Mrv1652304282205442D 22 23 0 0 1 0 999 V2000 5.4132 1.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2035 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2223 0.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7527 -0.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2528 -1.2635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9741 -0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1839 -0.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6839 0.0131 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6650 0.8378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1346 1.5162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9132 1.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6346 2.1724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9529 2.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4528 3.5897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7712 3.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8748 1.0748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4052 0.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5805 0.3777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9053 -0.2597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6020 1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9930 -1.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9437 0.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 8 1 6 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 1 11 1 0 0 0 0 10 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 8 19 1 6 0 0 0 16 20 1 1 0 0 0 6 21 1 0 0 0 0 1 22 1 0 0 0 0 M END > NP0058372 > NP-MRD > C[C@H]1[C@H]2[C@@H](OC1=O)\C=C(C)/C(=O)C\C=C(C)\C[C@@H]2OC(C)=O > InChI=1S/C17H22O5/c1-9-5-6-13(19)10(2)8-15-16(11(3)17(20)22-15)14(7-9)21-12(4)18/h5,8,11,14-16H,6-7H2,1-4H3/b9-5+,10-8-/t11-,14-,15-,16+/m0/s1 > ZVKWUOHTNNPKJA-DVSHTSAISA-N > C17H22O5 > 306.358 > 306.146723808 > 3 > 44 > 31.70607694619745 > 1 > 0 > 0 > 1 > (3S,3aR,4S,11aS)-3,6,10-trimethyl-2,9-dioxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl acetate > 1.88 > 2.103192191333334 > -3.17 > 0 > 2 > 0 > 16.271354863204248 > -5.796751343660086 > 69.67 > 81.5584 > 2 > 1 > 2.09e-01 g/l > (3S,3aR,4S,11aS)-3,6,10-trimethyl-2,9-dioxo-3H,3aH,4H,5H,8H,11aH-cyclodeca[b]furan-4-yl acetate > 0 > NP0058372 > (+)-Heliangolidin $$$$