Ketcher 02021815142D 1 1.00000 0.00000 0 65 67 0 1 0 999 V2000 18.0931 -3.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2848 -3.1960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7844 -4.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4764 -3.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7853 -4.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3717 -5.5419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9237 -8.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8232 -9.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0583 -9.1767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1931 -8.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3278 -9.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0927 -7.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1931 -7.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0927 -6.1793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3622 -6.1793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2275 -5.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9581 -4.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5931 -3.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0927 -4.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5922 -3.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2275 -4.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3621 -4.1809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8232 -4.1809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8215 -4.1809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8197 -4.1809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8224 -3.1819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8224 -5.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8207 -3.1819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8207 -5.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8224 -4.1809 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.8207 -4.1809 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.5263 -3.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1980 -5.5419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1988 -6.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1969 -6.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1980 -6.5409 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.1980 -7.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0432 -3.4745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7859 -4.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4497 -2.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6511 -3.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7859 -5.1421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4433 -2.6661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.5163 -4.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6512 -5.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5163 -5.1421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.3815 -3.6434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6885 -8.6772 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.5538 -10.1758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5538 -9.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4191 -8.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0150 -9.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0150 -10.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1497 -8.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1497 -10.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2844 -9.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2844 -10.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8803 -8.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7455 -9.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8802 -10.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7455 -10.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6108 -8.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4759 -9.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6106 -10.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4758 -10.1760 0.0000 C 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 13 10 1 0 0 0 10 9 1 0 0 0 9 7 1 0 0 0 7 8 1 0 0 0 8 48 1 0 0 0 10 11 2 0 0 0 12 14 1 0 0 0 16 14 1 0 0 0 13 12 1 0 0 0 16 15 2 0 0 0 16 21 1 0 0 0 21 19 1 0 0 0 19 17 1 0 0 0 17 23 1 0 0 0 19 18 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 30 26 2 0 0 0 30 27 1 0 0 0 31 28 2 0 0 0 31 29 1 0 0 0 32 25 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 50 1 0 0 0 50 49 2 0 0 0 50 51 1 0 0 0 54 52 1 0 0 0 55 53 1 0 0 0 56 54 1 0 0 0 57 55 1 0 0 0 58 52 1 0 0 0 59 58 1 0 0 0 60 53 1 0 0 0 61 60 1 0 0 0 62 59 1 0 0 0 63 62 1 0 0 0 64 61 1 0 0 0 65 63 1 0 0 0 65 64 1 0 0 0 56 51 2 0 0 0 M END > CHEBI:28935 > (E)-hexadec-2-enoyl-CoA > A hexadec-2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-hexadec-2-enoic acid. > 3 > CHEBI:27047; CHEBI:10728 > trans-Hexadec-2-enoyl-CoA; trans-2-hexadecenoyl-coenzyme A; trans-2-Hexadecenoyl-CoA; (E)-hexadec-2-enoyl-coenzyme A; (E)-2-hexadecenoyl-coenzyme A; (E)-2-hexadecenoyl-CoA; (2E)-hexadecenoyl-coenzyme A; (2E)-Hexadecenoyl-CoA > 3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-hexadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} > C37H64N7O17P3S; C37H64N7O17P3S > 1003.930 > 1003.32923 > 0 > [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/CCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O > InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b17-16+/t26-,30-,31-,32+,36-/m1/s1 > JUPAQFRKPHPXLD-MSHHSVQMSA-N > C05272 > 21502722; 3977322; 6654894 $$$$