454217 -OEChem-04252413152D 58 61 0 1 0 0 0 0 0999 V2000 3.2055 -2.2949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9877 0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9131 2.8780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0896 3.8612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1922 -3.7185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5682 0.8038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 -1.1319 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0274 -1.7253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9696 -2.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7896 -0.0945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8887 0.3394 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0889 -1.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0191 -0.2340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9662 -2.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5427 -3.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6662 1.3143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6906 0.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2896 2.0962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0211 -0.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2896 2.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9131 1.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7364 1.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 2.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2880 -3.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 2.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8881 1.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4661 -3.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7303 -1.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5290 -0.5138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4723 -1.2084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 -1.8697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8222 0.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0173 -2.7059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5841 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9151 -1.4701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9821 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2780 -3.6354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1034 -3.3394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4948 1.1252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1754 -0.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9819 0.3215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4023 -0.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0603 -0.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3694 0.7270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8482 2.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1517 2.7006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2184 1.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5262 2.7856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4089 1.8732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6472 2.1082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1129 -3.3516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9565 -4.2144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8193 -4.3708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3866 3.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5153 3.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6134 2.7978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1727 0.9418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 1 0 0 0 1 24 1 0 0 0 0 11 2 1 1 0 0 0 2 45 1 0 0 0 0 18 3 1 6 0 0 0 3 49 1 0 0 0 0 4 23 2 0 0 0 0 5 24 2 0 0 0 0 6 26 1 0 0 0 0 6 58 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 1 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 30 1 6 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 19 1 1 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 16 40 1 1 0 0 0 17 21 2 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 26 1 0 0 0 0 22 25 2 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 454217 > 1 > 825 > 6 > 3 > 3 > AAADceB4OAAAAAAAAAAAAAAAGAAAAQAAAAAwAAAABggAAACAAAAAGgAACAAAD0SggAICCAAABgCIAqDSCAIAAAAgAAAACAFAAEgAFBIAAQACUAAFwAAIEYPK7PyPgAAAAAAAAADCAAYAADAAAAAAAAAAAA== > [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate > acetic acid [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] ester > [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate > [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate > [(1R,2S,6R,10S,11R,13S,15R)-8-(hydroxymethyl)-4,12,12,15-tetramethyl-1,6-bis(oxidanyl)-5-oxidanylidene-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] ethanoate > acetic acid [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-5-keto-4,12,12,15-tetramethyl-8-methylol-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] ester > InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17-,20-,21+,22-/m1/s1 > BOJKFRKNLSCGHY-HXGSDTCMSA-N > 0.7 > 390.20423867 > C22H30O6 > 390.5 > CC1CC2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=O)C > C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)OC(=O)C > 104 > 390.20423867 > 0 > 28 > 7 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 8 1 5 10 30 6 13 19 5 16 40 5 11 2 5 18 3 6 7 29 5 $$$$