CDK 9/10/12,15:50 51 54 0 0 0 0 0 0 0 0999 V2000 -1.4750 -10.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 -10.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 -9.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 -10.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 -10.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1875 -10.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1958 -11.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 -10.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 -9.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1875 -9.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 -11.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3125 -11.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 -11.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 -11.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 -10.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9000 -10.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 -11.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 -8.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8958 -11.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9000 -9.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 -12.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1875 -7.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 -12.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1833 -12.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1875 -7.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9792 -11.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6125 -9.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7667 -8.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6125 -10.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 -10.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6083 -12.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 -12.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 -12.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9042 -8.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3292 -9.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 -9.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -11.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 -9.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 -8.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0542 -8.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6582 -7.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6540 -7.0964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3748 -8.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3793 -9.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3838 -9.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 -9.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 -9.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8089 -11.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6181 -7.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3331 -8.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -7.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 15 1 0 0 0 0 6 16 1 6 0 0 0 8 17 1 1 0 0 0 9 18 1 6 0 0 0 19 16 1 0 0 0 0 10 20 1 6 0 0 0 21 17 1 0 0 0 0 22 18 1 0 0 0 0 23 13 2 0 0 0 0 24 19 2 0 0 0 0 25 22 2 0 0 0 0 26 21 2 0 0 0 0 27 20 1 0 0 0 0 3 28 1 1 0 0 0 29 27 2 0 0 0 0 15 30 1 1 0 0 0 31 19 1 0 0 0 0 12 32 1 6 0 0 0 33 21 1 0 0 0 0 34 22 1 0 0 0 0 35 27 1 0 0 0 0 4 36 1 6 0 0 0 5 37 1 1 0 0 0 7 14 1 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 3 38 1 0 0 0 0 8 2 1 0 0 0 0 38 39 1 0 0 0 0 3 4 1 0 0 0 0 38 40 1 1 0 0 0 4 1 1 0 0 0 0 40 41 1 0 0 0 0 2 5 1 0 0 0 0 41 42 2 0 0 0 0 6 1 1 0 0 0 0 41 43 1 0 0 0 0 1 7 1 6 0 0 0 39 44 2 0 0 0 0 4 8 1 0 0 0 0 44 45 1 0 0 0 0 9 3 1 0 0 0 0 2 46 1 6 0 0 0 15 45 1 0 0 0 0 10 6 1 0 0 0 0 45 47 2 0 0 0 0 5 11 1 0 0 0 0 30 48 1 0 0 0 0 2 12 1 0 0 0 0 34 49 1 0 0 0 0 12 13 1 0 0 0 0 49 50 1 0 0 0 0 1 14 1 0 0 0 0 49 51 1 0 0 0 0 M END > CHEBI:68215 > Gemmacolide M, (rel)- > A natural product found in Dichotella gemmacea. > 2 > C34H46O15 > 694.72000 > 694.28367 > 0 > [H][C@@]12OC(=O)[C@H](C)[C@@]1(O)[C@@H](OC(C)=O)[C@]1([H])[C@@](C)([C@H](OC(C)=O)\C=C/C(=C)[C@H]2OC)[C@@H](OC(=O)CC(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]11CO1 > InChI=1S/C34H46O15/c1-15(2)13-23(39)48-27-25(45-19(6)36)28(46-20(7)37)33(14-43-33)26-30(47-21(8)38)34(41)17(4)31(40)49-29(34)24(42-10)16(3)11-12-22(32(26,27)9)44-18(5)35/h11-12,15,17,22,24-30,41H,3,13-14H2,1-2,4-10H3/b12-11-/t17-,22?,24+,25+,26+,27-,28+,29-,30-,32+,33-,34-/m0/s1 > NPDWRKAPYWUGGC-KTEJYYAWSA-N > 21721519 $$$$