Mrv0541 03121516322D 36 40 0 0 0 0 999 V2000 2.2903 -6.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 -5.6389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5772 -6.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5854 -4.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5854 -5.2285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2980 -3.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0107 -4.4034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0118 -5.2285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7235 -5.6398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4344 -5.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4334 -4.4016 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7214 -3.9855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7226 -3.1624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3854 -2.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 -2.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 -1.8961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1312 -1.8951 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3846 -1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7185 -0.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0494 -1.1098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 -5.6433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0075 -6.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 -6.6524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6787 -7.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1169 -8.0409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7234 -6.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4342 -6.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4341 -7.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1494 -6.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4822 -7.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1484 -3.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4296 -3.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4769 -1.8950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9561 -1.8950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -3.5667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -4.8083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 1 3 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 16 1 0 0 0 0 2 1 1 0 0 0 0 5 21 1 1 0 0 0 4 6 1 0 0 0 0 7 12 1 0 0 0 0 8 22 1 6 0 0 0 8 9 1 0 0 0 0 22 23 1 0 0 0 0 9 10 1 0 0 0 0 23 24 1 0 0 0 0 10 11 1 0 0 0 0 24 25 2 0 0 0 0 11 12 1 0 0 0 0 9 26 1 6 0 0 0 13 14 1 0 0 0 0 26 27 1 0 0 0 0 5 2 1 0 0 0 0 27 28 2 0 0 0 0 2 8 1 0 0 0 0 27 29 1 0 0 0 0 7 6 1 0 0 0 0 24 30 1 0 0 0 0 14 17 1 0 0 0 0 11 31 1 6 0 0 0 16 15 1 0 0 0 0 12 32 1 6 0 0 0 15 13 1 0 0 0 0 12 13 1 0 0 0 0 16 33 1 1 0 0 0 16 17 1 0 0 0 0 17 34 1 1 0 0 0 7 8 1 0 0 0 0 13 35 1 6 0 0 0 2 3 1 6 0 0 0 7 36 1 1 0 0 0 M END > CHEBI:67468 > ajubractin E > A diterpenoid isolated from the aerial parts of Ajuga bracteosa. > 3 > 3beta-hydroxy-14,15-dihydroclerodin; 3-epi-14,15-dihydrocaryoptinol > {(1R,2S,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-5-[(2S,3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-2-hydroxy-5,6-dimethyloctahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl acetate > C24H36O8 > 452.53780 > 452.24102 > 0 > C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CC[C@H](O)[C@]22CO2)[C@@]1(C)[C@@H]1C[C@H]2CCO[C@H]2O1 > InChI=1S/C24H36O8/c1-13-9-20(31-15(3)26)23(11-29-14(2)25)17(5-6-18(27)24(23)12-30-24)22(13,4)19-10-16-7-8-28-21(16)32-19/h13,16-21,27H,5-12H2,1-4H3/t13-,16-,17-,18+,19+,20+,21+,22+,23+,24-/m1/s1 > YGOONLMJIAXMBW-PVSOBBEXSA-N > 21534270 > 21539300 $$$$