Ketcher 06221517272D 1 1.00000 0.00000 0 65 67 0 0 0 999 V2000 18.7976 -14.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9894 -13.5718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4890 -15.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1810 -14.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4898 -15.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0761 -15.9176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6284 -19.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5280 -19.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7631 -19.5522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8980 -19.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0328 -19.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7975 -17.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8980 -18.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7975 -16.5550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0672 -16.5550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9322 -16.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6628 -15.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2980 -13.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7975 -14.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2971 -13.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9322 -15.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0670 -14.5567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5280 -14.5567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5261 -14.5567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5243 -14.5567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5270 -13.5576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5270 -15.5558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5252 -13.5576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5252 -15.5558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5270 -14.5567 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.5252 -14.5567 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.2308 -13.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9025 -15.9176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9034 -16.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9016 -16.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9025 -16.9167 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.9025 -17.9158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7476 -13.8503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4902 -14.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1541 -12.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3554 -14.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4902 -15.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1477 -13.0419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.2206 -14.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3555 -16.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2206 -15.5178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0858 -14.0191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3932 -19.0527 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.1238 -19.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9889 -19.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8542 -19.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7195 -19.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5847 -19.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4500 -19.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3152 -19.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1803 -19.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0455 -19.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9108 -19.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7760 -19.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6412 -19.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5065 -19.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2585 -19.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2585 -20.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3725 -19.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3725 -20.5527 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 9 7 1 0 0 0 7 8 1 0 0 0 8 48 1 0 0 0 10 9 1 0 0 0 13 10 1 0 0 0 10 11 2 0 0 0 12 14 1 0 0 0 13 12 1 0 0 0 16 14 1 0 0 0 16 15 2 0 0 0 16 21 1 0 0 0 19 17 1 0 0 0 17 23 1 0 0 0 19 18 1 0 0 0 21 19 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 32 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 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 62 1 0 0 0 62 49 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 54 55 1 0 0 0 55 56 1 0 0 0 56 57 1 0 0 0 57 58 1 0 0 0 58 59 1 0 0 0 59 60 1 0 0 0 60 61 1 0 0 0 62 63 2 0 0 0 61 64 2 0 0 0 64 65 1 0 0 0 M CHG 4 27 -1 29 -1 34 -1 35 -1 M END > CHEBI:85926 > (14Z)-hexadecenoyl-CoA(4-) > A hexadecenoyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate OH groups of (14Z)-hexadecenoyl-CoA; major species at pH 7.3. > 3 > (Z)-hexadec-14-enoyl-coenzyme A(4-); (Z)-hexadec-14-enoyl-CoA(4-); (14Z)-hexadecenoyl-coenzyme A(4-); (14Z)-hexadecenoyl-CoA > C37H60N7O17P3S > 999.89700 > 999.30012 > -4 > C\C=C/CCCCCCCCCCCCC(=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/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/h4-5,24-26,30-32,36,47-48H,6-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b5-4-/t26-,30-,31-,32+,36-/m1/s1 > HIHIIKWURVKNRP-CTCHSOFBSA-J > CPD-17468 > 17360547; 18992816 $$$$