6857724 -OEChem-05052413172D 59 63 0 1 0 0 0 0 0999 V2000 3.4447 -0.5244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7926 2.9151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9265 1.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9265 -2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9265 1.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9265 -2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4265 -2.9151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9265 -0.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1945 1.4151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0605 0.9151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6118 1.0787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1118 0.2126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5369 -0.1193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2809 1.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0900 0.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 0.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9265 1.4151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1945 2.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6118 -0.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9265 2.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9265 1.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4265 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0605 2.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4265 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4265 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9265 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4265 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4265 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4265 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4265 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9265 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9265 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0605 0.0651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1858 1.8142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8008 -0.5443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5909 2.3587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7794 2.1862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1548 -0.1961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7100 0.4205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5739 1.4859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 0.8686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6575 2.7251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0749 -0.9634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9218 -1.1903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1487 -0.3434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5091 1.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8189 2.0256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8896 0.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7365 0.0121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9635 0.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0605 3.5351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8439 0.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5342 -0.0615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6165 -0.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7365 1.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5465 -0.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2365 -2.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2365 1.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2365 -2.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 20 2 0 0 0 0 3 25 2 0 0 0 0 4 27 1 0 0 0 0 4 57 1 0 0 0 0 5 28 1 0 0 0 0 5 58 1 0 0 0 0 6 32 1 0 0 0 0 6 59 1 0 0 0 0 7 32 2 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 54 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 1 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 33 1 1 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 1 0 0 0 12 15 1 0 0 0 0 12 19 1 1 0 0 0 13 16 1 0 0 0 0 13 35 1 6 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 6 0 0 0 18 23 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 6857724 > 1 > 888 > 7 > 4 > 5 > AAADceB6OAAAAAAAAAAAAAAAAAAAAaIAAAA0YIEAAAAAAACBAAAAHgAQCAAAD1yhmAIyzoLABgCIAqXSWACCAAAlIAAIiAEHTMgKJzbSlJOGcUhl9BXY2Ye+7/TvoAAASAAIEADAAAaQADAgAYAADAAAAA== > 3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxy-benzoic acid > 3-[[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]-1-oxopropyl]amino]-2,4-dihydroxybenzoic acid > 3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid > 3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid > 3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxidanylidene-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-bis(oxidanyl)benzoic acid > 2,4-dihydroxy-3-[3-[(1S,5S,6R,7S,9S,10S)-4-keto-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid > InChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1 > CSOMAHTTWTVBFL-OFBLZTNGSA-N > 2.3 > 441.17875220 > C24H27NO7 > 441.5 > CC12CC34CC1CC(C3C(C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)O)O)O2 > C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)O)O)O2 > 133 > 441.17875220 > 0 > 32 > 6 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 10 33 5 11 34 5 12 19 5 13 35 6 17 22 6 26 27 8 26 28 8 27 29 8 28 30 8 29 31 8 30 31 8 9 18 5 $$$$