180423 -OEChem-05142410102D 60 64 0 1 0 0 0 0 0999 V2000 4.3177 1.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7899 1.7928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4870 0.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5402 2.0780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4004 -1.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6172 -2.0310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7841 -3.5496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6664 0.3840 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7655 0.8179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7603 -0.6534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8959 0.2444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5674 0.8179 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9042 -1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6389 -1.1840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5430 1.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 -0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1664 2.5746 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1664 2.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5237 -0.6638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 0.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6330 -2.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3890 3.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2553 -0.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1321 -1.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1539 -2.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9870 -0.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0306 -2.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8637 -1.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8855 -2.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7623 -2.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9996 1.1867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7798 -1.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3803 -0.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8780 0.0266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5436 -1.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 -1.6884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1762 -1.4935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1564 2.2775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9844 1.5238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3491 -0.7300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7963 -1.3913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3044 3.1791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6078 2.8436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5329 -1.2837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 1.2442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4446 0.9642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7246 0.1333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0130 -2.1804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6294 -2.8040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2530 -2.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9934 3.4116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5269 4.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7845 3.6875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6434 -0.1424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8465 -0.1598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6239 -2.4283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9734 0.0318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0442 -3.2075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3937 -0.7474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1608 -2.3292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 3 19 1 0 0 0 0 4 17 1 0 0 0 0 19 5 1 6 0 0 0 5 23 1 0 0 0 0 6 30 1 0 0 0 0 6 60 1 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 1 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 1 0 0 0 11 33 1 0 0 0 0 12 34 1 6 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 6 0 0 0 14 37 1 0 0 0 0 15 18 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 18 1 0 0 0 0 17 22 1 6 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 26 28 2 0 0 0 0 26 57 1 0 0 0 0 27 29 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 M END > 180423 > 1 > 662 > 7 > 1 > 4 > AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEABIkAAACRAAAAGgAADAAADUSwmAMyCIAABgCIAiDSCAACAAAkAAAIiAEACMgZJjKANRiicQAkwAEOuYfI6PyOwAAAAAAAAACAAAYAADAAAAAAAAAAAA== > 4-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid > 4-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid > 4-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid > 4-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid > 4-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid > 4-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid > InChI=1S/C23H30O7/c1-13-4-9-18-14(2)20(26-12-15-5-7-16(8-6-15)19(24)25)27-21-23(18)17(13)10-11-22(3,28-21)29-30-23/h5-8,13-14,17-18,20-21H,4,9-12H2,1-3H3,(H,24,25)/t13-,14-,17+,18+,20+,21-,22+,23?/m1/s1 > UVNHKOOJXSALHN-CNFKBLBSSA-N > 4.1 > 418.19915329 > C23H30O7 > 418.5 > CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OCC5=CC=C(C=C5)C(=O)O)C > C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3C24[C@H]1CC[C@@](O3)(OO4)C)OCC5=CC=C(C=C5)C(=O)O)C > 83.4 > 418.19915329 > 0 > 30 > 7 > 1 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 11 20 5 12 34 6 14 21 6 17 22 6 24 25 8 24 26 8 25 27 8 26 28 8 27 29 8 28 29 8 19 5 6 8 10 3 9 31 5 $$$$