Mrv0541 02031411322D 68 70 0 0 0 0 999 V2000 8.2271 0.9125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5597 1.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9722 0.1279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8922 0.9125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1472 0.1279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4571 -0.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4814 -3.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2242 -3.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7669 -3.5410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0525 -3.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 -3.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7953 -1.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0525 -2.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7953 -1.0660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 -1.0660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0808 -0.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5098 0.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3828 1.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7953 0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 1.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0808 0.1716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6337 0.5841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2242 0.5841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8742 0.5841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5242 0.5841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0492 1.4091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0492 -0.2409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6992 1.4091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6992 -0.2409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0492 0.5841 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.6992 0.5841 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.1076 1.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6622 -0.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8372 -1.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4872 -1.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6622 -1.3646 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.6622 -2.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0117 1.1674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6249 0.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3473 1.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3393 1.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6249 -0.2096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1678 1.8349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0538 0.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3394 -0.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0538 -0.2095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7682 1.0280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9387 -3.1285 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6532 -4.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6532 -3.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3677 -3.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7966 -3.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5111 -3.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2256 -3.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9400 -3.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6545 -3.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0822 -3.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3690 -3.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0834 -3.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7979 -3.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5124 -3.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2269 -3.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9413 -3.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6811 -3.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3955 -3.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1100 -3.5501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3955 -2.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0822 -4.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 6 0 0 0 4 32 1 1 0 0 0 5 4 1 0 0 0 0 5 33 1 6 0 0 0 9 7 1 0 0 0 0 7 8 1 0 0 0 0 8 48 1 0 0 0 0 10 9 1 0 0 0 0 13 10 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 13 12 1 0 0 0 0 16 14 1 0 0 0 0 16 15 2 0 0 0 0 16 21 1 0 0 0 0 19 17 1 0 0 0 0 17 23 1 0 0 0 0 19 18 1 0 0 0 0 21 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 6 0 0 0 23 30 1 0 0 0 0 30 24 1 0 0 0 0 24 31 1 0 0 0 0 31 25 1 0 0 0 0 32 25 1 0 0 0 0 30 26 2 0 0 0 0 30 27 1 0 0 0 0 31 28 2 0 0 0 0 31 29 1 0 0 0 0 33 36 1 0 0 0 0 36 34 1 0 0 0 0 36 35 1 0 0 0 0 36 37 2 0 0 0 0 39 38 1 0 0 0 0 40 38 1 0 0 0 0 41 39 2 0 0 0 0 42 39 1 0 0 0 0 43 40 2 0 0 0 0 44 41 1 0 0 0 0 43 41 1 0 0 0 0 45 42 2 0 0 0 0 46 44 2 0 0 0 0 47 44 1 0 0 0 0 46 45 1 0 0 0 0 48 50 1 0 0 0 0 50 49 2 0 0 0 0 50 51 1 0 0 0 0 51 57 1 0 0 0 0 57 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 2 0 0 0 0 63 64 1 0 0 0 0 57 68 2 0 0 0 0 M END > CHEBI:77191 > 3-oxohexadecanedioyl-CoA > An acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxohexadecanedioic acid. > 3 > 3-oxohexadecanedioyl-coenzyme A; 3-ketohexadecanedioyl-coenzyme A; 3-ketohexadecanedioyl-CoA > 3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[15-carboxy-3-oxopentadecananoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} > C37H62N7O20P3S > 1049.90900 > 1049.29832 > 0 > CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCCCC(O)=O > InChI=1S/C37H62N7O20P3S/c1-37(2,32(51)35(52)40-16-15-26(46)39-17-18-68-28(49)19-24(45)13-11-9-7-5-3-4-6-8-10-12-14-27(47)48)21-61-67(58,59)64-66(56,57)60-20-25-31(63-65(53,54)55)30(50)36(62-25)44-23-43-29-33(38)41-22-42-34(29)44/h22-23,25,30-32,36,50-51H,3-21H2,1-2H3,(H,39,46)(H,40,52)(H,47,48)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/t25-,30-,31-,32+,36-/m1/s1 > IXGAITYGUGEYTF-CCAJQFMUSA-N $$$$