Mrv0541 02231219172D 58 62 0 0 0 0 999 V2000 16.4009 -11.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2473 -11.4390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4369 -10.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8267 -10.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8267 -13.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4874 -13.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0813 -10.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0162 -11.4390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0218 -10.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0288 -12.8288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3484 -12.8162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4009 -12.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1824 -14.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9764 -11.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4585 -10.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9764 -12.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8810 -14.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7672 -10.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1229 -13.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2165 -12.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5090 -14.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2165 -13.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2923 -10.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3043 -10.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9498 -14.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4894 -9.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5090 -14.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5670 -13.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0883 -10.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8088 -13.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1028 -15.2421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7201 -10.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8088 -14.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8099 -13.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7206 -9.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0844 -14.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5334 -14.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9659 -12.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2208 -9.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2559 -8.2207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9170 -9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5017 -10.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1211 -11.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6640 -9.8356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9080 -14.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6664 -15.0478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7885 -15.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7764 -16.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 -16.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4848 -16.5255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3433 -15.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4121 -16.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8056 -16.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0874 -16.3503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4110 -8.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3651 -8.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0555 -7.5879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6287 -7.6675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 9 1 2 0 0 0 0 3 2 1 0 0 0 0 7 3 1 0 0 0 0 18 3 2 0 0 0 0 7 4 2 0 0 0 0 8 4 1 0 0 0 0 15 4 1 0 0 0 0 13 5 2 0 0 0 0 10 5 1 0 0 0 0 21 5 1 0 0 0 0 11 6 2 0 0 0 0 13 6 1 0 0 0 0 17 6 1 0 0 0 0 14 8 2 0 0 0 0 18 9 1 0 0 0 0 9 24 1 0 0 0 0 16 10 1 0 0 0 0 12 11 1 0 0 0 0 19 12 1 0 0 0 0 20 14 1 0 0 0 0 23 14 1 0 0 0 0 23 15 2 0 0 0 0 15 26 1 0 0 0 0 22 16 1 0 0 0 0 20 16 2 0 0 0 0 19 17 2 0 0 0 0 25 17 1 0 0 0 0 19 28 1 0 0 0 0 22 21 2 0 0 0 0 21 27 1 0 0 0 0 34 22 1 0 0 0 0 23 29 1 0 0 0 0 30 28 1 0 0 0 0 32 29 1 0 0 0 0 33 30 1 0 0 0 0 35 18 1 0 0 0 0 36 33 1 0 0 0 0 37 33 2 0 0 0 0 38 1 1 0 0 0 0 12 38 2 0 0 0 0 39 26 1 0 0 0 0 40 39 2 0 0 0 0 41 39 1 0 0 0 0 42 32 1 0 0 0 0 43 42 1 0 0 0 0 44 42 2 0 0 0 0 45 34 1 0 0 0 0 46 45 1 0 0 0 0 45 31 2 0 0 0 0 47 27 1 0 0 0 0 48 47 1 0 0 0 0 49 48 2 0 0 0 0 50 48 1 0 0 0 0 51 25 1 0 0 0 0 52 51 1 0 0 0 0 53 52 2 0 0 0 0 54 52 1 0 0 0 0 55 35 1 0 0 0 0 56 55 1 0 0 0 0 57 56 2 0 0 0 0 58 56 1 0 0 0 0 M END > BMDB0001956 > bmdb > CC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5CCC(O)=O)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O)=C1CCC(O)=O > InChI=1S/C40H40N4O14/c1-18-19(2-7-34(45)46)27-15-32-24(12-39(55)56)23(6-11-38(53)54)31(44-32)17-33-25(13-40(57)58)22(5-10-37(51)52)30(43-33)16-29-21(4-9-36(49)50)20(3-8-35(47)48)28(42-29)14-26(18)41-27/h14-17,41,43H,2-13H2,1H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/b26-14-,27-15-,28-14-,29-16-,30-16-,31-17-,32-15-,33-17- > UXXBQPAQUFNNGY-FLBNTIIFSA-N > C40H40N4O14 > 800.764 > 800.254102008 > 16 > 84.621204988822 > 0 > 9 > 0 > 0 > 3-[9,10,14,19-tetrakis(2-carboxyethyl)-15,20-bis(carboxymethyl)-5-methyl-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 > 1.20 > 3.3231092295364903 > -4.38 > 1 > 5 > -7 > 3.5998154846014754 > 3.227721154852884 > 5.140404379602968 > 318.46 > 199.6560000000002 > 19 > 0 > 3.37e-02 g/l > 3-[9,10,14,19-tetrakis(2-carboxyethyl)-15,20-bis(carboxymethyl)-5-methyl-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 > BMDB0001956 > Heptacarboxylporphyrin III > Heptacarboxylic acid prophyrin III; Heptacarboxyporphyrin III $$$$