LMFA07050399 LIPID_MAPS_STRUCTURE_DATABASE 57 59 0 0 0 999 V2000 17.8435 -15.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7006 -15.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5752 -15.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4324 -15.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3071 -15.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6832 -14.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5404 -13.5493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2126 -8.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4045 -8.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9039 -9.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5963 -8.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9051 -9.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4910 -10.4227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0451 -13.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9445 -14.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1800 -14.0567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3151 -13.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4500 -14.0567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2144 -12.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3151 -12.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2144 -11.0601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4844 -11.0601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3493 -10.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0795 -9.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7150 -8.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2144 -9.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7139 -8.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3493 -9.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4842 -9.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9445 -9.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9422 -9.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9400 -9.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9434 -8.0633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9434 -10.0610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9411 -8.0633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9411 -10.0610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9434 -9.0622 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.9411 -9.0622 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.6463 -8.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3178 -10.4227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3190 -11.4215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3167 -11.4215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3178 -11.4215 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.3178 -12.4205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1625 -8.3559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9050 -9.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5689 -7.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7699 -8.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9050 -10.0232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5623 -7.5478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6350 -9.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7700 -10.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6350 -10.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5000 -8.5246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8096 -13.5572 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.9689 -15.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1133 -15.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 8 45 1 1 0 0 0 9 8 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 10 13 1 6 0 0 0 11 39 1 1 0 0 0 12 11 1 0 0 0 0 12 40 1 6 0 0 0 16 14 1 0 0 0 0 14 15 1 0 0 0 0 15 55 1 0 0 0 0 17 16 1 0 0 0 0 20 17 1 0 0 0 0 17 18 2 0 0 0 0 19 21 1 0 0 0 0 20 19 1 0 0 0 0 23 21 1 0 0 0 0 23 22 2 0 0 0 0 23 28 1 0 0 0 0 26 24 1 0 0 0 0 24 30 1 0 0 0 0 26 25 1 0 0 0 0 28 26 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 6 0 0 0 30 37 1 0 0 0 0 37 31 1 0 0 0 0 31 38 1 0 0 0 0 38 32 1 0 0 0 0 39 32 1 0 0 0 0 37 33 2 0 0 0 0 37 34 1 0 0 0 0 38 35 2 0 0 0 0 38 36 1 0 0 0 0 40 43 1 0 0 0 0 43 41 1 0 0 0 0 43 42 1 0 0 0 0 43 44 2 0 0 0 0 46 45 1 0 0 0 0 47 45 1 0 0 0 0 48 46 2 0 0 0 0 49 46 1 0 0 0 0 50 47 2 0 0 0 0 51 48 1 0 0 0 0 50 48 1 0 0 0 0 52 49 2 0 0 0 0 53 51 2 0 0 0 0 54 51 1 0 0 0 0 53 52 1 0 0 0 0 6 55 1 0 0 0 0 1 56 1 0 0 0 56 57 1 0 0 0 M END > LMFA07050399 > Valproyl-CoA > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-propylpentanoyl)sulfanyl]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] > - > > UCIOSJWVYJWBEO-SXQYHYLKSA-N > InChI=1S/C29H50N7O17P3S/c1-5-7-17(8-6-2)28(41)57-12-11-31-19(37)9-10-32-26(40)23(39)29(3,4)14-50-56(47,48)53-55(45,46)49-13-18-22(52-54(42,43)44)21(38)27(51-18)36-16-35-20-24(30)33-15-34-25(20)36/h15-18,21-23,27,38-39H,5-14H2,1-4H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,21-,22-,23+,27-/m1/s1 > C(CC)C(C(SCCNC(=O)CCNC([C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O1)N1C=NC2C(N)=NC=NC1=2)=O)=O)CCC > - > HMDB0013115 > - > CoA 8:0 > - > - > 101620640 > - > 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] > -; -; -; -; - > 10116 > 6407400 $$$$