LMFA07050368 LIPID_MAPS_STRUCTURE_DATABASE 63 66 0 0 0 0 999 V2000 29.1247 -1.7356 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.4573 -1.2507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8698 -2.5202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.7898 -1.7356 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.0448 -2.5202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.3547 -3.1877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3790 -5.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1218 -6.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6645 -6.1891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9501 -5.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2356 -6.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6929 -4.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9501 -4.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6929 -3.7141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2640 -3.7141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9784 -3.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4074 -2.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2804 -1.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6929 -2.0640 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 22.1054 -1.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9784 -2.4765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.2639 -2.0640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1218 -2.0640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7718 -2.0640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4218 -2.0640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9468 -1.2390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9468 -2.8890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5968 -1.2390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5968 -2.8890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9468 -2.0640 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 25.5968 -2.0640 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 27.0052 -1.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5598 -3.1877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7348 -4.0127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3848 -4.0127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5598 -4.0127 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 27.5598 -4.8377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9093 -1.4807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5225 -2.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2449 -0.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2369 -1.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5225 -2.8577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0654 -0.8132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9514 -2.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2370 -3.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9514 -2.8576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6658 -1.6201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8363 -5.7766 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 24.5508 -7.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5508 -6.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2652 -5.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9797 -6.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8047 -6.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2172 -5.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2172 -6.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4547 -6.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2797 -6.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0422 -5.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0422 -6.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4547 -4.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2797 -4.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4547 -7.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2797 -7.6180 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 2 0 0 0 0 52 53 1 0 0 0 0 54 53 2 0 0 0 0 53 55 1 0 0 0 0 58 54 1 0 0 0 0 58 56 2 0 0 0 0 55 59 2 0 0 0 0 59 56 1 0 0 0 0 56 57 1 0 0 0 0 58 60 1 0 0 0 0 59 62 1 0 0 0 0 60 61 1 0 0 0 0 62 63 1 0 0 0 0 M END > LMFA07050368 > sinapoyl-CoA > 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} > C32H46N7O20P3S > 973.17 > Fatty Acyls [FA] > Fatty esters [FA07] > Fatty acyl CoAs [FA0705] > - > [(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acroyl]-CoA > RBFUWESMWRUGFY-GSNIOFLCSA-N > InChI=1S/C32H46N7O20P3S/c1-32(2,27(44)30(45)35-8-7-21(40)34-9-10-63-22(41)6-5-17-11-18(53-3)24(42)19(12-17)54-4)14-56-62(51,52)59-61(49,50)55-13-20-26(58-60(46,47)48)25(43)31(57-20)39-16-38-23-28(33)36-15-37-29(23)39/h5-6,11-12,15-16,20,25-27,31,42-44H,7-10,13-14H2,1-4H3,(H,34,40)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b6-5+/t20-,25-,26-,27+,31-/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(/C=C/C2C=C(OC)C(O)=C(OC)C=2)=O)C)O1)N1C=NC2C(N)=NC=NC1=2 > - > - > 15540 > CoA 11:5;O3 > - > - > 11966120 > - > Fatty Acyls [FA]; 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]; Fatty Acids and Conjugates [FA01] > Unsaturated fatty acids [FA0103]; Branched fatty acids [FA0102]; Hydroxy fatty acids [FA0105]; Amino fatty acids [FA0110]; Methoxy fatty acids [FA0108]; Carbocyclic fatty acids [FA0114] > -; -; -; -; -; - > - > - $$$$