Ketcher 07251715592D 1 1.00000 0.00000 0 63 66 0 1 0 999 V2000 13.6495 -6.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8414 -6.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3408 -7.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0331 -6.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3419 -7.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9280 -8.5552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6162 -12.1895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7511 -11.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8860 -12.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6506 -10.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7511 -10.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6506 -9.1926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9204 -9.1926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7855 -8.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5158 -7.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1511 -6.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6506 -7.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -6.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7855 -7.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9203 -7.1946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3808 -7.1946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3787 -7.1946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3766 -7.1946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3798 -6.1956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3798 -8.1936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3777 -6.1956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3777 -8.1936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3798 -7.1946 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.3777 -7.1946 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.0830 -6.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7546 -8.5552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7556 -9.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7535 -9.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7546 -9.5542 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.7546 -10.5531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5995 -6.4883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3420 -7.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0059 -5.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2070 -6.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3420 -8.1556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9993 -5.6800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0722 -7.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2072 -8.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0722 -8.1556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9372 -6.6571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 -13.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5216 -13.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3868 -13.1895 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2518 -14.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2518 -13.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1170 -13.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9820 -13.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8531 -13.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8531 -12.1975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7160 -13.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5833 -13.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7115 -14.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4462 -13.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5743 -15.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4416 -14.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8452 -15.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8452 -16.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9786 -14.6955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 1 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 3 6 1 6 0 0 4 30 1 1 0 0 5 4 1 0 0 0 5 31 1 6 0 0 8 7 1 0 0 0 11 8 1 0 0 0 8 9 2 0 0 0 10 12 1 0 0 0 11 10 1 0 0 0 14 12 1 0 0 0 14 13 2 0 0 0 14 19 1 0 0 0 17 15 1 0 0 0 15 21 1 0 0 0 17 16 1 0 0 0 19 17 1 0 0 0 17 18 1 0 0 0 19 20 1 6 0 0 21 28 1 0 0 0 28 22 1 0 0 0 22 29 1 0 0 0 29 23 1 0 0 0 30 23 1 0 0 0 28 24 2 0 0 0 28 25 1 0 0 0 29 26 2 0 0 0 29 27 1 0 0 0 31 34 1 0 0 0 34 32 1 0 0 0 34 33 1 0 0 0 34 35 2 0 0 0 37 36 1 0 0 0 38 36 1 0 0 0 39 37 2 0 0 0 40 37 1 0 0 0 41 38 2 0 0 0 42 39 1 0 0 0 41 39 1 0 0 0 43 40 2 0 0 0 44 42 2 0 0 0 45 42 1 0 0 0 44 43 1 0 0 0 7 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 50 1 0 0 0 50 49 2 0 0 0 51 52 1 0 0 0 50 51 1 0 0 0 52 53 1 0 0 0 53 54 2 0 0 0 56 55 1 0 0 0 57 55 2 0 0 0 58 56 2 0 0 0 59 57 1 0 0 0 60 58 1 0 0 0 60 59 2 0 0 0 53 55 1 0 0 0 57 61 1 0 0 0 61 62 2 0 0 0 61 63 1 0 0 0 M END > CHEBI:15509 > 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA > A member of the class of acyl-CoAs that is the S-[4-(2-carboxyphenyl)-4-oxobutanoyl] derivative of coenzyme A. > 3 > CHEBI:1279; CHEBI:19779; CHEBI:12700; CHEBI:12836 > OSB-CoA; ortho-Succinylbenzoyl-coa; o-Succinylbenzoyl-CoA; Coenzyme A, S-(2-(3-carboxy-1-oxopropyl)benzoate); 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA; 4-(2'-carboxyphenyl)-4-oxobutyryl-coenzyme A; 4-(2'-carboxyphenyl)-4-oxobutyryl-CoA > C32H44N7O20P3S > 971.715 > 971.15747 > 0 > [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCC(=O)C=4C=CC=CC4C(=O)O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O > InChI=1S/C32H44N7O20P3S/c1-32(2,26(44)29(45)35-10-9-21(41)34-11-12-63-22(42)8-7-19(40)17-5-3-4-6-18(17)31(46)47)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(43)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,43-44H,7-14H2,1-2H3,(H,34,41)(H,35,45)(H,46,47)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t20-,24-,25-,26+,30-/m1/s1 > KVAQAPQXOXTRAE-HSJNEKGZSA-N > 72471-59-1 > 72471-59-1 > C03160 > 12615349; 18208520; 18973344; 28559280; 500558; 8626063; 8955296 $$$$