Marvin 12121212022D 65 67 0 0 1 0 999 V2000 13.4869 -3.2010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8194 -2.7160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2319 -3.9856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1519 -3.2010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4069 -3.9856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7169 -4.6531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7412 -7.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4840 -7.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0267 -7.6544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3123 -7.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 -7.6544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0551 -6.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3123 -6.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0551 -5.1794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -5.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3405 -4.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7696 -3.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6426 -2.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0551 -3.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4676 -2.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3405 -3.9419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6261 -3.5294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4840 -3.5294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1340 -3.5294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7840 -3.5294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3090 -2.7044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3090 -4.3544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9590 -2.7044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9590 -4.3544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3090 -3.5294 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.9590 -3.5294 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.3674 -2.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9220 -4.6531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0970 -5.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7470 -5.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9220 -5.4781 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.9220 -6.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2714 -2.9461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8847 -3.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6071 -2.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5991 -3.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8847 -4.3231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4276 -2.2786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3136 -3.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5992 -4.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3136 -4.3230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0279 -3.0855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1985 -7.2419 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.6274 -7.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3418 -7.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0564 -7.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7709 -7.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4853 -7.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1998 -7.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9143 -7.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6288 -7.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3431 -7.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0577 -7.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7722 -7.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4866 -7.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2011 -7.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9156 -7.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9130 -7.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9130 -8.4795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2011 -6.4169 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 63 1 0 0 0 0 63 49 1 0 0 0 0 49 50 1 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 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 61 62 1 0 0 0 0 63 64 2 0 0 0 0 61 65 1 0 0 0 0 M END > CHEBI:71433 > isopalmitoyl-CoA > A methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of isopalmitic acid > 3 > isopalmitoyl-coenzyme A; isohexadecanoyl-coenzyme A; isohexadecanoyl-CoA; 14-methylpentadecanoyl-coenzyme A; 14-methylpentadecanoyl-CoA > 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(14-methylpentadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} > C37H66N7O17P3S > 1005.94300 > 1005.34488 > 0 > CC(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/C37H66N7O17P3S/c1-25(2)15-13-11-9-7-5-6-8-10-12-14-16-28(46)65-20-19-39-27(45)17-18-40-35(49)32(48)37(3,4)22-58-64(55,56)61-63(53,54)57-21-26-31(60-62(50,51)52)30(47)36(59-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,47-48H,5-22H2,1-4H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/m1/s1 > OUPDXZZMDVEBFS-BBECNAHFSA-N > 8521864 $$$$