CDK 1030232201 25 27 0 0 0 0 0 0 0 0999 V2000 2.8579 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6975 0.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 -1.2921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7225 -0.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4278 -0.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4930 -1.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7591 -1.5156 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5329 -1.2296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1071 0.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0182 -2.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3174 -2.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7919 -2.3400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7262 -0.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0440 -1.8771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5862 -2.5634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8248 -3.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8722 -3.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6853 -3.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 -3.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2125 -2.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 8 6 1 0 0 0 0 6 9 1 6 0 0 0 7 10 2 0 0 0 0 8 11 1 1 0 0 0 12 8 1 0 0 0 0 13 10 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 17 12 1 0 0 0 0 12 18 1 6 0 0 0 13 19 1 1 0 0 0 20 17 1 0 0 0 0 17 21 1 6 0 0 0 20 22 1 1 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 12 13 1 0 0 0 0 15 17 1 0 0 0 0 19 20 1 0 0 0 0 M END > CHEBI:211704 > Indoxamycin A > 2 > (E)-3-[(1S,3R,4R,7R,8R,11S)-3-[(Z)-but-2-en-2-yl]-4,6,8,10,11-pentamethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-dien-8-yl]prop-2-enoic acid > C22H30O3 > 342.479 > 342.21949 > 0 > O=C(O)/C=C/[C@@]1(C=C([C@@H]2O[C@@H]([C@]3([C@@]2([C@@H]1C(=C3)C)C)C)/C(=C\C)/C)C)C > InChI=1S/C22H30O3/c1-8-13(2)18-21(6)12-14(3)17-20(5,10-9-16(23)24)11-15(4)19(25-18)22(17,21)7/h8-12,17-19H,1-7H3,(H,23,24)/b10-9+,13-8-/t17-,18-,19+,20-,21+,22-/m1/s1 > GNTZLKVQQONGDC-KVCWVVKNSA-N $$$$