CDK 2/12/10,15:28 61 63 0 0 0 0 0 0 0 0999 V2000 20.6548 -12.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9874 -12.3053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3999 -13.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3199 -12.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5749 -13.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8848 -14.2423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9091 -16.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6519 -17.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1946 -17.2437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4802 -16.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7657 -17.2437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2230 -15.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4802 -16.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2230 -14.7687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7941 -14.7687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5085 -14.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9375 -13.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8105 -12.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2230 -13.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6355 -12.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5085 -13.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7940 -13.1186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6519 -13.1186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3019 -13.1186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9519 -13.1186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4769 -12.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4769 -13.9436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1269 -12.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1269 -13.9436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4769 -13.1186 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.1269 -13.1186 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.5353 -12.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0899 -14.2423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2649 -15.0673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9149 -15.0673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0899 -15.0673 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.0899 -15.8923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4394 -12.5353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.0526 -13.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7750 -11.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7670 -12.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0526 -13.9123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5955 -11.8678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4815 -13.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7671 -14.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4815 -13.9122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1959 -12.6747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3664 -16.8312 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.0809 -18.0687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0809 -17.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7954 -16.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5099 -17.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3349 -17.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0493 -16.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7638 -17.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4783 -16.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1927 -17.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9072 -16.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6217 -17.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3361 -16.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0506 -17.2437 0.0000 C 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 52 1 0 0 0 0 52 53 2 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 57 1 0 0 0 0 57 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 M CHG 1 27 -1 M CHG 1 29 -1 M CHG 1 34 -1 M CHG 1 35 -1 M END > CHEBI:58543 > cis-dodec-3-enoyl-CoA(4-) > An acyl-CoA(4−) species arising from deprotonation of the phosphate and diphosphate OH groups of cis-dodec-3-enoyl-CoA; major species at pH 7.3. > 3 > (3Z)-dodecenoyl-CoA > 3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z)-dodec-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate} > C33H52N7O17P3S > 943.78900 > 943.23752 > -4 > CCCCCCCC\C=C/CC(=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)n1cnc2c(N)ncnc12 > InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h11-12,20-22,26-28,32,43-44H,4-10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b12-11-/t22-,26-,27-,28+,32-/m1/s1 > XEMIVMKTVGRFTD-REDSNERGSA-J $$$$