Ketcher 11201715592D 1 1.00000 0.00000 0 66 69 0 1 0 999 V2000 7.7589 -10.1188 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6255 -10.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6192 -11.6302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1953 -5.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3831 -4.6105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8850 -6.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5707 -5.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8810 -6.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4752 -6.9680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9854 -10.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8894 -10.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1157 -10.6209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2462 -10.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 -10.6209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1504 -8.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2462 -9.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1504 -7.6086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4112 -7.6086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2807 -7.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0200 -6.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6483 -4.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1504 -5.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6524 -4.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2807 -6.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4112 -5.6003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8894 -5.6003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8976 -5.6003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9057 -5.6003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8935 -4.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8935 -6.6044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9016 -4.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9016 -6.6044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8935 -5.6003 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.9016 -5.6003 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.6157 -4.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2908 -6.9680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2867 -7.9721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2948 -7.9721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2908 -7.9721 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.2908 -8.9762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1502 -4.8904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8965 -5.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5587 -3.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7660 -5.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8965 -6.5663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5572 -4.0780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6356 -5.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7661 -7.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6356 -6.5662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5051 -5.0602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9761 -10.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1035 -10.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2371 -10.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3645 -10.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4981 -10.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8469 -10.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4373 -11.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8469 -11.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8921 -11.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8921 -10.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0213 -12.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8553 -12.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0813 -11.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1466 -11.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3049 -12.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5573 -11.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 4 41 1 1 0 0 5 4 1 0 0 0 6 4 1 0 0 0 7 5 1 0 0 0 8 6 1 0 0 0 6 9 1 6 0 0 7 35 1 1 0 0 8 7 1 0 0 0 8 36 1 6 0 0 16 13 1 0 0 0 13 12 1 0 0 0 12 10 1 0 0 0 10 11 1 0 0 0 11 1 1 0 0 0 13 14 2 0 0 0 15 17 1 0 0 0 19 17 1 0 0 0 16 15 1 0 0 0 19 18 2 0 0 0 19 24 1 0 0 0 24 22 1 0 0 0 22 20 1 0 0 0 20 26 1 0 0 0 22 21 1 0 0 0 22 23 1 0 0 0 24 25 1 6 0 0 26 33 1 0 0 0 33 27 1 0 0 0 27 34 1 0 0 0 34 28 1 0 0 0 33 29 2 0 0 0 33 30 1 0 0 0 34 31 2 0 0 0 34 32 1 0 0 0 35 28 1 0 0 0 36 39 1 0 0 0 39 37 1 0 0 0 39 38 1 0 0 0 39 40 2 0 0 0 42 41 1 0 0 0 43 41 1 0 0 0 44 42 2 0 0 0 45 42 1 0 0 0 46 43 2 0 0 0 47 44 1 0 0 0 46 44 1 0 0 0 48 45 2 0 0 0 49 47 2 0 0 0 50 47 1 0 0 0 49 48 1 0 0 0 52 51 1 0 0 0 53 52 1 0 0 0 54 53 1 0 0 0 55 54 1 0 0 0 2 55 1 0 0 0 56 57 2 0 0 0 57 58 1 0 0 0 58 59 1 0 0 0 59 60 1 0 0 0 60 56 1 0 0 0 60 51 1 1 0 0 58 61 2 0 0 0 59 62 1 1 0 0 62 63 1 0 0 0 63 64 2 0 0 0 64 65 1 0 0 0 65 66 1 0 0 0 M END > CHEBI:139107 > (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA > An oxo fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoic acid. > 3 > dnOPDA-coenzyme A; dnOPDA-CoA; dinor-OPDA-coenzyme A; dinor-OPDA-CoA; 6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoyl-coenzyme A; 6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoyl-CoA; (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-coenzyme A > C37H58N7O18P3S > 1013.881 > 1013.27719 > 0 > S(C(=O)CCCCC[C@@H]1[C@@H](C(C=C1)=O)C/C=C\CC)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O > InChI=1S/C37H58N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,13-14,21-24,26,30-32,36,48-49H,4,6,8-12,15-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/b7-5-/t23-,24-,26+,30+,31+,32-,36+/m0/s1 > JGHNLAZCRGYSEE-WZGLBKMISA-N $$$$