Ketcher 01132010302D 1 1.00000 0.00000 0 37 38 0 1 0 999 V2000 13.6125 -5.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8793 -5.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7463 -5.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6125 -6.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7459 -7.1906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8796 -6.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4821 -5.1946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7403 -4.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0128 -5.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1663 -5.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1708 -5.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6685 -6.5848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0398 -6.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3023 -5.2298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3038 -6.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2994 -7.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4396 -5.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5711 -6.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4442 -4.7138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4788 -7.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9442 -8.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0778 -8.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2115 -8.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3452 -8.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9442 -7.1829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2115 -7.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3452 -6.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3452 -5.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0778 -6.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0778 -5.6823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3450 -9.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2113 -10.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0777 -9.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9441 -10.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8104 -9.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6767 -10.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8106 -8.6883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 1 7 1 1 0 0 4 1 1 0 0 0 3 2 1 0 0 0 6 2 1 0 0 0 3 8 1 1 0 0 5 4 1 0 0 0 6 5 1 0 0 0 2 9 1 6 0 0 9 10 1 0 0 0 12 11 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 1 0 0 11 14 1 6 0 0 11 15 1 0 0 0 15 16 1 1 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 6 0 0 4 20 1 6 0 0 21 22 1 0 0 0 23 22 1 0 0 0 24 23 1 0 0 0 21 25 1 0 0 0 27 26 2 0 0 0 20 27 1 0 0 0 28 27 1 0 0 0 26 29 1 0 0 0 29 25 1 0 0 0 29 30 2 0 0 0 24 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 37 2 0 0 0 M CHG 1 36 -1 M END > CHEBI:145790 > mupirocin(1-) > A monocarboxylic acid anion that is the conjugate base of mupirocin obtained by the deprotonation of the carboxy group; major microspecies at pH 7.3. > 3 > 9-({(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-({(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl}methyl)tetrahydro-2H-pyran-2-yl]-3-methylbut-2-enoyl}oxy)nonanoate > C26H43O9 > 499.622 > 499.29126 > -1 > [C@H]1([C@@H]([C@H](CO[C@H]1C\C(=C\C(OCCCCCCCCC([O-])=O)=O)\C)C[C@]2([C@](O2)([H])[C@@H](C)[C@H](C)O)[H])O)O > InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/p-1/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1 > MINDHVHHQZYEEK-HBBNESRFSA-M $$$$