ascr#19-CoA CDK 0207182330 71 74 0 0 0 0 0 0 0 0999 V2000 18.4169 -14.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4169 -13.6490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.7024 -13.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9879 -13.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2735 -13.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5590 -13.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8445 -13.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1301 -13.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4156 -13.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7011 -13.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9867 -13.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2722 -13.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2722 -14.4740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5577 -13.2365 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.8432 -13.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1288 -13.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4143 -13.6490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6998 -13.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6998 -12.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9854 -13.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2709 -13.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5564 -13.6490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8419 -13.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8419 -12.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1275 -13.6490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1275 -14.4740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4130 -13.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0005 -13.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8255 -12.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6985 -12.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9841 -13.2365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2696 -12.8240 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 -13.5384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6821 -12.1095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5551 -12.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1594 -12.8240 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.2531 -13.5384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5719 -12.1095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8738 -13.2365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5883 -12.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3028 -13.2365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3890 -14.0569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 -14.2285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6085 -13.5140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4290 -13.4278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0564 -12.9009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2280 -12.0939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6149 -11.5419 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.0628 -12.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1669 -10.9288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0018 -10.9899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5315 -14.9821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1190 -15.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6711 -16.3097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4247 -15.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1784 -16.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2647 -17.1302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8459 -15.8248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7596 -15.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0059 -14.6687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3385 -15.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1314 -13.2365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8458 -13.6490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.5603 -13.2365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2748 -13.6490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.9892 -13.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2748 -14.4740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.9892 -14.8865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5603 -14.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8458 -14.4740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.1314 -14.8865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 25 23 1 0 0 0 0 25 26 1 6 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 41 40 1 1 0 0 0 41 42 1 0 0 0 0 43 42 1 0 0 0 0 44 43 1 0 0 0 0 44 45 1 6 0 0 0 44 46 1 0 0 0 0 46 41 1 0 0 0 0 46 47 1 6 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48 51 2 0 0 0 0 43 52 1 1 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 52 61 1 0 0 0 0 55 61 1 0 0 0 0 2 62 1 0 0 0 0 63 62 1 6 0 0 0 63 64 1 0 0 0 0 65 64 1 0 0 0 0 65 66 1 1 0 0 0 65 67 1 0 0 0 0 67 68 1 6 0 0 0 67 69 1 0 0 0 0 70 69 1 0 0 0 0 63 70 1 0 0 0 0 70 71 1 1 0 0 0 M END > CHEBI:139643 > ascr#19-CoA > CoA ester of ascr#19 > 2 > C39H66N7O21P3S > 1093.965 > 1093.32453 > 0 > C[C@H](CCCCCCC/C=C/C(=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O > InChI=1S/C39H66N7O21P3S/c1-23(63-38-26(48)18-25(47)24(2)64-38)12-10-8-6-5-7-9-11-13-29(50)71-17-16-41-28(49)14-15-42-36(53)33(52)39(3,4)20-62-70(59,60)67-69(57,58)61-19-27-32(66-68(54,55)56)31(51)37(65-27)46-22-45-30-34(40)43-21-44-35(30)46/h11,13,21-27,31-33,37-38,47-48,51-52H,5-10,12,14-20H2,1-4H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/b13-11+/t23-,24+,25-,26-,27-,31-,32-,33+,37-,38-/m1/s1 > SDXGXVRQIWEAFM-KDRAIMEQSA-N $$$$