Marvin 01191115522D 58 60 0 0 1 0 999 V2000 14.8403 -23.0109 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1729 -22.5260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5854 -23.7955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5054 -23.0109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7604 -23.7955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0703 -24.4630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0946 -27.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8374 -27.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3801 -27.4644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6657 -27.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9512 -27.4644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4085 -25.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6657 -26.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4085 -24.9894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9796 -24.9894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6940 -24.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1230 -23.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9960 -22.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4085 -23.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8210 -22.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6940 -23.7518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9795 -23.3393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8374 -23.3393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4874 -23.3393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1374 -23.3393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6624 -22.5143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6624 -24.1643 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.3124 -22.5143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3124 -24.1643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6624 -23.3393 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.3124 -23.3393 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.7208 -22.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2754 -24.4630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4504 -25.2880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1004 -25.2880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2754 -25.2880 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.2754 -26.1130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6249 -22.7560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2382 -23.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9605 -22.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9526 -22.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2382 -24.1330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7811 -22.0885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6670 -23.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9526 -24.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6670 -24.1329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3814 -22.8954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5519 -27.0519 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.2663 -28.2895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2663 -27.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9809 -27.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6953 -27.4646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4098 -27.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1243 -27.4647 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.6953 -28.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1242 -28.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8388 -27.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0052 -27.9208 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 1 0 0 0 0 53 54 1 0 0 0 0 52 55 1 6 0 0 0 54 56 1 0 0 0 0 54 57 1 0 0 0 0 54 58 1 0 0 0 0 M CHG 2 27 -1 54 1 M END > CHEBI:41482 > (R)-carnitinyl-CoA betaine > 3 > R-carnitinyl-CoA inner salt; L-CARNITINYL-COA INNER SALT; L-carnitinyl-CoA betaine > C28H49N8O18P3S > 910.71800 > 910.20984 > 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)C[C@@H](O)C[N+](C)(C)C > InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/t16-,17-,21-,22-,23+,27-/m1/s1 > BBRISSLDTUHWKG-PVMHLSDZSA-N > CCQ $$$$