Berkeleylactone E Mrv1652301062102222D 27 27 0 0 0 0 999 V2000 2.9394 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1144 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9534 -0.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4951 -1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 -1.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8092 -1.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4951 -1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9534 -0.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1144 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9534 0.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4951 1.4951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8092 1.9534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 2.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 1.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4951 1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0784 2.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9534 0.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1249 2.7157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0784 2.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8753 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0889 1.0680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4587 2.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2556 2.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8389 2.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6254 3.6150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6358 2.6046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 13 19 1 6 0 0 0 12 20 1 6 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 18 2 1 0 0 0 0 M END > NP0016379 > NP-MRD > C[C@@H]1CCCCCCCCC[C@H](OC(=O)CCC(O)=O)[C@H](O)\C=C/C(=O)O1 > InChI=1S/C20H32O7/c1-15-9-7-5-3-2-4-6-8-10-17(16(21)11-13-19(24)26-15)27-20(25)14-12-18(22)23/h11,13,15-17,21H,2-10,12,14H2,1H3,(H,22,23)/b13-11-/t15-,16-,17+/m1/s1 > FHTCEVVYDAAWIA-UKHAXTBBSA-N > C20H32O7 > 384.469 > 384.21480337 > 5 > 59 > 41.40834837845126 > 1 > 2 > 0 > 1 > 4-{[(3Z,5R,6S,16R)-5-hydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy}-4-oxobutanoic acid > 3.20 > 3.647811951666667 > -3.83 > 0 > 1 > -1 > 13.74018129314656 > 4.231632810889555 > -3.3498211698587266 > 110.13000000000001 > 99.35299999999997 > 5 > 1 > 5.64e-02 g/l > 4-{[(3Z,5R,6S,16R)-5-hydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy}-4-oxobutanoic acid > 0 > NP0016379 > Berkeleylactone E $$$$