LMFA07050279 LIPID_MAPS_STRUCTURE_DATABASE 67 69 0 0 0 999 V2000 18.7180 -12.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9097 -12.3557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4093 -13.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1013 -12.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4102 -13.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9966 -14.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5485 -17.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4480 -18.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6831 -18.3365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8180 -17.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9526 -18.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7175 -16.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8180 -16.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7175 -15.3391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9870 -15.3391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8522 -14.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5829 -13.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2180 -12.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7175 -13.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2171 -12.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8522 -13.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9869 -13.3407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4480 -13.3407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4463 -13.3407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4446 -13.3407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4472 -12.3416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4472 -14.3398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4455 -12.3416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4455 -14.3398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4472 -13.3407 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.4455 -13.3407 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.1511 -12.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8228 -14.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8237 -15.7007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8219 -15.7007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8228 -15.7007 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.8228 -16.6999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6682 -12.6343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4108 -13.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0747 -11.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2760 -12.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4108 -14.3019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0683 -11.8259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1413 -13.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2762 -14.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1413 -14.3018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0065 -12.8031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3134 -17.8369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.1786 -19.3357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1786 -18.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0439 -17.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9092 -18.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7744 -17.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6397 -18.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5050 -17.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3703 -18.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2355 -17.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1008 -18.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9661 -18.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8314 -19.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6966 -18.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5619 -19.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4273 -18.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2926 -19.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1578 -18.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0231 -19.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8884 -18.8361 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 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 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 58 59 3 0 0 0 0 M END > LMFA07050279 > 9-octadecynoyl-CoA > 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[octadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate} > C39H66N7O17P3S > 1029.34 > Fatty Acyls [FA] > Fatty esters [FA07] > Fatty acyl CoAs [FA0705] > - > 9-octadecynoyl-coenzyme A;Delta(9)-octadecynoyl-CoA;Delta(9)-octadecynoyl-coenzyme A;octadec-9-ynoyl-CoA;octadec-9-ynoyl-coenzyme A > NNLVYCRSYQYJOT-LFZQUHGESA-N > InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34+,38-/m1/s1 > [C@@H]1([C@H](O)[C@H](OP(=O)(O)O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(CCCCCCCC#CCCCCCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2 > - > - > 53151 > CoA 18:2 > - > - > 44224032 > - > 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] > -; -; -; -; - > 32630 > 8453 $$$$