Mrv0541 08131209312D 64 68 0 0 0 0 999 V2000 4.1554 5.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4069 1.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5786 1.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6585 1.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4915 5.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9515 3.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7823 0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3162 2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3121 5.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5671 4.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9543 2.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6650 1.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7312 0.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9260 3.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7473 0.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9421 3.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8536 5.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6832 1.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0513 1.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8135 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1050 2.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9903 1.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7853 5.0104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6220 2.7444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2517 1.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0168 0.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3387 2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6848 0.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9885 4.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4216 2.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3346 1.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6565 4.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4783 -0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5168 2.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9338 6.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9757 4.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8257 2.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5713 2.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3839 6.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0030 1.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9620 5.0642 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5683 1.9212 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8113 2.3415 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 5.3192 -0.1466 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.2909 3.7704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8620 2.2501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2223 0.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4151 -1.0328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1926 1.5807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0908 3.0845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7765 7.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8063 6.3372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 5.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1086 4.6780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4996 3.4022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4162 2.1698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8086 3.4262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5027 2.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5415 7.0089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5493 7.6168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 0.2413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1277 1.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5655 4.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8238 3.5443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 19 3 1 0 0 0 0 20 4 1 0 0 0 0 21 11 1 0 0 0 0 21 19 1 0 0 0 0 22 12 1 0 0 0 0 22 20 2 0 0 0 0 23 5 1 6 0 0 0 24 6 1 6 0 0 0 25 13 1 0 0 0 0 25 19 2 0 0 0 0 26 13 1 0 0 0 0 26 20 1 0 0 0 0 14 27 1 4 0 0 0 27 21 2 0 0 0 0 28 15 2 0 0 0 0 28 22 1 0 0 0 0 29 14 2 0 0 0 0 29 23 1 0 0 0 0 30 16 2 0 0 0 0 30 24 1 0 0 0 0 15 31 1 4 0 0 0 16 32 1 4 0 0 0 33 7 1 0 0 0 0 34 8 1 0 0 0 0 35 9 1 0 0 0 0 36 10 1 0 0 0 0 37 11 1 0 0 0 0 38 12 1 0 0 0 0 39 17 1 0 0 0 0 40 18 1 0 0 0 0 41 1 1 6 0 0 0 41 17 1 1 0 0 0 41 23 1 0 0 0 0 41 32 1 0 0 0 0 42 2 1 6 0 0 0 42 18 1 1 0 0 0 42 24 1 0 0 0 0 42 31 1 0 0 0 0 43 25 1 0 0 0 0 43 27 1 0 0 0 0 44 26 2 0 0 0 0 44 28 1 0 0 0 0 45 29 1 0 0 0 0 45 32 2 0 0 0 0 46 30 1 0 0 0 0 46 31 2 0 0 0 0 47 33 2 0 0 0 0 48 33 1 0 0 0 0 49 34 2 0 0 0 0 50 34 1 0 0 0 0 51 35 2 0 0 0 0 52 35 1 0 0 0 0 53 36 2 0 0 0 0 54 36 1 0 0 0 0 55 37 2 0 0 0 0 56 37 1 0 0 0 0 57 38 2 0 0 0 0 58 38 1 0 0 0 0 59 39 2 0 0 0 0 60 39 1 0 0 0 0 61 40 2 0 0 0 0 62 40 1 0 0 0 0 23 63 1 1 0 0 0 24 64 1 1 0 0 0 M CHG 2 43 -1 44 1 M END > M2MDB001029 > M2MDB > [H][C@@]1(CCC(O)=O)C2=CC3=C(CC(O)=O)C(CCC(O)=O)=C(CC4=[NH+]C(=CC5=NC(=CC(=N2)[C@@]1(C)CC(O)=O)[C@@]([H])(CCC(O)=O)[C@]5(C)CC(O)=O)C(CC(O)=O)=C4CCC(O)=O)[N-]3 > InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24H,3-13,17-18H2,1-2H3,(H9,43,44,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62)/t23-,24-,41+,42+/m1/s1 > KVFNZYKFDBWLHT-ZTKUHGNGSA-N > C42H46N4O16 > 862.8318 > 862.290881444 > 19 > 86.93361013972901 > 0 > 9 > 0 > 0 > (4S,5S,9S,10S)-4,9,15,19-tetrakis(2-carboxyethyl)-5,10,14,20-tetrakis(carboxymethyl)-5,10-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,6(24),7,11(23),12,14,16(22),18-nonaen-22-ium-21-ide > 1.04 > 1.5728881943333328 > -4.55 > 1 > 5 > -8 > 3.5179666999423995 > 3.1461794168914894 > 349.98 > 227.82560000000018 > 20 > 0 > 2.58e-02 g/l > (4S,5S,9S,10S)-4,9,15,19-tetrakis(2-carboxyethyl)-5,10,14,20-tetrakis(carboxymethyl)-5,10-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,6(24),7,11(23),12,14,16(22),18-nonaen-22-ium-21-ide > 0 > ECMDB20183 > Precorrin 2 $$$$