69 72 0 0 1 0 0 0 0 0999 V2000 35.6904 -19.3967 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 34.4458 -19.7998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 37.9459 -19.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6904 -18.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3882 -19.0227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0369 -21.0327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 37.9516 -18.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.0735 -20.0511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.8180 -17.4335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3307 -19.7998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 32.7338 -21.0327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 34.8080 -22.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.0793 -17.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.2012 -19.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0861 -19.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0620 -22.0320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.2070 -18.0937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.0852 -16.1421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2105 -20.3666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3382 -22.0320 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 27.9017 -20.3666 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 28.9709 -22.0320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3382 -20.5069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3382 -23.3408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9251 -22.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8958 -19.0578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5987 -20.3549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8900 -25.3508 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 29.2046 -25.3508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8841 -26.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5812 -25.3508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3265 -24.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4542 -25.3508 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 32.5761 -24.6904 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 31.4542 -26.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4484 -24.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7097 -25.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5761 -23.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8374 -24.6904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7097 -26.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.9593 -25.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0869 -24.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2146 -25.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3423 -24.6904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.2146 -26.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5507 -31.5186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5681 -30.1173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.2136 -31.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7593 -32.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2369 -29.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7768 -29.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4079 -30.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9796 -31.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8632 -28.3189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9796 -30.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1766 -32.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3867 -30.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4026 -31.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6011 -29.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5996 -32.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8039 -30.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8199 -31.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.0168 -32.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.2429 -31.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4457 -32.3242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.2371 -30.2108 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 39.8913 -28.8867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.8839 -27.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8391 -30.1705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 6 12 1 6 0 0 7 13 1 0 0 0 8 14 2 0 0 0 10 15 1 1 0 0 11 16 1 6 0 0 13 17 2 0 0 0 13 18 1 0 0 0 15 19 1 0 0 0 16 20 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 20 24 2 0 0 0 21 25 1 0 0 0 21 26 1 0 0 0 21 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 2 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 34 37 1 0 0 0 34 38 1 0 0 0 37 39 1 0 0 0 37 40 2 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 43 45 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 14 17 1 0 0 0 46 47 1 0 0 0 46 48 1 0 0 0 46 49 1 1 0 0 47 50 1 0 0 0 47 51 1 1 0 0 48 52 1 0 0 0 49 53 1 0 0 0 50 54 2 0 0 0 51 55 1 0 0 0 53 56 1 0 0 0 55 57 2 0 0 0 56 58 1 0 0 0 57 59 1 0 0 0 58 60 1 0 0 0 59 61 1 0 0 0 60 62 1 0 0 0 62 63 1 0 0 0 63 64 1 0 0 0 64 65 2 0 0 0 64 66 1 0 0 0 50 52 1 0 0 0 66 67 1 0 0 0 67 68 1 0 0 0 44 68 1 0 0 0 62 69 2 0 0 0 M END > CHEBI:80451 > 3-Oxo-OPC8-CoA > 2 > C39H62N7O19P3S > 1057.93100 > 1057.30340 > 0 > CC\C=C/C[C@H]1[C@@H](CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O > InChI=1S/C39H62N7O19P3S/c1-4-5-7-12-26-24(13-14-27(26)48)10-8-6-9-11-25(47)19-30(50)69-18-17-41-29(49)15-16-42-37(53)34(52)39(2,3)21-62-68(59,60)65-67(57,58)61-20-28-33(64-66(54,55)56)32(51)38(63-28)46-23-45-31-35(40)43-22-44-36(31)46/h5,7,22-24,26,28,32-34,38,51-52H,4,6,8-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/b7-5-/t24-,26-,28+,32+,33+,34?,38+/m0/s1 > YYCCMACTOAJGGW-JLHHJELJSA-N > C16330 $$$$