Ketcher 09231516372D 1 1.00000 0.00000 0 68 70 0 1 0 999 V2000 16.0382 -2.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2297 -1.6434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7295 -3.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4214 -2.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7302 -3.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3167 -3.9892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8685 -7.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7680 -7.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0032 -7.6242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1380 -7.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2725 -7.6242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 -5.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1380 -6.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 -4.6268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3070 -4.6268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1721 -4.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9029 -3.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -1.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 -2.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5371 -1.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1721 -3.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3069 -2.6284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7680 -2.6284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7664 -2.6284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7646 -2.6284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7672 -1.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7672 -3.6277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7656 -1.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7656 -3.6277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7672 -2.6284 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.7656 -2.6284 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.4712 -1.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1430 -3.9892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1438 -4.9884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1420 -4.9884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1430 -4.9884 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.1430 -5.9877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9884 -1.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7310 -2.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3949 -1.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5962 -2.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7310 -3.5896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3885 -1.1135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4616 -2.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5963 -4.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4616 -3.5894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3268 -2.0907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7764 -8.6234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.5639 -9.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4292 -8.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6416 -9.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5070 -8.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6416 -10.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3723 -9.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2376 -8.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1028 -9.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9681 -8.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8335 -9.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6987 -8.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4293 -7.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5640 -7.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6987 -7.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8335 -7.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9682 -7.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1029 -7.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2376 -7.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3723 -7.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3722 -10.1223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 3 6 1 6 0 0 4 32 1 1 0 0 5 4 1 0 0 0 5 33 1 6 0 0 9 7 1 0 0 0 7 8 1 0 0 0 10 9 1 0 0 0 13 10 1 0 0 0 10 11 2 0 0 0 12 14 1 0 0 0 13 12 1 0 0 0 16 14 1 0 0 0 16 15 2 0 0 0 16 21 1 0 0 0 19 17 1 0 0 0 17 23 1 0 0 0 19 18 1 0 0 0 21 19 1 0 0 0 19 20 1 0 0 0 21 22 1 6 0 0 23 30 1 0 0 0 30 24 1 0 0 0 24 31 1 0 0 0 31 25 1 0 0 0 32 25 1 0 0 0 30 26 2 0 0 0 30 27 1 0 0 0 31 28 2 0 0 0 31 29 1 0 0 0 33 36 1 0 0 0 36 34 1 0 0 0 36 35 1 0 0 0 36 37 2 0 0 0 39 38 1 0 0 0 40 38 1 0 0 0 41 39 2 0 0 0 42 39 1 0 0 0 43 40 2 0 0 0 44 41 1 0 0 0 43 41 1 0 0 0 45 42 2 0 0 0 46 44 2 0 0 0 47 44 1 0 0 0 46 45 1 0 0 0 8 48 1 0 0 0 59 49 1 0 0 0 49 50 2 0 0 0 60 50 1 0 0 0 51 52 1 0 0 0 51 53 2 0 0 0 51 48 1 0 0 0 52 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 58 59 1 0 0 0 61 60 1 0 0 0 62 61 1 0 0 0 63 62 1 0 0 0 64 63 1 0 0 0 65 64 1 0 0 0 66 65 1 0 0 0 67 66 1 0 0 0 54 68 2 0 0 0 M END > CHEBI:88007 > 3-oxooleoyl-CoA > An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxooleic acid. > 3 > 3-oxooleoyl-coenzyme A; (9Z)-3-oxooctadecenoyl-coenzyme A; (9Z)-3-oxooctadecenoyl-CoA > 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(9Z)-3-oxooctadecan-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} > C39H66N7O18P3S > 1045.966 > 1045.33979 > 0 > [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(CCCCC/C=C\CCCCCCCC)=O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O > InChI=1S/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h11-12,25-26,28,32-34,38,50-51H,4-10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b12-11-/t28-,32-,33-,34+,38-/m1/s1 > AVEYYKDEKGJVBU-BPMMELMSSA-N $$$$