LMFA07050355 LIPID_MAPS_STRUCTURE_DATABASE 58 60 0 0 0 999 V2000 -2.0926 -2.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5418 -2.6151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5943 -2.2242 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.5943 -1.4661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3108 -1.4304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 -2.6151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6530 -2.6151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 -2.1889 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.8703 -2.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8703 -3.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7652 -3.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7652 -0.1544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3219 -0.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7652 -1.6887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0440 0.9735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0440 0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8641 -0.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8641 -1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0440 -1.8692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2230 -1.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2230 -0.4475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1914 -4.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4408 -4.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7401 -3.2499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4408 -5.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1914 -5.1573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1728 -4.5693 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7888 -3.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1009 -3.0796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1728 -3.7317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6531 -5.4692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 -4.9624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3645 1.4311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2052 0.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 2.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4069 2.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8032 1.2546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3002 2.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1648 2.9607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1648 3.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3002 4.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 3.9601 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3002 1.7521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1429 -0.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1951 -0.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0589 -0.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1537 -1.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6582 -0.9882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1528 -0.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5048 4.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5048 5.4692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3267 4.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1541 4.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9813 4.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8085 4.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6536 3.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4504 4.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3219 3.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 9 2 1 0 0 0 7 3 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 8 5 2 0 0 0 8 6 1 0 0 0 8 7 1 0 0 0 10 9 1 1 0 0 11 14 1 1 0 0 18 14 1 0 0 0 14 13 1 0 0 0 13 12 2 0 0 0 12 17 1 0 0 0 16 15 1 0 0 0 21 20 1 0 0 0 20 19 2 0 0 0 19 18 1 0 0 0 18 17 2 0 0 0 17 16 1 0 0 0 16 21 2 0 0 0 23 25 1 6 0 0 22 26 1 6 0 0 26 27 1 0 0 0 8 28 1 0 0 0 3 29 1 0 0 0 27 30 2 0 0 0 27 31 1 0 0 0 27 32 1 0 0 0 10 24 1 0 0 0 24 11 1 0 0 0 22 23 1 0 0 0 10 22 1 0 0 0 11 23 1 0 0 0 33 34 1 0 0 0 35 36 1 0 0 0 36 33 1 0 0 0 34 37 2 0 0 0 35 38 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 38 43 2 0 0 0 1 44 1 0 0 0 44 45 1 0 0 0 44 46 1 1 0 0 44 47 1 6 0 0 45 48 1 1 0 0 45 49 1 6 0 0 45 34 1 0 0 0 50 51 2 0 0 0 50 52 1 0 0 0 50 42 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 M END > LMFA07050355 > Octanoyl-CoA > {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > C29H50N7O17P3S > 893.22 > Fatty Acyls [FA] > Fatty esters [FA07] > Fatty acyl CoAs [FA0705] > - > > KQMZYOXOBSXMII-CECATXLMSA-N > InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1 > C([C@@](C)(C)[C@](C(=O)NCCC(=O)NCCSC(CCCCCCC)=O)(O)[H])OP(O)(OP(O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2C(=NC=NC1=2)N)O)OP(O)(O)=O)=O > C01944 > HMDB01070 > 15533 > CoA 8:0 > - > SLM:000000707 > 445344 > - > Fatty Acyls [FA]; Fatty Acyls [FA]; Fatty Acyls [FA]; Fatty Acyls [FA]; Fatty Acyls [FA] > Fatty Acids and Conjugates [FA01]; Fatty Acids and Conjugates [FA01]; Fatty Acids and Conjugates [FA01]; Fatty Acids and Conjugates [FA01]; Fatty Acids and Conjugates [FA01] > Unsaturated fatty acids [FA0103]; Branched fatty acids [FA0102]; Hydroxy fatty acids [FA0105]; Amino fatty acids [FA0110]; Carbocyclic fatty acids [FA0114] > -; -; -; -; - > - > - $$$$