Ketcher 02191816592D 1 1.00000 0.00000 0 79 82 0 1 0 999 V2000 19.2249 -8.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2249 -7.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0902 -8.6132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0902 -6.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9554 -8.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9554 -7.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8209 -8.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8239 -6.6147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3563 -6.6147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3563 -8.6013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6801 -11.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6801 -10.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5454 -11.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5454 -9.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4108 -11.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4108 -10.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8148 -11.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9492 -11.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8148 -9.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9492 -10.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0839 -11.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2187 -11.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0842 -9.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2187 -10.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3534 -11.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3537 -9.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2762 -11.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1418 -11.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2762 -9.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1418 -10.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4881 -11.0988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.3531 -12.5979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6539 -3.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8456 -2.5895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3452 -4.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0371 -3.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3459 -4.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9325 -4.9356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6181 -9.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5006 -10.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6180 -8.5710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7527 -8.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8872 -8.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6524 -6.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7527 -7.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6524 -5.5733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9216 -5.5733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7870 -5.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5178 -4.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1527 -2.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6524 -3.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1520 -2.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7870 -4.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9216 -3.5746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3831 -3.5746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3816 -3.5746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3801 -3.5746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3824 -2.5753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3824 -4.5739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3808 -2.5753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3808 -4.5739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3824 -3.5746 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.3808 -3.5746 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.0867 -2.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7586 -4.9356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7592 -5.9348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7578 -5.9348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7586 -5.9348 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.7586 -6.9341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6043 -2.8680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3469 -3.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0108 -1.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2122 -3.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3469 -4.5358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0045 -2.0596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0776 -3.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2124 -5.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0776 -4.5358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9430 -3.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 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 6 4 1 0 0 0 6 5 1 0 0 0 5 7 1 6 0 0 6 8 1 1 0 0 2 9 1 6 0 0 1 10 1 1 0 0 13 11 1 0 0 0 14 12 1 0 0 0 15 13 1 0 0 0 16 14 1 0 0 0 17 11 1 0 0 0 18 17 1 0 0 0 19 12 1 0 0 0 20 19 1 0 0 0 21 18 1 0 0 0 22 21 2 0 0 0 23 20 1 0 0 0 24 23 1 0 0 0 25 22 1 0 0 0 26 24 1 0 0 0 27 15 1 0 0 0 28 27 1 0 0 0 29 16 1 0 0 0 30 28 1 0 0 0 30 29 1 0 0 0 25 31 1 0 0 0 25 32 2 0 0 0 10 26 1 0 0 0 33 70 1 1 0 0 34 33 1 0 0 0 35 33 1 0 0 0 36 34 1 0 0 0 37 35 1 0 0 0 35 38 1 6 0 0 36 64 1 1 0 0 37 36 1 0 0 0 37 65 1 6 0 0 45 42 1 0 0 0 42 41 1 0 0 0 41 39 1 0 0 0 39 40 1 0 0 0 42 43 2 0 0 0 44 46 1 0 0 0 48 46 1 0 0 0 45 44 1 0 0 0 48 47 2 0 0 0 48 53 1 0 0 0 53 51 1 0 0 0 51 49 1 0 0 0 49 55 1 0 0 0 51 50 1 0 0 0 51 52 1 0 0 0 53 54 1 6 0 0 55 62 1 0 0 0 62 56 1 0 0 0 56 63 1 0 0 0 63 57 1 0 0 0 62 58 2 0 0 0 62 59 1 0 0 0 63 60 2 0 0 0 63 61 1 0 0 0 64 57 1 0 0 0 65 68 1 0 0 0 68 66 1 0 0 0 68 67 1 0 0 0 68 69 2 0 0 0 71 70 1 0 0 0 72 70 1 0 0 0 73 71 2 0 0 0 74 71 1 0 0 0 75 72 2 0 0 0 76 73 1 0 0 0 75 73 1 0 0 0 77 74 2 0 0 0 78 76 2 0 0 0 79 76 1 0 0 0 78 77 1 0 0 0 40 31 1 0 0 0 M CHG 4 59 -1 61 -1 66 -1 67 -1 M END > CHEBI:140043 > oscr#35-CoA(4-) > An acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate groups of oscr#35-CoA; major species at pH 7.3. > 3 > oscr#35-coenzyme A(4-); (2E)-20-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]icos-2-enoyl-coenzyme A(4-); (2E)-20-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]icos-2-enoyl-CoA(4-) > C47H78N7O21P3S > 1202.146 > 1201.42063 > -4 > [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCC/C=C/C(SCCNC(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)=O > InChI=1S/C47H82N7O21P3S/c1-32-33(55)27-34(56)46(72-32)69-25-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-37(58)79-26-24-49-36(57)22-23-50-44(61)41(60)47(2,3)29-71-78(67,68)75-77(65,66)70-28-35-40(74-76(62,63)64)39(59)45(73-35)54-31-53-38-42(48)51-30-52-43(38)54/h19,21,30-35,39-41,45-46,55-56,59-60H,4-18,20,22-29H2,1-3H3,(H,49,57)(H,50,61)(H,65,66)(H,67,68)(H2,48,51,52)(H2,62,63,64)/p-4/b21-19+/t32-,33+,34+,35+,39+,40+,41-,45+,46+/m0/s1 > OHCFXYRJFYDIDU-NDHIWMSKSA-J $$$$