Hexaporphyrin I.mol Mrv1652305231919542D 54 58 0 0 0 0 999 V2000 -1.7275 1.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1589 1.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6545 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9509 0.6965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9387 1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7014 1.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0523 2.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4469 1.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7067 0.9931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4813 0.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3318 1.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7182 -1.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1771 -1.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7006 -0.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9470 -0.6745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9525 -1.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9533 0.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7021 -1.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1291 -2.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4008 -1.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6914 -0.9103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 -0.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9305 -0.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3224 -1.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4323 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2725 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6914 -1.0846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6941 -2.5402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8963 -3.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6890 1.0555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9432 -4.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4961 1.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1302 1.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9696 0.5954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9249 1.6937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7794 3.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2689 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6941 2.5198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6710 -4.6435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9989 1.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4389 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7794 4.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5065 4.6838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0510 4.6845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9692 -2.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 -3.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5662 -2.9114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6260 -3.9092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2241 -4.6845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0022 2.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 -1.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0523 3.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0107 -1.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1685 -2.9911 0.0000 C 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 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 37 30 1 0 0 0 0 37 38 2 0 0 0 0 31 39 1 0 0 0 0 40 41 1 0 0 0 0 41 37 1 0 0 0 0 36 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 29 31 1 0 0 0 0 31 49 2 0 0 0 0 40 2 1 0 0 0 0 1 50 1 0 0 0 0 51 18 1 0 0 0 0 7 52 1 0 0 0 0 52 36 1 0 0 0 0 13 53 1 0 0 0 0 53 25 1 0 0 0 0 12 45 1 0 0 0 0 6 32 1 0 0 0 0 19 54 1 0 0 0 0 54 29 1 0 0 0 0 M END > BMDB0000743 > bmdb > CC1=C(CCC(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(CCC(O)=O)=C4C)/C(CCC(O)=O)=C3CC(O)=O > InChI=1S/C38H38N4O12/c1-17-19(3-7-33(43)44)27-13-25-18(2)20(4-8-34(45)46)28(40-25)15-31-24(12-38(53)54)22(6-10-36(49)50)30(42-31)16-32-23(11-37(51)52)21(5-9-35(47)48)29(41-32)14-26(17)39-27/h13-16,40-41H,3-12H2,1-2H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)/b25-13-,26-14-,27-13-,28-15-,29-14-,30-16-,31-15-,32-16- > AFHLWIUSJBEMJE-ZMXCOFNRSA-N > C38H38N4O12 > 742.7279 > 742.2486227 > 14 > 92 > 79.54091403202732 > 0 > 8 > 0 > 0 > 3-[9,14,19-tris(2-carboxyethyl)-10,15-bis(carboxymethyl)-5,20-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid > 1.48 > 2.737790284487327 > -4.32 > 1 > 5 > -6 > 3.665556424568285 > 3.2897482925444312 > 5.231981356475018 > 281.15999999999997 > 188.78860000000012 > 16 > 0 > 3.53e-02 g/l > 3-[9,14,19-tris(2-carboxyethyl)-10,15-bis(carboxymethyl)-5,20-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid > 0 > BMDB0000743 > Hexacarboxylporphyrin I > Hexacarboxylic acid prophyrin I; Hexacarboxyporphyrin I $$$$