Mrv0541 02241222492D 62 66 0 0 1 0 999 V2000 9.9869 -4.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2560 -4.3260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7385 -4.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8530 -5.5270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6588 -4.9059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2663 -3.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4727 -4.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0363 -5.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8318 -4.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3501 -4.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5559 -3.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1831 -4.3226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6478 -5.5511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6417 -6.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4269 -4.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5662 -2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8008 -4.8716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1797 -3.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3904 -4.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4679 -5.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0363 -7.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6033 -4.1784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8420 -3.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8593 -1.8415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2834 -1.8553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -4.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8934 -3.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7768 -6.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6588 -7.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8497 -7.2875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0293 -4.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8934 -2.2532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6107 -3.4853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4473 -7.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2525 -8.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8489 -8.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9835 -8.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8563 -4.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8043 -7.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6305 -7.2669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2457 -9.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5607 -8.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7385 -8.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2647 -3.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2750 -4.8578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2037 -8.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6003 -7.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4796 -8.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5216 -9.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7509 -8.9484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0824 -9.4459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2826 -9.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1838 -8.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5182 -10.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0376 -9.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9799 -8.0459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9779 -9.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 -10.9558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2285 -10.9627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1131 -10.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4370 -10.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8715 -10.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 1 0 0 0 5 10 1 6 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 1 0 0 0 12 19 1 6 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 2 0 0 0 0 16 24 1 0 0 0 0 16 25 2 0 0 0 0 17 26 1 6 0 0 0 18 27 1 0 0 0 0 20 28 2 0 0 0 0 21 29 2 0 0 0 0 21 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 27 33 2 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 29 36 1 0 0 0 0 30 37 1 0 0 0 0 31 38 1 0 0 0 0 34 39 2 0 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 36 42 1 0 0 0 0 37 43 1 0 0 0 0 38 44 1 0 0 0 0 38 45 2 0 0 0 0 39 46 1 0 0 0 0 39 47 1 0 0 0 0 40 48 1 0 0 0 0 41 49 1 0 0 0 0 42 50 1 0 0 0 0 42 51 2 0 0 0 0 46 52 1 0 0 0 0 47 53 1 0 0 0 0 49 54 1 0 0 0 0 52 55 1 0 0 0 0 53 56 1 0 0 0 0 53 57 2 0 0 0 0 54 58 1 0 0 0 0 54 59 2 0 0 0 0 55 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 2 0 0 0 0 5 8 1 0 0 0 0 17 20 1 0 0 0 0 35 37 2 0 0 0 0 43 48 1 0 0 0 0 46 48 2 0 0 0 0 M END > YMDB00977 > YMDB > C[C@]1(CC(O)=O)[C@H](CCC(O)=O)\C2=C\C3=C(CC(O)=O)C(CCC(O)=O)=C(CC4=C(CCC(O)=O)C(CC(O)=O)=C(N4)\C=C4/N=C(/C=C1\N2)[C@@H](CCC(O)=O)[C@]4(C)CC(O)=O)N3 > InChI=1S/C42H48N4O16/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/h14-16,23-24,43-45H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1 > OQIIYZQTTMKFAU-ZNLOQLQNSA-N > C42H48N4O16 > 864.8477 > 864.306531508 > 18 > 89.12937976901685 > 0 > 11 > 0 > 0 > 3-[(4S,5S,6Z,9S,10S,11Z)-9,15,19-tris(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),2,6,8(23),11,13,15,18-octaen-4-yl]propanoic acid > 1.07 > 1.0931127170000008 > -4.40 > 1 > 5 > -7 > 3.286335191141454 > 2.9114023752442866 > 354.36999999999995 > 217.2320000000002 > 20 > 0 > 3.43e-02 g/l > 3-[(4S,5S,6Z,9S,10S,11Z)-9,15,19-tris(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),2,6,8(23),11,13,15,18-octaen-4-yl]propanoic acid > 0 > YMDB00977 > Precorrin-2 > 15,23-Dihydrosirohydrochlorin; Dihydrosirohydrochlorin; Precorrin 2 $$$$