59 61 0 0 1 0 0 0 0 0999 V2000 20.8536 -18.4437 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 20.3262 -20.6583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.6273 -18.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8594 -17.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2719 -19.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9397 -21.8592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.6273 -17.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5084 -19.0998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7464 -16.5105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2348 -20.6406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.6390 -21.8592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.6195 -22.7444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5084 -16.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4069 -18.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0456 -20.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9888 -22.7731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4069 -17.1608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5084 -15.3151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3697 -21.1618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6354 -22.7614 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 13.2670 -21.1151 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 16.6592 -21.4787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4577 -22.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6937 -24.0444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2670 -23.8801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2787 -19.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0597 -21.1618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2727 -26.5512 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 14.6027 -26.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3252 -28.0568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9956 -26.5278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6981 -25.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8053 -26.5220 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 17.9068 -25.8891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 16.7878 -27.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7761 -25.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0140 -26.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9068 -24.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1154 -25.8891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0140 -27.7291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2168 -26.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3240 -25.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4254 -26.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5269 -25.8891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4254 -27.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6341 -26.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7355 -25.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8367 -26.5220 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 29.0643 -25.8161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2707 -26.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0667 -24.4301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4550 -25.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6454 -26.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8377 -25.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0241 -26.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2184 -25.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4038 -26.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4577 -24.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2211 -24.4303 0.0000 C 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 44 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 14 17 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 49 51 2 0 0 0 50 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 2 0 0 0 56 57 1 0 0 0 52 58 1 0 0 0 56 59 1 0 0 0 M END > CHEBI:80508 > Citronellyl-CoA > 2 > C31H52N7O17P3S > 919.76800 > 919.23533 > 0 > CC(CCC=C(C)C)CC(=O)SCCNC(=O)CCNC(=O)C(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/C31H52N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,16-17,19-20,24-26,30,41-42H,6,8-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t19?,20-,24-,25-,26?,30-/m1/s1 > VDDADDVBKMQECN-PBCNVRCISA-N > C16464 $$$$