Ketcher 06092110122D 1 1.00000 0.00000 0 57 59 0 1 0 999 V2000 35.6527 -1.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8445 -1.0222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.3440 -2.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0363 -1.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3450 -2.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9312 -3.3677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4843 -6.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3838 -7.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6192 -7.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7541 -6.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8889 -7.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6535 -5.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7541 -5.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6535 -4.0052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9233 -4.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7884 -3.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5187 -2.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1540 -1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6535 -2.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1530 -1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7884 -2.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9232 -2.0071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3838 -2.0071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3818 -2.0071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3798 -2.0071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3828 -1.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3828 -3.0061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3808 -1.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3808 -3.0061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3828 -2.0071 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 31.3808 -2.0071 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 33.0862 -1.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7578 -3.3677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7588 -4.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.7567 -4.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.7578 -4.3667 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 33.7578 -5.3657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.6028 -1.3007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.3453 -1.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0091 -0.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2103 -1.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3453 -2.9682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.0027 -0.4925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.0755 -1.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2105 -3.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.0755 -2.9680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.9406 -1.4695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2490 -6.5026 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 30.9792 -6.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8444 -7.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7096 -6.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5748 -7.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4399 -6.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3050 -7.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1702 -6.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1142 -7.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1142 -8.0011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 38 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 32 1 1 0 0 5 4 1 0 0 0 5 33 1 6 0 0 9 7 1 0 0 0 7 8 1 0 0 0 8 48 1 0 0 0 10 9 1 0 0 0 13 10 1 0 0 0 10 11 2 0 0 0 12 14 1 0 0 0 13 12 1 0 0 0 16 14 1 0 0 0 16 15 2 0 0 0 16 21 1 0 0 0 19 17 1 0 0 0 17 23 1 0 0 0 19 18 1 0 0 0 21 19 1 0 0 0 19 20 1 0 0 0 21 22 1 6 0 0 23 30 1 0 0 0 30 24 1 0 0 0 24 31 1 0 0 0 31 25 1 0 0 0 32 25 1 0 0 0 30 26 2 0 0 0 30 27 1 0 0 0 31 28 2 0 0 0 31 29 1 0 0 0 33 36 1 0 0 0 36 34 1 0 0 0 36 35 1 0 0 0 36 37 2 0 0 0 39 38 1 0 0 0 40 38 1 0 0 0 41 39 2 0 0 0 42 39 1 0 0 0 43 40 2 0 0 0 44 41 1 0 0 0 43 41 1 0 0 0 45 42 2 0 0 0 46 44 2 0 0 0 47 44 1 0 0 0 46 45 1 0 0 0 48 56 1 0 0 0 56 49 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 54 55 1 0 0 0 56 57 2 0 0 0 M END > CHEBI:15533 > octanoyl-CoA > A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of octanoic acid. > 3 > CHEBI:41542; CHEBI:7724; CHEBI:14681; CHEBI:25651 > octylyl-coenzyme A; octylyl-CoA; octanoylcoenzyme A; Octanoyl-coenzyme A; Octanoyl-coa; Octanoyl-CoA; n-octanoyl-CoA; Coenzyme A, S-octanoate; capryloyl-coenzyme A; capryloyl-CoA; C8:0-CoA; 8:0-CoA > 3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate) > C29H50N7O17P3S > 893.730 > 893.21968 > 0 > CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N > InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1 > KQMZYOXOBSXMII-CECATXLMSA-N > 6562085 > 1264-52-4 > 8033230 > 1264-52-4 > DB02910 > C01944 > CO8 > Octanoyl-CoA > 11411544; 15351645; 19501572; 25095906; 26527136; 2895026; 30573650; 30599088; 31304053; 31511507; 33064909; 33436600; 4304157; 4722901; 6048700; 7092822; 729581; 8038175; 8356049; 8470910; 8823176; 9480773; 9514714 $$$$