 6 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 7 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 M END > FDB022302 > foodb > OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CC(O)=O)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CC(O)=O)=C4CCC(O)=O)/C(CCC(O)=O)=C3CC(O)=O > InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)23(11-39(57)58)31(43-27)16-32-24(12-40(59)60)20(4-8-36(51)52)28(44-32)15-30-22(10-38(55)56)18(2-6-34(47)48)26(42-30)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- > AJLMJIKELQBUTG-UJJXFSCMSA-N > C40H38N4O16 > 830.7469 > 830.228281188 > 18 > 84.94664041553187 > 0 > 10 > 0 > 0 > 3-[10,15,19-tris(2-carboxyethyl)-5,9,14,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid > 0.75 > 3.512340196666666 > -4.36 > 1 > 5 > -8 > 3.4821048990230703 > 3.1092565645468997 > 355.76 > 201.32140000000024 > 20 > 0 > 3.65e-02 g/l > 3-[10,15,19-tris(2-carboxyethyl)-5,9,14,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid > 0 > FDB022302 > Uroporphyrin IV $$$$